Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_diMethylformamide.com Output=isavuconazole_2113413_PW6B95D3_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-77454.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= 77456. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.80D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3313 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3302 225. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01005 SCF Done: E(RPW6B95D3) = -1756.80416107 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32905 -24.89998 -24.89967 -19.35919 -14.57473 Alpha occ. eigenvalues -- -14.51358 -14.50940 -14.49157 -14.47644 -10.42026 Alpha occ. eigenvalues -- -10.40753 -10.39741 -10.39006 -10.38466 -10.38119 Alpha occ. eigenvalues -- -10.37765 -10.37324 -10.37123 -10.36502 -10.36194 Alpha occ. eigenvalues -- -10.35701 -10.35139 -10.34875 -10.34158 -10.34078 Alpha occ. eigenvalues -- -10.33693 -10.33231 -10.32457 -10.31790 -10.29333 Alpha occ. eigenvalues -- -8.11519 -6.05174 -6.04823 -6.04620 -1.26261 Alpha occ. eigenvalues -- -1.25690 -1.12026 -1.10330 -1.02798 -0.94729 Alpha occ. eigenvalues -- -0.94322 -0.91461 -0.90005 -0.87928 -0.86204 Alpha occ. eigenvalues -- -0.85797 -0.83268 -0.79910 -0.79756 -0.77404 Alpha occ. eigenvalues -- -0.76736 -0.74431 -0.69406 -0.68219 -0.65791 Alpha occ. eigenvalues -- -0.65522 -0.64115 -0.63455 -0.62414 -0.61563 Alpha occ. eigenvalues -- -0.59823 -0.58782 -0.57382 -0.56486 -0.55863 Alpha occ. eigenvalues -- -0.54783 -0.53917 -0.52522 -0.51961 -0.51323 Alpha occ. eigenvalues -- -0.49667 -0.49237 -0.48875 -0.48249 -0.47703 Alpha occ. eigenvalues -- -0.47059 -0.46341 -0.45967 -0.45615 -0.45365 Alpha occ. eigenvalues -- -0.44594 -0.44385 -0.43495 -0.43239 -0.42931 Alpha occ. eigenvalues -- -0.42594 -0.40664 -0.40424 -0.39582 -0.38975 Alpha occ. eigenvalues -- -0.38660 -0.38304 -0.37939 -0.36876 -0.35785 Alpha occ. eigenvalues -- -0.35407 -0.34093 -0.33391 -0.32843 -0.32301 Alpha occ. eigenvalues -- -0.31116 -0.30448 -0.29179 -0.28601 -0.27477 Alpha occ. eigenvalues -- -0.26814 -0.25009 -0.19373 Alpha virt. eigenvalues -- -0.15008 -0.06663 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0.56914 0.57370 0.58047 0.58532 Alpha virt. eigenvalues -- 0.59125 0.59706 0.60024 0.60313 0.60817 Alpha virt. eigenvalues -- 0.61452 0.61673 0.62626 0.62978 0.63262 Alpha virt. eigenvalues -- 0.64401 0.64771 0.65514 0.66310 0.66602 Alpha virt. eigenvalues -- 0.66894 0.67458 0.67594 0.68184 0.68976 Alpha virt. eigenvalues -- 0.70891 0.71062 0.71727 0.71876 0.73087 Alpha virt. eigenvalues -- 0.73179 0.73495 0.74273 0.75550 0.76449 Alpha virt. eigenvalues -- 0.76913 0.77257 0.77837 0.78254 0.79145 Alpha virt. eigenvalues -- 0.79283 0.79737 0.80282 0.80359 0.81068 Alpha virt. eigenvalues -- 0.82731 0.82787 0.83387 0.83909 0.84359 Alpha virt. eigenvalues -- 0.84625 0.85022 0.86418 0.86596 0.87143 Alpha virt. eigenvalues -- 0.87444 0.88204 0.88827 0.89141 0.89550 Alpha virt. eigenvalues -- 0.90287 0.90654 0.91203 0.91957 0.93084 Alpha virt. eigenvalues -- 0.93614 0.94394 0.94880 0.95673 0.96911 Alpha virt. eigenvalues -- 0.97905 0.99327 0.99673 1.00674 1.01706 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000965 0.000062 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000007 0.017347 4 O 0.000000 0.000000 0.004851 0.007950 -0.000000 0.002834 5 H 0.000000 0.000000 -0.000187 0.000458 -0.000000 -0.000042 6 N 0.000000 -0.042127 -0.030502 0.000065 0.000000 -0.000000 7 N 0.000000 -0.048706 0.003403 -0.000067 -0.000001 -0.000013 8 N 0.000000 0.005670 -0.042694 0.000035 -0.000000 0.000066 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000644 10 N 0.903771 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403328 0.005315 -0.000039 0.000001 -0.000000 12 C 0.000000 0.005976 0.391006 0.001296 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001841 -0.000786 0.000001 -0.001808 14 C 0.000000 0.000001 -0.000420 -0.009827 0.000013 -0.024672 15 C -0.000000 0.000003 0.000144 -0.045769 0.000518 -0.009594 16 C -0.000000 0.000010 0.000089 0.357005 0.005704 -0.000248 17 C 0.000000 0.000009 0.000000 -0.015171 -0.043737 0.000010 18 C -0.000000 0.000007 0.000000 0.006539 0.363257 -0.000014 19 C 0.000000 0.000002 -0.000000 0.000030 -0.032032 0.000208 20 C 0.000000 0.000001 -0.000010 0.003661 0.002998 0.000895 21 C 0.000000 -0.000000 0.000043 0.000634 0.000003 0.347256 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025304 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000473 25 C 0.001304 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005248 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039675 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242875 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039853 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004816 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.670384 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532242 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.495727 0.000139 0.000000 -0.000001 34 H -0.000000 0.000000 0.000139 0.556220 -0.000143 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000143 0.575132 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.494453 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000215 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006205 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006380 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000090 -0.000002 -0.000000 0.000736 43 H -0.000000 0.000006 0.001115 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026461 0.000017 -0.000000 -0.000000 0.000103 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011686 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003013 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000203 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004213 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029750 9 N 0.004149 0.000021 0.000001 -0.000003 0.016667 0.000001 10 N 0.000000 -0.000001 0.000552 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004176 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372580 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028938 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006708 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000127 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.002005 21 C -0.000085 0.000000 0.000000 -0.000000 -0.000046 -0.000623 22 C 0.002269 -0.000003 -0.000000 0.000000 -0.000303 0.000127 23 C 0.359891 0.004655 0.000006 0.000001 0.000611 0.000000 24 C -0.005799 -0.011648 -0.000183 -0.000180 -0.012758 0.000000 25 C -0.005854 -0.036229 0.002928 0.003135 -0.040736 0.000000 26 C 0.002582 0.372012 -0.027441 0.000519 0.004762 0.000000 27 C 0.000100 -0.029775 0.378468 0.004210 0.000451 -0.000000 28 C 0.000001 0.003576 -0.040057 -0.040991 0.003732 0.000000 29 C 0.000002 0.000531 0.004127 0.379132 -0.033038 -0.000000 30 C -0.000198 0.004645 0.000582 -0.027955 0.376287 -0.000000 31 C 0.000000 -0.000215 -0.006205 -0.006380 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000736 37 H 0.457797 0.002430 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002430 0.552297 -0.004710 0.000015 -0.000135 0.000000 39 H -0.000002 -0.004710 0.537806 -0.000136 0.000015 0.000000 40 H 0.000000 0.000015 -0.000136 0.539937 -0.004631 0.000000 41 H -0.000010 -0.000135 0.000015 -0.004631 0.539179 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508539 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016914 43 1 S 0.000866 2 F -0.000000 3 F 0.000158 4 O -0.001663 5 H -0.000291 6 N 0.000081 7 N 0.002732 8 N -0.035288 9 N -0.000016 10 N 0.000000 11 C -0.000246 12 C -0.000642 13 C 0.383742 14 C -0.038492 15 C 0.006130 16 C 0.000044 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000014 21 C -0.002108 22 C 0.000929 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001115 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 -0.016914 43 H 0.518153 Mulliken charges: 1 1 S 0.406871 2 F -0.304347 3 F -0.311884 4 O -0.562921 5 H 0.348080 6 N -0.511377 7 N -0.284186 8 N -0.297273 9 N -0.493764 10 N -0.513844 11 C 0.205058 12 C 0.299991 13 C -0.035171 14 C 0.146453 15 C -0.008283 16 C -0.198094 17 C 0.331733 18 C -0.197983 19 C -0.186429 20 C 0.302518 21 C -0.047018 22 C 0.053149 23 C -0.322011 24 C 0.281468 25 C 0.061531 26 C -0.127944 27 C -0.091057 28 C 0.051035 29 C -0.084912 30 C -0.113618 31 C 0.264118 32 H 0.143871 33 H 0.170332 34 H 0.138871 35 H 0.128234 36 H 0.192154 37 H 0.209186 38 H 0.142517 39 H 0.154251 40 H 0.152799 41 H 0.149952 42 H 0.176258 43 H 0.181688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.406871 2 F -0.304347 3 F -0.311884 4 O -0.214842 6 N -0.511377 7 N -0.284186 8 N -0.297273 9 N -0.493764 10 N -0.513844 11 C 0.348928 12 C 0.470323 13 C 0.322776 14 C 0.146453 15 C -0.008283 16 C -0.059224 17 C 0.331733 18 C -0.069750 19 C -0.186429 20 C 0.302518 21 C 0.145136 22 C 0.053149 23 C -0.112825 24 C 0.281468 25 C 0.061531 26 C 0.014572 27 C 0.063195 28 C 0.051035 29 C 0.067887 30 C 0.036333 31 C 0.264118 Electronic spatial extent (au): = 101774.5675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7133 Y= -9.6110 Z= 6.3999 Tot= 11.5689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.6762 YY= -318.3090 ZZ= -181.2704 XY= -7.9607 XZ= 40.8814 YZ= -38.2681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.4090 YY= -92.2238 ZZ= 44.8148 XY= -7.9607 XZ= 40.8814 YZ= -38.2681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1123.3755 YYY= -5666.9617 ZZZ= -5139.1452 XYY= -539.4423 XXY= -1381.0077 XXZ= -1137.2681 XZZ= 89.4900 YZZ= -2325.5030 YYZ= -2068.4132 XYZ= 213.1673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7406.8296 YYYY= -80914.8077 ZZZZ= -109819.4667 XXXY= -8267.5827 XXXZ= -5323.1595 YYYX= -10428.7471 YYYZ= -38274.1312 ZZZX= -564.9860 ZZZY= -51842.2705 XXYY= -12306.3850 XXZZ= -12350.1144 YYZZ= -35970.6899 XXYZ= -8928.0410 YYXZ= -830.2137 ZZXY= 228.3734 N-N= 2.824317314206D+03 E-N=-9.757124975259D+03 KE= 1.743636871789D+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 -0.001672706 0.001716624 0.005280695 2 9 -0.002086711 -0.003358441 -0.003548922 3 9 0.003497586 0.003310617 0.003143383 4 8 -0.002640002 0.002211926 0.000081940 5 1 0.002780680 -0.001011221 -0.000343491 6 7 0.000083000 0.001570431 -0.002427014 7 7 0.000318296 -0.001969886 -0.000553814 8 7 -0.001017381 -0.001860342 -0.002019447 9 7 -0.000770913 0.000026025 0.003207193 10 7 -0.000325231 0.000475377 0.001080836 11 6 0.000377930 0.001850548 -0.003208910 12 6 -0.000442386 -0.000013225 0.006062492 13 6 0.001539039 0.000569317 0.004028264 14 6 -0.002360687 -0.005069817 -0.001795429 15 6 0.003169466 0.000905888 0.003166855 16 6 0.000725980 -0.001581843 -0.001741224 17 6 0.000974131 0.004300390 0.003872242 18 6 -0.001330200 -0.007458887 0.000310717 19 6 0.003554426 0.016063175 0.002580635 20 6 -0.008010813 -0.010638990 -0.007539432 21 6 -0.000089970 0.000011353 0.002295701 22 6 0.000691650 -0.003502337 -0.002347145 23 6 0.002357930 -0.004257516 -0.007059727 24 6 0.000102847 0.007020476 -0.000979847 25 6 -0.000353663 0.000360740 0.000808337 26 6 0.000401722 -0.002173644 -0.000491254 27 6 -0.000343700 -0.000809988 0.001715127 28 6 0.000404154 -0.000791311 -0.001248274 29 6 -0.000244769 0.002439519 0.000065719 30 6 0.000040736 0.000505758 -0.000289361 31 6 0.000499389 -0.000595186 -0.001699563 32 1 0.000094974 0.000003217 0.000033584 33 1 0.000080760 0.000745580 0.000235140 34 1 -0.000416834 0.000285059 0.001054595 35 1 0.000274120 -0.000012311 -0.000702066 36 1 0.000381742 0.000064514 -0.000009751 37 1 0.000335636 -0.000022914 -0.000465840 38 1 -0.000316623 0.000839268 0.000485349 39 1 0.000220507 -0.000095056 -0.000878964 40 1 0.000199007 -0.000452569 -0.000562326 41 1 -0.000321298 0.000235801 0.000906068 42 1 0.000088069 -0.000709154 0.000259720 43 1 -0.000449890 0.000873034 -0.000762789 ------------------------------------------------------------------- Cartesian Forces: Max 0.016063175 RMS 0.002868940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554087 RMS 0.001496717 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01186 0.01195 0.01213 Eigenvalues --- 0.01411 0.01525 0.01589 0.01623 0.01716 Eigenvalues --- 0.01716 0.01789 0.01839 0.01875 0.01990 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02191 Eigenvalues --- 0.02192 0.02214 0.02226 0.02226 0.02248 Eigenvalues --- 0.02256 0.02259 0.02264 0.02269 0.02287 Eigenvalues --- 0.02314 0.02357 0.02388 0.02486 0.02519 Eigenvalues --- 0.02549 0.02583 0.04489 0.05538 0.05672 Eigenvalues --- 0.06796 0.07776 0.09240 0.12668 0.15935 Eigenvalues --- 0.15960 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16864 0.17851 0.22000 0.22001 0.22043 Eigenvalues --- 0.22969 0.23129 0.23306 0.23471 0.23662 Eigenvalues --- 0.23917 0.24000 0.24689 0.24851 0.24933 Eigenvalues --- 0.24966 0.24971 0.24977 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.26374 0.27991 0.28280 Eigenvalues --- 0.34830 0.35359 0.35441 0.35449 0.35777 Eigenvalues --- 0.35871 0.35885 0.35911 0.35935 0.35953 Eigenvalues --- 0.36025 0.36037 0.36294 0.36299 0.36368 Eigenvalues --- 0.40112 0.41247 0.42172 0.42897 0.42996 Eigenvalues --- 0.43589 0.44579 0.45354 0.46048 0.46089 Eigenvalues --- 0.46683 0.46996 0.47287 0.47578 0.48191 Eigenvalues --- 0.48732 0.50487 0.51873 0.52534 0.53469 Eigenvalues --- 0.53795 0.54226 0.54395 0.56675 0.57435 Eigenvalues --- 0.59215 0.62866 1.28752 RFO step: Lambda=-1.82926739D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03113161 RMS(Int)= 0.00025990 Iteration 2 RMS(Cart)= 0.00048886 RMS(Int)= 0.00002620 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00195 0.00000 -0.00687 -0.00687 3.34426 R2 3.20621 -0.00619 0.00000 -0.01710 -0.01711 3.18910 R3 2.53030 0.00520 0.00000 0.00903 0.00903 2.53933 R4 2.56519 0.00572 0.00000 0.01066 0.01066 2.57585 R5 1.82919 -0.00256 0.00000 -0.00475 -0.00475 1.82444 R6 2.66949 -0.00119 0.00000 -0.00272 -0.00272 2.66677 R7 2.56526 0.00014 0.00000 0.00069 0.00069 2.56595 R8 2.48199 0.00441 0.00000 0.00707 0.00706 2.48905 R9 2.55496 0.00120 0.00000 0.00180 0.00180 2.55676 R10 2.48728 0.00034 0.00000 0.00063 0.00063 2.48791 R11 2.54676 -0.00305 0.00000 -0.00578 -0.00578 2.54099 R12 2.71402 0.00168 0.00000 0.00417 0.00417 2.71818 R13 2.51988 0.00159 0.00000 0.00278 0.00279 2.52267 R14 2.53885 -0.00373 0.00000 -0.00651 -0.00651 2.53234 R15 2.18933 0.00122 0.00000 0.00095 0.00095 2.19028 R16 2.03617 -0.00002 0.00000 -0.00006 -0.00006 2.03611 R17 2.03511 -0.00055 0.00000 -0.00150 -0.00150 2.03360 R18 2.91530 0.00040 0.00000 0.00139 0.00139 2.91669 R19 2.04953 -0.00060 0.00000 -0.00170 -0.00170 2.04783 R20 2.05951 -0.00122 0.00000 -0.00347 -0.00347 2.05604 R21 2.95838 0.00030 0.00000 0.00113 0.00113 2.95951 R22 2.77323 -0.00010 0.00000 -0.00029 -0.00029 2.77294 R23 2.63511 -0.00086 0.00000 -0.00219 -0.00223 2.63288 R24 2.62816 0.00086 0.00000 0.00191 0.00190 2.63006 R25 2.61480 -0.00038 0.00000 -0.00119 -0.00122 2.61358 R26 2.04042 -0.00033 0.00000 -0.00090 -0.00090 2.03952 R27 2.63914 0.00046 0.00000 0.00091 0.00092 2.64006 R28 2.58329 0.00620 0.00000 0.01229 0.01233 2.59562 R29 2.04964 0.00023 0.00000 0.00064 0.00064 2.05028 R30 2.56539 0.00243 0.00000 0.00489 0.00492 2.57032 R31 2.61736 -0.00272 0.00000 -0.00563 -0.00563 2.61173 R32 2.04221 0.00007 0.00000 0.00019 0.00019 2.04240 R33 2.62455 0.00478 0.00000 0.01000 0.00999 2.63455 R34 2.03624 -0.00030 0.00000 -0.00082 -0.00082 2.03542 R35 2.77456 -0.00008 0.00000 -0.00023 -0.00023 2.77433 R36 2.63973 0.00051 0.00000 0.00110 0.00110 2.64083 R37 2.64073 0.00092 0.00000 0.00197 0.00197 2.64270 R38 2.61166 -0.00047 0.00000 -0.00094 -0.00094 2.61071 R39 2.04432 -0.00092 0.00000 -0.00257 -0.00257 2.04175 R40 2.64080 0.00060 0.00000 0.00131 0.00131 2.64211 R41 2.04262 -0.00065 0.00000 -0.00179 -0.00179 2.04083 R42 2.64089 0.00059 0.00000 0.00128 0.00128 2.64218 R43 2.69893 -0.00064 0.00000 -0.00155 -0.00155 2.69738 R44 2.61167 -0.00095 0.00000 -0.00196 -0.00196 2.60972 R45 2.04283 -0.00055 0.00000 -0.00152 -0.00152 2.04131 R46 2.04183 -0.00060 0.00000 -0.00166 -0.00166 2.04017 A1 1.55115 -0.00038 0.00000 -0.00214 -0.00217 1.54898 A2 1.88803 0.00272 0.00000 0.01682 0.01682 1.90485 A3 1.78673 0.00096 0.00000 0.00587 0.00586 1.79259 A4 1.78190 0.00212 0.00000 0.00763 0.00764 1.78954 A5 1.91384 -0.00016 0.00000 -0.00137 -0.00139 1.91245 A6 2.09835 0.00187 0.00000 0.00853 0.00852 2.10686 A7 2.26004 -0.00169 0.00000 -0.00572 -0.00574 2.25430 A8 1.96070 -0.00169 0.00000 -0.00630 -0.00630 1.95440 A9 2.01521 -0.00239 0.00000 -0.00964 -0.00964 2.00558 A10 2.14782 0.00121 0.00000 0.00493 0.00493 2.15275 A11 2.12013 0.00118 0.00000 0.00470 0.00470 2.12482 A12 1.92689 -0.00053 0.00000 -0.00245 -0.00246 1.92444 A13 2.21646 0.00083 0.00000 0.00472 0.00472 2.22118 A14 2.13983 -0.00030 0.00000 -0.00227 -0.00227 2.13756 A15 1.93791 -0.00120 0.00000 -0.00527 -0.00528 1.93264 A16 1.87603 0.00059 0.00000 0.00591 0.00591 1.88195 A17 1.92015 0.00012 0.00000 -0.00302 -0.00303 1.91711 A18 1.92462 0.00052 0.00000 0.00516 0.00517 1.92979 A19 1.88464 0.00031 0.00000 -0.00077 -0.00079 1.88385 A20 1.92083 -0.00035 0.00000 -0.00207 -0.00206 1.91877 A21 1.83067 -0.00031 0.00000 -0.00122 -0.00121 1.82946 A22 1.93708 0.00019 0.00000 0.00778 0.00776 1.94484 A23 1.95521 0.00112 0.00000 0.00918 0.00916 1.96436 A24 1.91177 0.00081 0.00000 0.00193 0.00188 1.91364 A25 1.98109 -0.00152 0.00000 -0.01449 -0.01449 1.96659 A26 1.84961 -0.00025 0.00000 -0.00275 -0.00281 1.84680 A27 2.09182 -0.00098 0.00000 -0.00318 -0.00318 2.08864 A28 2.10766 0.00198 0.00000 0.00856 0.00856 2.11622 A29 2.07889 -0.00099 0.00000 -0.00471 -0.00473 2.07416 A30 2.08133 -0.00097 0.00000 -0.00629 -0.00637 2.07496 A31 2.13137 -0.00006 0.00000 0.00033 0.00030 2.13167 A32 2.06693 0.00107 0.00000 0.00741 0.00739 2.07432 A33 2.07087 -0.00157 0.00000 -0.00505 -0.00514 2.06573 A34 2.09061 0.00029 0.00000 0.00229 0.00221 2.09282 A35 2.11931 0.00132 0.00000 0.00431 0.00423 2.12354 A36 2.04185 0.00357 0.00000 0.01657 0.01654 2.05840 A37 2.07977 -0.00192 0.00000 -0.00839 -0.00852 2.07124 A38 2.15849 -0.00159 0.00000 -0.00631 -0.00644 2.15205 A39 2.15075 -0.00955 0.00000 -0.03654 -0.03639 2.11436 A40 2.06841 -0.00260 0.00000 -0.01042 -0.01046 2.05795 A41 2.12580 -0.00402 0.00000 -0.01605 -0.01610 2.10970 A42 2.08713 0.00665 0.00000 0.02707 0.02710 2.11423 A43 2.22952 0.00037 0.00000 0.00174 0.00171 2.23123 A44 2.04639 -0.00031 0.00000 -0.00153 -0.00156 2.04483 A45 2.00697 -0.00005 0.00000 0.00011 0.00008 2.00705 A46 1.96540 0.00162 0.00000 0.00639 0.00638 1.97178 A47 2.19037 0.00012 0.00000 0.00035 0.00034 2.19071 A48 2.12636 -0.00176 0.00000 -0.00715 -0.00716 2.11919 A49 1.94626 0.00107 0.00000 0.00448 0.00446 1.95072 A50 2.10417 -0.00100 0.00000 -0.00511 -0.00510 2.09906 A51 2.23272 -0.00007 0.00000 0.00058 0.00059 2.23330 A52 2.00119 -0.00062 0.00000 -0.00234 -0.00235 1.99884 A53 2.08900 0.00123 0.00000 0.00487 0.00487 2.09387 A54 2.19292 -0.00062 0.00000 -0.00247 -0.00247 2.19045 A55 2.12500 -0.00137 0.00000 -0.00553 -0.00553 2.11947 A56 2.08043 0.00038 0.00000 0.00144 0.00144 2.08187 A57 2.07776 0.00099 0.00000 0.00409 0.00409 2.08185 A58 2.10726 -0.00065 0.00000 -0.00265 -0.00265 2.10460 A59 2.10167 0.00076 0.00000 0.00399 0.00399 2.10566 A60 2.07423 -0.00010 0.00000 -0.00133 -0.00133 2.07290 A61 2.09161 -0.00067 0.00000 -0.00269 -0.00269 2.08892 A62 2.10282 -0.00032 0.00000 -0.00271 -0.00271 2.10011 A63 2.08875 0.00099 0.00000 0.00540 0.00540 2.09416 A64 2.09113 0.00154 0.00000 0.00634 0.00634 2.09747 A65 2.09399 -0.00056 0.00000 -0.00235 -0.00235 2.09164 A66 2.09807 -0.00097 0.00000 -0.00399 -0.00399 2.09408 A67 2.09322 -0.00106 0.00000 -0.00461 -0.00461 2.08861 A68 2.08793 0.00105 0.00000 0.00553 0.00553 2.09347 A69 2.10203 0.00001 0.00000 -0.00092 -0.00092 2.10111 A70 2.10538 -0.00014 0.00000 -0.00046 -0.00046 2.10492 A71 2.07258 0.00087 0.00000 0.00518 0.00518 2.07776 A72 2.10522 -0.00073 0.00000 -0.00472 -0.00472 2.10050 A73 3.13983 0.00011 0.00000 0.00567 0.00567 3.14550 A74 3.14128 0.00000 0.00000 0.00020 0.00020 3.14148 D1 -0.00169 -0.00011 0.00000 -0.00761 -0.00761 -0.00929 D2 3.09103 -0.00035 0.00000 -0.01720 -0.01724 3.07379 D3 -0.00538 0.00018 0.00000 0.01050 0.01048 0.00510 D4 3.12667 0.00012 0.00000 0.00586 0.00584 3.13251 D5 -2.87864 -0.00060 0.00000 0.00356 0.00356 -2.87508 D6 -0.81561 0.00028 0.00000 0.00908 0.00905 -0.80656 D7 1.24805 0.00082 0.00000 0.01678 0.01682 1.26487 D8 0.00458 -0.00012 0.00000 -0.00325 -0.00323 0.00135 D9 3.13899 -0.00010 0.00000 -0.00384 -0.00384 3.13515 D10 -0.01487 0.00007 0.00000 0.00294 0.00294 -0.01192 D11 3.12811 0.00018 0.00000 0.00556 0.00556 3.13367 D12 -0.01620 -0.00006 0.00000 -0.00016 -0.00015 -0.01636 D13 -3.01382 -0.00002 0.00000 -0.00888 -0.00893 -3.02275 D14 0.00723 0.00009 0.00000 0.00211 0.00210 0.00933 D15 -3.12730 0.00007 0.00000 0.00269 0.00269 -3.12461 D16 0.02063 -0.00005 0.00000 -0.00199 -0.00199 0.01865 D17 -3.12227 -0.00015 0.00000 -0.00447 -0.00445 -3.12672 D18 3.00089 0.00032 0.00000 0.00938 0.00934 3.01023 D19 -0.14202 0.00022 0.00000 0.00690 0.00688 -0.13514 D20 1.72211 0.00045 0.00000 0.02076 0.02076 1.74287 D21 -0.38432 0.00015 0.00000 0.01382 0.01383 -0.37049 D22 -2.47577 0.00015 0.00000 0.01450 0.01451 -2.46126 D23 -1.24349 0.00025 0.00000 0.00931 0.00929 -1.23420 D24 2.93327 -0.00005 0.00000 0.00237 0.00236 2.93563 D25 0.84182 -0.00005 0.00000 0.00304 0.00305 0.84486 D26 0.00855 0.00002 0.00000 0.00243 0.00240 0.01096 D27 -3.08621 0.00020 0.00000 0.01140 0.01137 -3.07484 D28 -0.01304 0.00015 0.00000 0.00595 0.00593 -0.00711 D29 3.14026 0.00008 0.00000 0.00126 0.00123 3.14149 D30 1.21162 -0.00021 0.00000 -0.01127 -0.01128 1.20034 D31 -0.86847 -0.00067 0.00000 -0.02069 -0.02069 -0.88916 D32 -2.93173 0.00007 0.00000 -0.00932 -0.00931 -2.94104 D33 -2.99408 0.00010 0.00000 -0.00394 -0.00395 -2.99804 D34 1.20900 -0.00035 0.00000 -0.01336 -0.01335 1.19565 D35 -0.85426 0.00038 0.00000 -0.00198 -0.00198 -0.85623 D36 -0.89479 0.00018 0.00000 -0.00387 -0.00389 -0.89868 D37 -2.97489 -0.00028 0.00000 -0.01330 -0.01329 -2.98818 D38 1.24504 0.00045 0.00000 -0.00192 -0.00192 1.24312 D39 -0.08278 0.00054 0.00000 0.03792 0.03792 -0.04486 D40 -3.11812 0.00045 0.00000 0.03083 0.03081 -3.08731 D41 1.93044 0.00075 0.00000 0.04204 0.04207 1.97251 D42 -1.10490 0.00066 0.00000 0.03495 0.03496 -1.06994 D43 -2.20935 -0.00077 0.00000 0.02402 0.02403 -2.18532 D44 1.03849 -0.00086 0.00000 0.01693 0.01692 1.05541 D45 0.09497 -0.00024 0.00000 0.00772 0.00770 0.10267 D46 -3.01847 -0.00050 0.00000 -0.00684 -0.00685 -3.02532 D47 -1.97447 0.00042 0.00000 0.01285 0.01289 -1.96158 D48 1.19528 0.00016 0.00000 -0.00171 -0.00167 1.19361 D49 2.20988 0.00048 0.00000 0.02079 0.02076 2.23065 D50 -0.90355 0.00022 0.00000 0.00623 0.00621 -0.89734 D51 -3.06816 -0.00025 0.00000 -0.01172 -0.01171 -3.07986 D52 -0.01846 0.00023 0.00000 0.00752 0.00753 -0.01093 D53 -0.03107 0.00002 0.00000 -0.00394 -0.00395 -0.03502 D54 3.01863 0.00050 0.00000 0.01530 0.01528 3.03391 D55 0.05242 -0.00008 0.00000 -0.00248 -0.00250 0.04993 D56 3.12990 0.00020 0.00000 0.00720 0.00719 3.13709 D57 -2.98369 -0.00017 0.00000 -0.00960 -0.00964 -2.99333 D58 0.09378 0.00012 0.00000 0.00008 0.00005 0.09383 D59 -3.14016 -0.00040 0.00000 -0.01713 -0.01706 3.12597 D60 -0.07305 0.00026 0.00000 0.00700 0.00702 -0.06603 D61 0.08993 -0.00081 0.00000 -0.03532 -0.03531 0.05462 D62 -3.12615 -0.00015 0.00000 -0.01119 -0.01123 -3.13738 D63 -3.10566 0.00061 0.00000 0.02141 0.02146 -3.08419 D64 0.11697 -0.00007 0.00000 -0.00281 -0.00277 0.11420 D65 0.11125 0.00002 0.00000 -0.00269 -0.00268 0.10857 D66 -2.94930 -0.00066 0.00000 -0.02690 -0.02691 -2.97622 D67 -0.04711 -0.00008 0.00000 -0.00229 -0.00230 -0.04941 D68 3.00944 0.00063 0.00000 0.02308 0.02311 3.03255 D69 3.02069 0.00044 0.00000 0.01399 0.01394 3.03463 D70 -0.05461 0.00007 0.00000 0.00370 0.00369 -0.05092 D71 0.09162 0.00010 0.00000 0.00368 0.00367 0.09529 D72 -3.10308 -0.00007 0.00000 -0.00636 -0.00635 -3.10943 D73 -3.07759 0.00036 0.00000 0.01794 0.01793 -3.05965 D74 0.01090 0.00018 0.00000 0.00790 0.00791 0.01881 D75 0.01166 -0.00021 0.00000 -0.01176 -0.01177 -0.00010 D76 3.14074 -0.00012 0.00000 -0.00669 -0.00671 3.13403 D77 -3.11951 -0.00014 0.00000 -0.00665 -0.00665 -3.12616 D78 0.00956 -0.00005 0.00000 -0.00158 -0.00159 0.00797 D79 -3.05110 -0.00001 0.00000 -0.00098 -0.00098 -3.05208 D80 0.08952 -0.00000 0.00000 -0.00061 -0.00061 0.08891 D81 0.10359 -0.00009 0.00000 -0.00623 -0.00624 0.09735 D82 -3.03898 -0.00008 0.00000 -0.00587 -0.00587 -3.04484 D83 -3.13835 -0.00002 0.00000 -0.00071 -0.00070 -3.13905 D84 0.01218 -0.00005 0.00000 -0.00221 -0.00221 0.00997 D85 0.00421 -0.00002 0.00000 -0.00107 -0.00107 0.00314 D86 -3.12845 -0.00006 0.00000 -0.00257 -0.00258 -3.13102 D87 3.13844 0.00003 0.00000 0.00116 0.00116 3.13961 D88 -0.00255 0.00003 0.00000 0.00129 0.00129 -0.00126 D89 -0.00409 0.00003 0.00000 0.00152 0.00152 -0.00257 D90 3.13810 0.00004 0.00000 0.00164 0.00164 3.13974 D91 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D92 -3.13987 -0.00001 0.00000 -0.00051 -0.00051 -3.14038 D93 3.13144 0.00004 0.00000 0.00142 0.00142 3.13286 D94 -0.00707 0.00002 0.00000 0.00099 0.00099 -0.00608 D95 -0.00166 0.00002 0.00000 0.00081 0.00081 -0.00085 D96 3.14158 0.00000 0.00000 0.00012 0.00012 -3.14148 D97 3.13687 0.00003 0.00000 0.00122 0.00122 3.13810 D98 -0.00307 0.00001 0.00000 0.00053 0.00053 -0.00254 D99 0.00178 -0.00001 0.00000 -0.00037 -0.00037 0.00141 D100 -3.14048 -0.00001 0.00000 -0.00065 -0.00065 -3.14113 D101 -3.14147 0.00001 0.00000 0.00033 0.00033 -3.14114 D102 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D103 0.00113 -0.00002 0.00000 -0.00081 -0.00081 0.00032 D104 -3.14108 -0.00002 0.00000 -0.00093 -0.00093 3.14118 D105 -3.13979 -0.00001 0.00000 -0.00053 -0.00053 -3.14032 D106 0.00119 -0.00002 0.00000 -0.00065 -0.00065 0.00054 Item Value Threshold Converged? Maximum Force 0.009554 0.000002 NO RMS Force 0.001497 0.000001 NO Maximum Displacement 0.162486 0.000006 NO RMS Displacement 0.031294 0.000004 NO Predicted change in Energy=-9.340773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234514 5.328153 7.764795 2 9 0 -0.208473 7.370412 1.456437 3 9 0 3.079349 10.106196 4.803892 4 8 0 2.778782 5.893412 5.079230 5 1 0 1.832012 5.707966 5.042683 6 7 0 4.828951 6.235263 1.509086 7 7 0 4.805646 8.233962 2.552000 8 7 0 4.712059 7.227347 3.451180 9 7 0 1.904472 7.705077 8.764521 10 7 0 -0.157078 9.190565 15.908439 11 6 0 4.879940 7.588308 1.407052 12 6 0 4.713991 6.046741 2.807595 13 6 0 4.463008 7.504121 4.840556 14 6 0 2.973602 7.287280 5.182423 15 6 0 2.079782 8.067243 4.159963 16 6 0 1.275615 7.361061 3.267887 17 6 0 0.549384 8.063228 2.323234 18 6 0 0.542467 9.459938 2.292850 19 6 0 1.383656 10.126428 3.150065 20 6 0 2.157308 9.451878 4.042512 21 6 0 2.615230 7.809077 6.506241 22 6 0 2.240550 7.092480 7.627053 23 6 0 1.785938 5.492970 9.383314 24 6 0 1.654070 6.831676 9.749522 25 6 0 1.267787 7.317601 11.079941 26 6 0 1.102647 6.441660 12.156215 27 6 0 0.735816 6.917781 13.400149 28 6 0 0.529757 8.288410 13.583788 29 6 0 0.695042 9.173495 12.514110 30 6 0 1.061276 8.686956 11.274627 31 6 0 0.150809 8.783970 14.867636 32 1 0 4.980863 8.108081 0.468660 33 1 0 4.634246 5.106515 3.324978 34 1 0 1.251500 6.282266 3.246988 35 1 0 -0.160228 9.962901 1.636808 36 1 0 2.629878 8.882179 6.634095 37 1 0 1.624923 4.620202 9.993629 38 1 0 1.266004 5.380770 12.032941 39 1 0 0.610447 6.237249 14.229289 40 1 0 0.535295 10.231791 12.660252 41 1 0 1.191574 9.360449 10.440968 42 1 0 4.751807 8.531044 5.031227 43 1 0 5.050784 6.831900 5.462171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066427 0.000000 3 F 5.684223 5.431367 0.000000 4 O 2.797857 4.922383 4.232458 0.000000 5 H 2.777798 4.448423 4.577914 0.965453 0.000000 6 N 6.832851 5.164007 5.375963 4.131100 4.663260 7 N 6.498283 5.204553 3.399468 3.996655 4.628894 8 N 5.324702 5.311412 3.575381 2.857883 3.624372 9 N 2.599644 7.614764 4.778315 4.198562 4.224427 10 N 9.325067 14.566261 11.602749 11.694539 11.582298 11 C 7.247584 5.093316 4.595695 4.557678 5.103270 12 C 5.589097 5.273365 4.810035 2.988122 3.662812 13 C 4.272259 5.769998 2.947313 2.342641 3.192048 14 C 3.324617 4.900559 2.846182 1.411196 1.953711 15 C 4.530053 3.609811 2.360319 2.461544 2.531161 16 C 5.027364 2.341785 3.626091 2.773890 2.488413 17 C 6.319090 1.343755 4.090001 4.156180 3.819398 18 C 7.062355 2.372681 3.627499 5.048279 4.827194 19 C 6.711419 3.605395 2.368740 4.856591 4.827611 20 C 5.555760 4.076420 1.363082 3.758151 3.888835 21 C 2.807826 5.802262 2.896576 2.394344 2.677704 22 C 1.769706 6.644657 4.213823 2.866856 2.960195 23 C 1.687598 8.386766 6.627659 4.435226 4.346196 24 C 2.556685 8.516723 6.100259 4.894583 4.842388 25 C 3.985305 9.736219 7.102591 6.349799 6.273576 26 C 4.669646 10.819745 8.449428 7.293403 7.188367 27 C 6.044023 11.989529 9.463285 8.629063 8.515429 28 C 6.747591 12.184430 9.321552 9.117106 9.016930 29 C 6.301795 11.240089 8.124181 8.389181 8.314133 30 C 4.997695 9.987112 6.925118 7.009754 6.950218 31 C 8.169140 13.490274 10.564259 10.539187 10.431584 32 H 8.276716 5.333767 5.138332 5.568777 6.049587 33 H 5.051714 5.662915 5.440745 2.671957 3.341373 34 H 4.720936 2.553753 4.515244 2.416797 1.972647 35 H 8.047851 2.599203 4.532749 6.086772 5.802885 36 H 3.750453 6.095065 2.247195 3.372315 3.639342 37 H 2.416712 9.154706 7.690570 5.206128 5.073262 38 H 4.376968 10.862559 8.824795 7.134801 7.020764 39 H 6.727089 12.849142 10.483432 9.409755 9.282569 40 H 7.134319 11.587327 8.258957 9.018130 8.953984 41 H 4.950661 9.308178 5.991365 6.579347 6.549219 42 H 4.905881 6.223389 2.308658 3.294273 4.061416 43 H 3.936332 6.632924 3.878261 2.487850 3.435068 6 7 8 9 10 6 N 0.000000 7 N 2.254553 0.000000 8 N 2.183946 1.352981 0.000000 9 N 7.959540 6.876915 6.028464 0.000000 10 N 15.522102 14.280693 13.518359 7.582362 0.000000 11 C 1.357844 1.316546 2.082530 7.937216 15.434668 12 C 1.317149 2.204012 1.344632 6.791793 14.326306 13 C 3.583659 2.426430 1.438401 4.688709 12.111454 14 C 4.247642 3.342412 2.454186 3.761519 11.334508 15 C 4.235708 3.169176 2.852487 4.622106 12.012164 16 C 4.121528 3.706153 3.443925 5.543176 12.852363 17 C 4.724297 4.265823 4.393042 6.592020 13.650193 18 C 5.420955 4.443520 4.869465 6.842304 13.636208 19 C 5.450140 3.955897 4.424207 6.136474 12.885100 20 C 4.889022 3.273934 3.438745 5.041093 12.092348 21 C 5.687619 4.540316 3.750800 2.369773 9.899269 22 C 6.698072 5.799903 4.854325 1.334937 8.873101 23 C 8.474337 7.956037 6.838162 2.300081 7.747566 24 C 8.851010 7.981427 7.012630 1.340058 6.839361 25 C 10.269109 9.278036 8.370732 2.432421 5.371464 26 C 11.282256 10.448230 9.456363 3.707119 4.818980 27 C 12.594322 11.660968 10.718597 4.845062 3.500618 28 C 12.980635 11.831591 11.013049 5.045339 2.586432 29 C 12.117465 10.817737 10.102506 4.204568 3.499695 30 C 10.750440 9.503143 8.755855 2.824127 4.817699 31 C 14.381647 13.177440 12.392076 6.441068 1.159044 32 H 2.147792 2.094481 3.121437 8.857083 16.308187 33 H 2.146962 3.226112 2.126008 6.617615 14.070527 34 H 3.977520 4.113889 3.593096 5.735324 13.067312 35 H 6.229245 5.337294 5.874894 7.756614 14.292514 36 H 6.173152 4.670937 4.147879 2.539784 9.688946 37 H 9.212041 8.863076 7.689686 3.332463 7.684317 38 H 11.143440 10.514657 9.430364 4.061109 5.617757 39 H 13.401468 12.567643 11.574591 5.804542 3.482918 40 H 12.599850 11.153653 10.548889 4.841038 3.480553 41 H 10.137841 8.750218 8.111787 2.461494 5.633911 42 H 4.205002 2.497544 2.048842 4.767287 11.951813 43 H 4.004006 3.239594 2.077306 4.644054 11.908385 11 12 13 14 15 11 C 0.000000 12 C 2.089375 0.000000 13 C 3.459750 2.513938 0.000000 14 C 4.240067 3.194949 1.543445 0.000000 15 C 3.955854 3.584743 2.541669 1.566104 0.000000 16 C 4.062697 3.709681 3.557138 2.560088 1.393262 17 C 4.451815 4.652394 4.686786 3.828040 2.390755 18 C 4.806382 5.414470 5.068202 4.356660 2.790886 19 C 4.658771 5.277524 4.383681 3.836556 2.396816 20 C 4.222709 4.433577 3.122000 2.578995 1.391768 21 C 5.583849 4.603326 2.506349 1.467377 2.420408 22 C 6.775001 5.517124 3.587943 2.559596 3.605098 23 C 8.808180 7.219434 5.643410 4.719913 5.830662 24 C 8.976388 7.626900 5.695636 4.775682 5.740299 25 C 10.328877 9.051139 7.012428 6.139336 7.007667 26 C 11.451081 10.029679 8.120327 7.269754 8.218112 27 C 12.706602 11.348426 9.354270 8.524977 9.407898 28 C 12.949406 11.775365 9.619234 8.806678 9.553009 29 C 11.974679 10.961067 8.710213 7.905902 8.540087 30 C 10.637586 9.591855 7.373475 6.536897 7.213864 31 C 14.317179 13.181792 10.989786 10.198608 10.903619 32 H 1.077465 3.129051 4.443694 5.188677 4.695067 33 H 3.146124 1.076136 2.841622 3.311129 3.998549 34 H 4.272784 3.498196 3.787634 2.778776 2.169267 35 H 5.576269 6.361215 6.138722 5.436103 3.870074 36 H 5.835997 5.198590 2.911390 2.183850 2.662340 37 H 9.650601 7.950877 6.551785 5.663917 6.791219 38 H 11.438674 9.871126 8.152291 7.313020 8.358418 39 H 13.581741 12.137976 10.227194 9.409190 10.339205 40 H 12.349026 11.491345 9.165956 8.398417 8.906494 41 H 9.917468 9.036397 6.746321 5.926715 6.473973 42 H 3.746974 3.334326 1.083665 2.175274 2.848496 43 H 4.128599 2.788670 1.088011 2.144835 3.471120 16 17 18 19 20 16 C 0.000000 17 C 1.383048 0.000000 18 C 2.427651 1.397057 0.000000 19 C 2.769984 2.374121 1.373545 0.000000 20 C 2.397696 2.733072 2.380986 1.360153 0.000000 21 C 3.533019 4.672244 4.977384 4.260377 2.996406 22 C 4.472758 5.650920 6.077999 5.475631 4.292159 23 C 6.414720 7.614462 8.219351 7.777156 6.658456 24 C 6.514221 7.608339 7.984070 7.381148 6.299895 25 C 7.812178 8.817708 9.073514 8.413434 7.407549 26 C 8.937427 9.981138 10.330042 9.734846 8.718136 27 C 10.156309 11.137543 11.396141 10.760080 9.798349 28 C 10.384319 11.262823 11.351560 10.628736 9.748770 29 C 9.440055 10.252213 10.226411 9.437564 8.601377 30 C 8.118609 8.987686 9.029893 8.257391 7.354582 31 C 11.740700 12.571411 12.599030 11.858481 11.029753 32 H 4.703464 4.804109 4.985433 4.919711 4.748755 33 H 4.045570 5.141181 6.063022 5.983014 5.052946 34 H 1.079267 2.125586 3.392743 3.847654 3.391134 35 H 3.389932 2.140908 1.084962 2.168009 3.379279 36 H 3.934360 4.856198 4.851546 3.903804 2.695214 37 H 7.271171 8.476213 9.159517 8.786985 7.684031 38 H 8.985979 10.098888 10.584540 10.071772 9.011953 39 H 11.038919 12.045418 12.364017 11.767446 10.793380 40 H 9.849147 10.562046 10.396097 9.548533 8.803671 41 H 7.446994 8.245775 8.174538 7.333546 6.471572 42 H 4.069661 5.021199 5.106867 4.174741 2.925221 43 H 4.398499 5.624207 6.105416 5.444959 4.153544 21 22 23 24 25 21 C 0.000000 22 C 1.382070 0.000000 23 C 3.785449 2.418585 0.000000 24 C 3.521082 2.217398 1.394143 0.000000 25 C 4.793316 3.594354 2.544859 1.468111 0.000000 26 C 6.006658 4.715050 3.009300 2.499670 1.397466 27 C 7.200873 5.968532 4.389511 3.765325 2.413755 28 C 7.393959 6.311873 5.199659 4.252968 2.785033 29 C 6.453158 5.531957 4.953606 3.747905 2.414378 30 C 5.091458 4.151847 3.782029 2.473744 1.398456 31 C 8.771358 7.723613 6.601676 5.680346 4.212424 32 H 6.491379 7.731970 9.824327 9.941387 11.269919 33 H 4.636884 5.308643 6.705642 7.289198 8.738501 34 H 3.848850 4.562855 6.209920 6.538109 7.901097 35 H 6.004457 7.063009 9.152934 8.883264 9.910076 36 H 1.080791 2.083402 4.444905 3.855211 4.905990 37 H 4.828200 3.477332 1.077096 2.225097 2.929775 38 H 6.185588 4.826130 2.702488 2.733079 2.158594 39 H 8.132360 6.854063 5.041747 4.637974 3.393767 40 H 6.933075 6.172217 5.895665 4.613544 3.395060 41 H 4.462693 3.763263 4.053307 2.662084 2.141803 42 H 2.694784 3.887697 6.080043 5.894585 7.085038 43 H 2.824337 3.556969 5.275160 5.469831 6.790163 26 27 28 29 30 26 C 0.000000 27 C 1.381530 0.000000 28 C 2.403466 1.398144 0.000000 29 C 2.785166 2.423834 1.398179 0.000000 30 C 2.412522 2.784555 2.402827 1.381002 0.000000 31 C 3.707319 2.445080 1.427392 2.446835 3.707840 32 H 12.426442 13.662380 13.851045 12.829507 11.509438 33 H 9.604455 10.953881 11.498455 10.793415 9.422451 34 H 8.911897 10.186093 10.554381 9.723601 8.382226 35 H 11.164763 12.184082 12.083474 10.939395 9.798350 36 H 6.227550 7.295602 7.284319 6.197018 4.902362 37 H 2.875285 4.204017 5.248274 5.286774 4.300830 38 H 1.080449 2.124326 3.376619 3.865525 3.398208 39 H 2.140486 1.079961 2.151847 3.401549 3.864498 40 H 3.865364 3.401517 2.151669 1.080216 2.140825 41 H 3.386637 3.864077 3.385939 2.139957 1.079610 42 H 8.273291 9.421764 9.541009 8.536019 7.254265 43 H 7.781407 9.035364 9.408600 8.613095 7.289859 31 32 33 34 35 31 C 0.000000 32 H 15.202525 0.000000 33 H 12.917347 4.157895 0.000000 34 H 11.937735 4.996084 3.582100 0.000000 35 H 13.286890 5.588894 7.030034 4.258254 0.000000 36 H 8.599222 6.643715 5.405866 4.486866 5.824562 37 H 6.577684 10.684226 7.332356 6.958381 10.078078 38 H 4.567377 12.448735 9.340711 8.832094 11.450312 39 H 2.665435 14.558690 11.677908 11.001087 13.154658 40 H 2.667688 13.149454 11.411275 10.233340 11.048637 41 H 4.583766 10.741232 8.976929 7.825098 8.927685 42 H 10.862232 4.587852 3.827859 4.526882 6.140064 43 H 10.783465 5.154482 2.778138 4.432121 7.182703 36 37 38 39 40 36 H 0.000000 37 H 5.519136 0.000000 38 H 6.577808 2.205919 0.000000 39 H 8.292209 4.645946 2.446887 0.000000 40 H 6.520989 6.307781 4.945692 4.292307 0.000000 41 H 4.097529 4.780989 4.286930 4.944034 2.472885 42 H 2.682361 7.049647 8.432024 10.344888 8.881077 43 H 3.381987 6.096085 7.720450 9.845434 9.152119 41 42 43 41 H 0.000000 42 H 6.529048 0.000000 43 H 6.787892 1.778255 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356747 0.0584674 0.0556866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8694677368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8342230044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.033506 0.016657 -0.009720 Rot= 0.999999 -0.000286 -0.000090 0.001081 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1799. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2200 415. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2337 1508. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80534614 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000410058 0.001747477 0.002650594 2 9 -0.001565513 -0.001220216 -0.001303232 3 9 0.002428688 0.002021564 0.002882849 4 8 -0.000198671 0.002136045 0.001289324 5 1 0.000509418 -0.000045196 0.000103966 6 7 0.000403775 -0.000867605 -0.001243038 7 7 0.000302527 0.001417638 0.001285297 8 7 -0.000503791 0.000742720 -0.002784108 9 7 -0.000831879 -0.001317975 0.003048194 10 7 -0.000005462 -0.000137931 0.000072920 11 6 -0.000375504 -0.001595911 0.002091820 12 6 0.000071795 0.000536940 0.000331512 13 6 0.000949717 0.000019020 0.001347933 14 6 -0.001898983 -0.002173665 -0.003044039 15 6 0.003197248 0.000374654 0.003002829 16 6 -0.000226876 -0.000595018 -0.000785170 17 6 0.001133587 0.003475334 0.001042378 18 6 -0.000464873 -0.006584375 -0.000108229 19 6 0.001662861 0.009806861 0.001075877 20 6 -0.005600679 -0.007726132 -0.004075596 21 6 -0.000084374 -0.000203092 0.001466433 22 6 0.000802919 -0.001235451 -0.003454069 23 6 0.000521321 -0.002885078 -0.003695944 24 6 0.000264365 0.004774513 0.000115885 25 6 -0.000151854 -0.000111425 0.000398024 26 6 0.000175367 -0.000286875 -0.000649445 27 6 -0.000200034 0.000524164 0.000633650 28 6 0.000178734 -0.000780778 -0.000400762 29 6 -0.000169179 0.000374907 0.000433776 30 6 0.000271518 -0.000656554 -0.000556093 31 6 -0.000054876 0.000443758 0.000086802 32 1 -0.000087818 -0.000050730 0.000196617 33 1 -0.000006333 0.000043154 -0.000299039 34 1 -0.000387093 0.000177265 -0.000092984 35 1 -0.000043521 -0.000030907 -0.000356607 36 1 0.000223330 0.000292255 -0.000412522 37 1 0.000049184 -0.000041870 0.000121943 38 1 -0.000063462 0.000098717 0.000082807 39 1 0.000006977 0.000038578 -0.000050934 40 1 0.000021507 -0.000107518 -0.000025075 41 1 -0.000038335 0.000113220 0.000022212 42 1 -0.000009829 -0.000454151 -0.000318103 43 1 0.000204161 -0.000050331 -0.000128654 ------------------------------------------------------------------- Cartesian Forces: Max 0.009806861 RMS 0.001862493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654604 RMS 0.000873052 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-9.34D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3647D-01 Trust test= 1.27D+00 RLast= 1.45D-01 DXMaxT set to 4.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00270 0.01185 0.01199 0.01215 Eigenvalues --- 0.01382 0.01528 0.01607 0.01644 0.01716 Eigenvalues --- 0.01719 0.01756 0.01840 0.01874 0.01988 Eigenvalues --- 0.02084 0.02122 0.02123 0.02135 0.02184 Eigenvalues --- 0.02192 0.02213 0.02225 0.02226 0.02239 Eigenvalues --- 0.02256 0.02259 0.02266 0.02270 0.02286 Eigenvalues --- 0.02321 0.02354 0.02411 0.02499 0.02516 Eigenvalues --- 0.02551 0.02590 0.04560 0.05536 0.05665 Eigenvalues --- 0.06455 0.07736 0.09187 0.12630 0.12837 Eigenvalues --- 0.15969 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.16441 0.17168 0.17938 0.22002 0.22012 Eigenvalues --- 0.22077 0.22973 0.23452 0.23485 0.23664 Eigenvalues --- 0.23823 0.24056 0.24407 0.24782 0.24904 Eigenvalues --- 0.24969 0.24974 0.24981 0.24999 0.24999 Eigenvalues --- 0.25000 0.26258 0.27907 0.28158 0.29114 Eigenvalues --- 0.34619 0.34901 0.35443 0.35459 0.35788 Eigenvalues --- 0.35872 0.35889 0.35916 0.35951 0.35969 Eigenvalues --- 0.36024 0.36038 0.36296 0.36315 0.36366 Eigenvalues --- 0.40084 0.41281 0.42151 0.42882 0.42933 Eigenvalues --- 0.43311 0.44159 0.44965 0.46078 0.46148 Eigenvalues --- 0.46970 0.47177 0.47279 0.47624 0.47958 Eigenvalues --- 0.48927 0.49293 0.52075 0.52434 0.52677 Eigenvalues --- 0.53938 0.54204 0.54428 0.56328 0.57316 Eigenvalues --- 0.60342 0.64029 1.28791 RFO step: Lambda=-1.85635427D-03 EMin= 2.29930006D-03 Quartic linear search produced a step of 0.42066. Iteration 1 RMS(Cart)= 0.09025441 RMS(Int)= 0.00444532 Iteration 2 RMS(Cart)= 0.00726599 RMS(Int)= 0.00008923 Iteration 3 RMS(Cart)= 0.00004365 RMS(Int)= 0.00008612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34426 -0.00132 -0.00289 -0.01105 -0.01395 3.33031 R2 3.18910 -0.00250 -0.00720 -0.02097 -0.02818 3.16092 R3 2.53933 0.00235 0.00380 0.01167 0.01547 2.55480 R4 2.57585 0.00422 0.00449 0.01821 0.02270 2.59855 R5 1.82444 -0.00050 -0.00200 -0.00435 -0.00635 1.81809 R6 2.66677 -0.00221 -0.00114 -0.00905 -0.01020 2.65658 R7 2.56595 -0.00017 0.00029 0.00007 0.00034 2.56629 R8 2.48905 -0.00047 0.00297 0.00349 0.00646 2.49551 R9 2.55676 -0.00145 0.00076 -0.00280 -0.00203 2.55474 R10 2.48791 0.00018 0.00026 0.00079 0.00104 2.48896 R11 2.54099 0.00010 -0.00243 -0.00345 -0.00586 2.53513 R12 2.71818 0.00032 0.00175 0.00381 0.00556 2.72375 R13 2.52267 0.00210 0.00117 0.00706 0.00824 2.53091 R14 2.53234 -0.00194 -0.00274 -0.00903 -0.01175 2.52059 R15 2.19028 0.00002 0.00040 0.00063 0.00103 2.19130 R16 2.03611 -0.00021 -0.00003 -0.00086 -0.00088 2.03523 R17 2.03360 -0.00018 -0.00063 -0.00167 -0.00230 2.03130 R18 2.91669 0.00079 0.00058 0.00490 0.00548 2.92217 R19 2.04783 -0.00049 -0.00071 -0.00307 -0.00378 2.04405 R20 2.05604 0.00007 -0.00146 -0.00191 -0.00337 2.05267 R21 2.95951 -0.00107 0.00048 -0.00515 -0.00468 2.95483 R22 2.77294 0.00001 -0.00012 -0.00014 -0.00026 2.77268 R23 2.63288 0.00050 -0.00094 -0.00016 -0.00121 2.63168 R24 2.63006 -0.00079 0.00080 -0.00109 -0.00020 2.62987 R25 2.61358 -0.00014 -0.00051 -0.00157 -0.00228 2.61130 R26 2.03952 -0.00017 -0.00038 -0.00124 -0.00162 2.03790 R27 2.64006 -0.00179 0.00039 -0.00513 -0.00482 2.63524 R28 2.59562 0.00377 0.00519 0.01867 0.02396 2.61958 R29 2.05028 0.00023 0.00027 0.00134 0.00161 2.05189 R30 2.57032 0.00221 0.00207 0.00944 0.01170 2.58202 R31 2.61173 -0.00133 -0.00237 -0.00757 -0.00994 2.60179 R32 2.04240 0.00024 0.00008 0.00110 0.00118 2.04358 R33 2.63455 0.00273 0.00420 0.01460 0.01881 2.65335 R34 2.03542 0.00010 -0.00035 -0.00014 -0.00049 2.03493 R35 2.77433 -0.00011 -0.00010 -0.00057 -0.00067 2.77366 R36 2.64083 -0.00006 0.00046 0.00052 0.00098 2.64181 R37 2.64270 -0.00041 0.00083 -0.00005 0.00077 2.64347 R38 2.61071 0.00053 -0.00040 0.00100 0.00061 2.61132 R39 2.04175 -0.00012 -0.00108 -0.00210 -0.00318 2.03857 R40 2.64211 -0.00040 0.00055 -0.00040 0.00015 2.64226 R41 2.04083 -0.00006 -0.00075 -0.00140 -0.00215 2.03868 R42 2.64218 -0.00006 0.00054 0.00062 0.00116 2.64334 R43 2.69738 0.00027 -0.00065 -0.00005 -0.00071 2.69667 R44 2.60972 0.00033 -0.00082 -0.00029 -0.00111 2.60860 R45 2.04131 -0.00011 -0.00064 -0.00141 -0.00205 2.03927 R46 2.04017 0.00005 -0.00070 -0.00086 -0.00155 2.03861 A1 1.54898 0.00071 -0.00091 0.00216 0.00121 1.55019 A2 1.90485 0.00025 0.00707 0.01279 0.01986 1.92471 A3 1.79259 -0.00147 0.00247 -0.00481 -0.00236 1.79024 A4 1.78954 -0.00160 0.00321 -0.00532 -0.00208 1.78746 A5 1.91245 0.00101 -0.00058 0.00497 0.00433 1.91679 A6 2.10686 -0.00074 0.00358 0.00190 0.00537 2.11224 A7 2.25430 -0.00025 -0.00242 -0.00422 -0.00676 2.24754 A8 1.95440 0.00029 -0.00265 -0.00166 -0.00429 1.95011 A9 2.00558 0.00180 -0.00405 0.00543 0.00137 2.00694 A10 2.15275 -0.00085 0.00207 -0.00219 -0.00012 2.15264 A11 2.12482 -0.00095 0.00198 -0.00328 -0.00130 2.12352 A12 1.92444 0.00025 -0.00103 -0.00020 -0.00121 1.92322 A13 2.22118 -0.00037 0.00199 0.00010 0.00207 2.22325 A14 2.13756 0.00012 -0.00096 0.00008 -0.00090 2.13666 A15 1.93264 0.00021 -0.00222 -0.00216 -0.00438 1.92826 A16 1.88195 -0.00037 0.00249 -0.00307 -0.00057 1.88137 A17 1.91711 -0.00005 -0.00128 -0.00083 -0.00211 1.91500 A18 1.92979 0.00007 0.00217 0.00330 0.00547 1.93526 A19 1.88385 0.00012 -0.00033 0.00358 0.00323 1.88708 A20 1.91877 0.00002 -0.00087 -0.00086 -0.00174 1.91704 A21 1.82946 -0.00016 -0.00051 0.00067 0.00002 1.82948 A22 1.94484 0.00050 0.00327 0.01531 0.01852 1.96336 A23 1.96436 -0.00003 0.00385 0.00144 0.00526 1.96962 A24 1.91364 0.00068 0.00079 0.00931 0.00986 1.92350 A25 1.96659 -0.00036 -0.00610 -0.01669 -0.02278 1.94381 A26 1.84680 -0.00058 -0.00118 -0.00912 -0.01033 1.83647 A27 2.08864 0.00091 -0.00134 0.00408 0.00259 2.09122 A28 2.11622 0.00010 0.00360 0.00682 0.01026 2.12648 A29 2.07416 -0.00098 -0.00199 -0.00842 -0.01057 2.06360 A30 2.07496 -0.00048 -0.00268 -0.00869 -0.01175 2.06321 A31 2.13167 0.00058 0.00013 0.00559 0.00575 2.13743 A32 2.07432 -0.00010 0.00311 0.00403 0.00719 2.08151 A33 2.06573 -0.00046 -0.00216 -0.00551 -0.00762 2.05811 A34 2.09282 -0.00041 0.00093 -0.00065 0.00033 2.09315 A35 2.12354 0.00086 0.00178 0.00641 0.00787 2.13141 A36 2.05840 0.00232 0.00696 0.02569 0.03264 2.09103 A37 2.07124 -0.00132 -0.00359 -0.01471 -0.01842 2.05282 A38 2.15205 -0.00100 -0.00271 -0.01056 -0.01341 2.13864 A39 2.11436 -0.00565 -0.01531 -0.05403 -0.06881 2.04555 A40 2.05795 -0.00210 -0.00440 -0.01872 -0.02350 2.03445 A41 2.10970 -0.00185 -0.00677 -0.02084 -0.02799 2.08171 A42 2.11423 0.00397 0.01140 0.04115 0.05265 2.16689 A43 2.23123 -0.00053 0.00072 -0.00241 -0.00171 2.22952 A44 2.04483 -0.00023 -0.00066 -0.00377 -0.00445 2.04039 A45 2.00705 0.00076 0.00004 0.00621 0.00622 2.01327 A46 1.97178 -0.00048 0.00268 0.00152 0.00418 1.97596 A47 2.19071 -0.00019 0.00014 -0.00103 -0.00090 2.18981 A48 2.11919 0.00067 -0.00301 -0.00071 -0.00374 2.11546 A49 1.95072 0.00018 0.00188 0.00356 0.00541 1.95613 A50 2.09906 -0.00003 -0.00215 -0.00295 -0.00511 2.09395 A51 2.23330 -0.00015 0.00025 -0.00045 -0.00021 2.23309 A52 1.99884 -0.00070 -0.00099 -0.00547 -0.00646 1.99238 A53 2.09387 0.00071 0.00205 0.00711 0.00915 2.10302 A54 2.19045 -0.00001 -0.00104 -0.00168 -0.00273 2.18772 A55 2.11947 0.00024 -0.00233 -0.00215 -0.00447 2.11500 A56 2.08187 -0.00035 0.00061 -0.00115 -0.00054 2.08133 A57 2.08185 0.00012 0.00172 0.00329 0.00501 2.08686 A58 2.10460 -0.00011 -0.00112 -0.00228 -0.00339 2.10121 A59 2.10566 0.00014 0.00168 0.00354 0.00522 2.11088 A60 2.07290 -0.00003 -0.00056 -0.00125 -0.00181 2.07109 A61 2.08892 -0.00006 -0.00113 -0.00197 -0.00311 2.08581 A62 2.10011 0.00003 -0.00114 -0.00157 -0.00271 2.09740 A63 2.09416 0.00003 0.00227 0.00354 0.00582 2.09998 A64 2.09747 0.00012 0.00267 0.00473 0.00740 2.10487 A65 2.09164 0.00008 -0.00099 -0.00102 -0.00201 2.08962 A66 2.09408 -0.00020 -0.00168 -0.00371 -0.00539 2.08869 A67 2.08861 -0.00007 -0.00194 -0.00338 -0.00532 2.08329 A68 2.09347 0.00004 0.00233 0.00382 0.00615 2.09961 A69 2.10111 0.00002 -0.00039 -0.00044 -0.00083 2.10028 A70 2.10492 -0.00001 -0.00020 -0.00039 -0.00059 2.10433 A71 2.07776 0.00012 0.00218 0.00431 0.00649 2.08425 A72 2.10050 -0.00011 -0.00198 -0.00392 -0.00590 2.09460 A73 3.14550 -0.00034 0.00238 -0.02263 -0.02024 3.12525 A74 3.14148 -0.00001 0.00008 -0.00096 -0.00087 3.14061 D1 -0.00929 0.00018 -0.00320 0.01089 0.00770 -0.00159 D2 3.07379 0.00021 -0.00725 0.00651 -0.00077 3.07302 D3 0.00510 -0.00019 0.00441 -0.01045 -0.00605 -0.00095 D4 3.13251 -0.00002 0.00246 0.00059 0.00302 3.13554 D5 -2.87508 -0.00057 0.00150 -0.01233 -0.01085 -2.88593 D6 -0.80656 0.00041 0.00381 0.00703 0.01078 -0.79578 D7 1.26487 -0.00001 0.00707 0.00691 0.01407 1.27893 D8 0.00135 0.00015 -0.00136 0.00633 0.00500 0.00634 D9 3.13515 0.00006 -0.00161 0.00063 -0.00099 3.13416 D10 -0.01192 -0.00009 0.00124 -0.00236 -0.00113 -0.01306 D11 3.13367 -0.00000 0.00234 0.00393 0.00624 3.13991 D12 -0.01636 0.00007 -0.00006 0.00545 0.00542 -0.01094 D13 -3.02275 -0.00009 -0.00376 -0.01276 -0.01667 -3.03943 D14 0.00933 -0.00014 0.00088 -0.00742 -0.00656 0.00277 D15 -3.12461 -0.00005 0.00113 -0.00182 -0.00070 -3.12531 D16 0.01865 0.00004 -0.00084 -0.00190 -0.00275 0.01589 D17 -3.12672 -0.00004 -0.00187 -0.00783 -0.00968 -3.13640 D18 3.01023 0.00018 0.00393 0.01902 0.02287 3.03310 D19 -0.13514 0.00009 0.00289 0.01309 0.01594 -0.11920 D20 1.74287 0.00006 0.00873 0.01655 0.02527 1.76814 D21 -0.37049 0.00007 0.00582 0.01575 0.02156 -0.34893 D22 -2.46126 0.00030 0.00610 0.01911 0.02522 -2.43604 D23 -1.23420 -0.00022 0.00391 -0.00654 -0.00264 -1.23683 D24 2.93563 -0.00021 0.00099 -0.00734 -0.00635 2.92929 D25 0.84486 0.00002 0.00128 -0.00398 -0.00269 0.84217 D26 0.01096 -0.00011 0.00101 -0.00817 -0.00716 0.00379 D27 -3.07484 -0.00011 0.00478 -0.00398 0.00081 -3.07403 D28 -0.00711 -0.00004 0.00249 0.00005 0.00253 -0.00457 D29 3.14149 0.00007 0.00052 0.00642 0.00693 -3.13477 D30 1.20034 0.00064 -0.00475 0.04566 0.04088 1.24123 D31 -0.88916 -0.00021 -0.00870 0.02253 0.01381 -0.87535 D32 -2.94104 0.00029 -0.00392 0.03815 0.03429 -2.90675 D33 -2.99804 0.00036 -0.00166 0.04257 0.04087 -2.95717 D34 1.19565 -0.00049 -0.00562 0.01943 0.01379 1.20944 D35 -0.85623 0.00001 -0.00083 0.03506 0.03427 -0.82196 D36 -0.89868 0.00051 -0.00164 0.04572 0.04405 -0.85463 D37 -2.98818 -0.00034 -0.00559 0.02258 0.01698 -2.97120 D38 1.24312 0.00016 -0.00081 0.03821 0.03746 1.28058 D39 -0.04486 -0.00058 0.01595 -0.15626 -0.14033 -0.18519 D40 -3.08731 -0.00083 0.01296 -0.18518 -0.17239 3.02348 D41 1.97251 -0.00006 0.01770 -0.14086 -0.12299 1.84951 D42 -1.06994 -0.00031 0.01470 -0.16978 -0.15506 -1.22500 D43 -2.18532 -0.00046 0.01011 -0.16112 -0.15094 -2.33626 D44 1.05541 -0.00071 0.00712 -0.19004 -0.18300 0.87241 D45 0.10267 -0.00033 0.00324 -0.01040 -0.00718 0.09549 D46 -3.02532 -0.00027 -0.00288 -0.01369 -0.01658 -3.04190 D47 -1.96158 0.00014 0.00542 -0.00064 0.00489 -1.95669 D48 1.19361 0.00020 -0.00070 -0.00394 -0.00450 1.18910 D49 2.23065 -0.00011 0.00873 0.00329 0.01190 2.24255 D50 -0.89734 -0.00006 0.00261 -0.00001 0.00251 -0.89484 D51 -3.07986 -0.00001 -0.00492 -0.01369 -0.01862 -3.09849 D52 -0.01093 0.00006 0.00317 0.00154 0.00469 -0.00625 D53 -0.03502 0.00029 -0.00166 0.01537 0.01345 -0.02157 D54 3.03391 0.00036 0.00643 0.03060 0.03676 3.07067 D55 0.04993 -0.00036 -0.00105 -0.01978 -0.02096 0.02897 D56 3.13709 0.00015 0.00302 0.01238 0.01528 -3.13082 D57 -2.99333 -0.00072 -0.00405 -0.04915 -0.05324 -3.04657 D58 0.09383 -0.00020 0.00002 -0.01699 -0.01700 0.07683 D59 3.12597 0.00015 -0.00718 -0.00334 -0.01059 3.11538 D60 -0.06603 0.00006 0.00295 0.00224 0.00502 -0.06101 D61 0.05462 0.00006 -0.01485 -0.01816 -0.03310 0.02152 D62 -3.13738 -0.00004 -0.00472 -0.01257 -0.01750 3.12831 D63 -3.08419 -0.00025 0.00903 -0.00821 0.00070 -3.08349 D64 0.11420 -0.00022 -0.00117 -0.01603 -0.01724 0.09696 D65 0.10857 -0.00015 -0.00113 -0.01375 -0.01499 0.09359 D66 -2.97622 -0.00013 -0.01132 -0.02157 -0.03293 -3.00915 D67 -0.04941 0.00015 -0.00097 0.01112 0.01012 -0.03928 D68 3.03255 0.00012 0.00972 0.01927 0.02892 3.06147 D69 3.03463 0.00052 0.00586 0.03725 0.04296 3.07759 D70 -0.05092 -0.00001 0.00155 0.00399 0.00557 -0.04535 D71 0.09529 0.00007 0.00154 0.00617 0.00768 0.10297 D72 -3.10943 0.00006 -0.00267 0.00151 -0.00116 -3.11059 D73 -3.05965 0.00002 0.00754 0.00934 0.01689 -3.04277 D74 0.01881 0.00000 0.00333 0.00468 0.00804 0.02685 D75 -0.00010 0.00018 -0.00495 0.00845 0.00349 0.00338 D76 3.13403 0.00007 -0.00282 0.00172 -0.00110 3.13293 D77 -3.12616 -0.00001 -0.00280 -0.00363 -0.00644 -3.13260 D78 0.00797 -0.00013 -0.00067 -0.01036 -0.01103 -0.00305 D79 -3.05208 -0.00011 -0.00041 -0.01041 -0.01082 -3.06290 D80 0.08891 -0.00009 -0.00026 -0.00865 -0.00892 0.08000 D81 0.09735 0.00001 -0.00262 -0.00328 -0.00590 0.09145 D82 -3.04484 0.00003 -0.00247 -0.00153 -0.00400 -3.04884 D83 -3.13905 0.00001 -0.00030 0.00062 0.00033 -3.13872 D84 0.00997 -0.00000 -0.00093 -0.00113 -0.00207 0.00790 D85 0.00314 -0.00001 -0.00045 -0.00113 -0.00158 0.00156 D86 -3.13102 -0.00002 -0.00108 -0.00289 -0.00398 -3.13500 D87 3.13961 -0.00002 0.00049 -0.00069 -0.00020 3.13941 D88 -0.00126 -0.00000 0.00054 0.00034 0.00088 -0.00038 D89 -0.00257 0.00000 0.00064 0.00103 0.00167 -0.00090 D90 3.13974 0.00002 0.00069 0.00205 0.00275 -3.14069 D91 -0.00144 0.00001 -0.00004 0.00042 0.00039 -0.00106 D92 -3.14038 -0.00000 -0.00021 -0.00053 -0.00074 -3.14112 D93 3.13286 0.00002 0.00060 0.00217 0.00276 3.13562 D94 -0.00608 0.00001 0.00042 0.00121 0.00163 -0.00445 D95 -0.00085 -0.00000 0.00034 0.00040 0.00074 -0.00010 D96 -3.14148 -0.00001 0.00005 -0.00031 -0.00026 3.14144 D97 3.13810 0.00001 0.00052 0.00135 0.00186 3.13996 D98 -0.00254 0.00001 0.00022 0.00063 0.00086 -0.00168 D99 0.00141 -0.00000 -0.00016 -0.00050 -0.00066 0.00075 D100 -3.14113 -0.00001 -0.00027 -0.00073 -0.00100 3.14105 D101 -3.14114 0.00000 0.00014 0.00021 0.00035 -3.14079 D102 -0.00050 -0.00000 0.00002 -0.00001 0.00001 -0.00049 D103 0.00032 0.00000 -0.00034 -0.00022 -0.00056 -0.00024 D104 3.14118 -0.00001 -0.00039 -0.00126 -0.00164 3.13954 D105 -3.14032 0.00001 -0.00022 0.00000 -0.00022 -3.14054 D106 0.00054 -0.00001 -0.00027 -0.00103 -0.00130 -0.00077 Item Value Threshold Converged? Maximum Force 0.005655 0.000002 NO RMS Force 0.000873 0.000001 NO Maximum Displacement 0.578227 0.000006 NO RMS Displacement 0.092989 0.000004 NO Predicted change in Energy=-1.231273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223749 5.324887 7.776344 2 9 0 -0.006404 7.422918 1.262808 3 9 0 2.773364 10.065852 5.101604 4 8 0 2.749676 5.848955 5.083120 5 1 0 1.810134 5.645663 5.043682 6 7 0 4.839145 6.252952 1.491803 7 7 0 4.834934 8.229734 2.579243 8 7 0 4.695613 7.205800 3.450910 9 7 0 1.908769 7.713661 8.753445 10 7 0 -0.120643 9.202342 15.908576 11 6 0 4.918698 7.606833 1.421777 12 6 0 4.688555 6.040417 2.786427 13 6 0 4.441728 7.449459 4.848640 14 6 0 2.944233 7.238427 5.171369 15 6 0 2.056275 8.032305 4.158341 16 6 0 1.367761 7.350104 3.158366 17 6 0 0.634470 8.088843 2.249504 18 6 0 0.509090 9.474111 2.349305 19 6 0 1.221689 10.162426 3.318862 20 6 0 1.989925 9.422314 4.172646 21 6 0 2.600330 7.779229 6.491237 22 6 0 2.230531 7.080088 7.618203 23 6 0 1.786526 5.505732 9.380715 24 6 0 1.661790 6.856068 9.744738 25 6 0 1.281801 7.345189 11.075406 26 6 0 1.110621 6.465400 12.148268 27 6 0 0.749348 6.943356 13.393479 28 6 0 0.556696 8.316313 13.574856 29 6 0 0.726510 9.206102 12.508994 30 6 0 1.086770 8.716721 11.269534 31 6 0 0.183379 8.814947 14.858748 32 1 0 5.053374 8.144857 0.498566 33 1 0 4.583164 5.093676 3.284446 34 1 0 1.423748 6.279215 3.044210 35 1 0 -0.183630 9.966794 1.673739 36 1 0 2.634324 8.854252 6.603617 37 1 0 1.631829 4.636649 9.997435 38 1 0 1.261169 5.404330 12.024976 39 1 0 0.618623 6.261309 14.219061 40 1 0 0.576078 10.264770 12.654314 41 1 0 1.218693 9.393375 10.439764 42 1 0 4.743940 8.464742 5.067424 43 1 0 5.018628 6.754887 5.452497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197323 0.000000 3 F 5.471111 5.426653 0.000000 4 O 2.793689 4.966702 4.217004 0.000000 5 H 2.782339 4.555596 4.524294 0.962093 0.000000 6 N 6.870011 4.990051 5.642369 4.174524 4.707394 7 N 6.501252 5.081584 3.739479 4.035568 4.679775 8 N 5.325159 5.190751 3.820959 2.879550 3.646497 9 N 2.600035 7.737057 4.429026 4.201850 4.248374 10 N 9.309352 14.753912 11.221033 11.690784 11.594127 11 C 7.269838 4.931097 4.918369 4.604370 5.160189 12 C 5.611285 5.125950 5.023159 3.011762 3.679177 13 C 4.243193 5.713561 3.113349 2.340862 3.196406 14 C 3.311589 4.900729 2.833443 1.405799 1.959433 15 C 4.521958 3.606953 2.353566 2.470433 2.557435 16 C 5.114679 2.342386 3.623145 2.804963 2.579773 17 C 6.380534 1.351940 4.076507 4.185759 3.893423 18 C 7.043356 2.377730 3.612789 5.063174 4.858950 19 C 6.653950 3.638746 2.365415 4.904426 4.870566 20 C 5.461705 4.055868 1.375093 3.764981 3.879964 21 C 2.795909 5.853074 2.681355 2.393962 2.696651 22 C 1.762324 6.746292 3.942426 2.865632 2.976989 23 C 1.672686 8.531742 6.330825 4.417554 4.339354 24 C 2.556343 8.662985 5.752999 4.891671 4.856645 25 C 3.981545 9.897100 6.731499 6.348296 6.288817 26 C 4.653337 10.984435 8.086003 7.278930 7.185849 27 C 6.028724 12.163648 9.088555 8.617488 8.516360 28 C 6.734273 12.357255 8.931433 9.110795 9.026871 29 C 6.301073 11.410241 7.732930 8.396858 8.341572 30 C 4.999964 10.149065 6.535144 7.018622 6.979676 31 C 8.155004 13.668334 10.172249 10.533086 10.441562 32 H 8.302112 5.167844 5.484216 5.621061 6.117406 33 H 5.079118 5.529604 5.594638 2.677191 3.330060 34 H 4.893243 2.554758 4.515856 2.469891 2.132737 35 H 8.036452 2.582939 4.528122 6.097932 5.831276 36 H 3.741695 6.127511 1.934774 3.370019 3.661656 37 H 2.399435 9.313474 7.399224 5.183604 5.058613 38 H 4.357034 11.022962 8.482311 7.113558 7.007001 39 H 6.705365 13.023228 10.111650 9.390252 9.272879 40 H 7.135255 11.755076 7.868359 9.030334 8.987812 41 H 4.965535 9.465731 5.600462 6.603064 6.596426 42 H 4.852660 6.174647 2.539269 3.289328 4.068782 43 H 3.905959 6.576527 4.015822 2.470889 3.419348 6 7 8 9 10 6 N 0.000000 7 N 2.256149 0.000000 8 N 2.183260 1.351908 0.000000 9 N 7.965690 6.851974 6.011763 0.000000 10 N 15.528740 14.253941 13.504664 7.584892 0.000000 11 C 1.358023 1.317099 2.080379 7.926187 15.421023 12 C 1.320568 2.203964 1.341531 6.792074 14.328885 13 C 3.585795 2.431790 1.441345 4.661887 12.091733 14 C 4.254535 3.358059 2.455276 3.758896 11.337462 15 C 4.245102 3.202104 2.854763 4.608500 12.007330 16 C 4.003959 3.623592 3.343801 5.632919 12.969734 17 C 4.650151 4.215741 4.326202 6.638212 13.725172 18 C 5.464482 4.507136 4.887305 6.787584 13.576607 19 C 5.630997 4.163877 4.563685 6.000268 12.697422 20 C 5.034862 3.472068 3.571356 4.889765 11.926229 21 C 5.686489 4.527704 3.736659 2.366462 9.905313 22 C 6.709829 5.787549 4.843425 1.339298 8.874811 23 C 8.491864 7.935553 6.820235 2.298557 7.740490 24 C 8.863987 7.956137 6.995617 1.333839 6.831909 25 C 10.280717 9.251592 8.355027 2.433180 5.364270 26 C 11.291912 10.418715 9.436334 3.704054 4.811110 27 C 12.603690 11.631616 10.700307 4.844331 3.490790 28 C 12.984490 11.798911 10.993550 5.043539 2.586520 29 C 12.124906 10.790384 10.089790 4.210612 3.503548 30 C 10.758927 9.476658 8.742855 2.830638 4.818131 31 C 14.384548 13.144036 12.372889 6.439296 1.159587 32 H 2.147491 2.093833 3.118679 8.844066 16.289787 33 H 2.150120 3.224214 2.121656 6.627719 14.084587 34 H 3.751745 3.956880 3.424772 5.906627 13.282384 35 H 6.249320 5.387327 5.881194 7.718613 14.255489 36 H 6.144806 4.629070 4.111674 2.539516 9.710473 37 H 9.232826 8.843060 7.671003 3.330497 7.671917 38 H 11.156604 10.486972 9.410383 4.056515 5.605056 39 H 13.408802 12.535443 11.552791 5.800582 3.471405 40 H 12.604368 11.125929 10.537102 4.847783 3.493479 41 H 10.150662 8.730352 8.106696 2.478167 5.633669 42 H 4.205490 2.500910 2.049485 4.710528 11.905411 43 H 3.996404 3.234889 2.077019 4.635379 11.905114 11 12 13 14 15 11 C 0.000000 12 C 2.090190 0.000000 13 C 3.463475 2.509790 0.000000 14 C 4.253667 3.188391 1.546345 0.000000 15 C 3.982872 3.574726 2.550805 1.563630 0.000000 16 C 3.961162 3.589052 3.509440 2.559280 1.392623 17 C 4.389997 4.573832 4.653981 3.820407 2.380838 18 C 4.877672 5.426718 5.080506 4.346522 2.783020 19 C 4.878306 5.412357 4.479851 3.866357 2.436940 20 C 4.409191 4.543285 3.218768 2.584089 1.391665 21 C 5.577093 4.594537 2.489502 1.467238 2.408826 22 C 6.774910 5.519861 3.563188 2.553710 3.592732 23 C 8.807373 7.224424 5.600704 4.696926 5.807713 24 C 8.968989 7.631820 5.661443 4.765139 5.722497 25 C 10.319304 9.056246 6.983454 6.134552 6.994121 26 C 11.439490 10.031266 8.083886 7.255123 8.196852 27 C 12.694303 11.350869 9.322237 8.515144 9.390508 28 C 12.931656 11.774640 9.591233 8.802315 9.539399 29 C 11.960705 10.965749 8.693081 7.913960 8.536947 30 C 10.625151 9.596800 7.354561 6.543939 7.209537 31 C 14.298076 13.180879 10.963593 10.195736 10.891234 32 H 1.076999 3.129867 4.447565 5.206264 4.731725 33 H 3.146121 1.074919 2.831329 3.293407 3.972959 34 H 4.075479 3.283663 3.705893 2.785097 2.171337 35 H 5.627313 6.355525 6.149058 5.427793 3.864282 36 H 5.798783 5.168024 2.884458 2.181346 2.643692 37 H 9.652326 7.956932 6.505192 5.637602 6.767987 38 H 11.430502 9.874329 8.111616 7.291676 8.332010 39 H 13.567297 12.137473 10.189829 9.392760 10.316072 40 H 12.332594 11.494904 9.154113 8.411978 8.908223 41 H 9.909886 9.047421 6.739987 5.947879 6.481537 42 H 3.749305 3.329169 1.081664 2.180276 2.870013 43 H 4.120983 2.779810 1.086226 2.148479 3.475942 16 17 18 19 20 16 C 0.000000 17 C 1.381840 0.000000 18 C 2.429671 1.394507 0.000000 19 C 2.820683 2.405848 1.386224 0.000000 20 C 2.389540 2.704419 2.349495 1.366345 0.000000 21 C 3.579301 4.685378 4.939788 4.200505 2.906576 22 C 4.550541 5.691039 6.037880 5.385434 4.173222 23 C 6.503438 7.671628 8.174387 7.664849 6.519584 24 C 6.611415 7.665093 7.929394 7.239998 6.143411 25 C 7.917508 8.880801 9.015223 8.252540 7.243203 26 C 9.036988 10.042301 10.268099 9.572812 8.551436 27 C 10.261843 11.203282 11.332971 10.586946 9.628501 28 C 10.492599 11.327903 11.285200 10.442018 9.574912 29 C 9.554589 10.320556 10.165548 9.253014 8.434314 30 C 8.230288 9.053163 8.970944 8.082168 7.188836 31 C 11.851054 12.638187 12.531032 11.664594 10.854736 32 H 4.614099 4.753487 5.083569 5.167831 4.951311 33 H 3.930163 5.063034 6.054815 6.082181 5.123563 34 H 1.078411 2.128209 3.395122 3.898153 3.387181 35 H 3.384966 2.127791 1.085812 2.172470 3.356387 36 H 3.966912 4.852172 4.795833 3.807423 2.578287 37 H 7.362434 8.540656 9.118962 8.677889 7.547118 38 H 9.078225 10.156733 10.523657 9.921565 8.850671 39 H 11.139374 12.108279 12.297365 11.592960 10.620870 40 H 9.964691 10.630059 10.335514 9.358309 8.639872 41 H 7.564121 8.314053 8.121919 7.162310 6.314460 42 H 4.035530 4.996971 5.132344 4.283205 3.049946 43 H 4.352718 5.591015 6.112276 5.529961 4.233938 21 22 23 24 25 21 C 0.000000 22 C 1.376809 0.000000 23 C 3.765655 2.404618 0.000000 24 C 3.509751 2.212645 1.404094 0.000000 25 C 4.789731 3.594805 2.551535 1.467757 0.000000 26 C 5.995613 4.706753 3.006186 2.496671 1.397986 27 C 7.194844 5.963758 4.386887 3.762112 2.412144 28 C 7.392060 6.309650 5.196409 4.245392 2.777788 29 C 6.462241 5.540924 4.960090 3.746801 2.413817 30 C 5.099204 4.161607 3.790481 2.473395 1.398865 31 C 8.770953 7.721791 6.597714 5.672390 4.204806 32 H 6.485616 7.732491 9.824961 9.932548 11.257610 33 H 4.628967 5.316217 6.719782 7.305876 8.755991 34 H 3.939083 4.713142 6.393839 6.729524 8.102874 35 H 5.978642 7.035474 9.120312 8.844389 9.869735 36 H 1.081416 2.083289 4.432113 3.847753 4.909531 37 H 4.806998 3.462598 1.076837 2.233960 2.936109 38 H 6.168936 4.813260 2.697850 2.732678 2.160797 39 H 8.120992 6.843973 5.034330 4.632656 3.390747 40 H 6.946872 6.183998 5.901702 4.611253 3.393368 41 H 4.483888 3.786332 4.069126 2.667831 2.145481 42 H 2.663125 3.839397 6.008871 5.827928 7.023935 43 H 2.824257 3.545353 5.238108 5.449948 6.777127 26 27 28 29 30 26 C 0.000000 27 C 1.381851 0.000000 28 C 2.401638 1.398222 0.000000 29 C 2.790898 2.429579 1.398793 0.000000 30 C 2.416856 2.787440 2.399128 1.380413 0.000000 31 C 3.704977 2.443396 1.427018 2.443224 3.702462 32 H 12.412954 13.647236 13.828914 12.810088 11.492377 33 H 9.618083 10.968684 11.510446 10.811017 9.439961 34 H 9.111343 10.392462 10.760857 9.931512 8.585508 35 H 11.119829 12.139356 12.037805 10.899989 9.759912 36 H 6.226672 7.301157 7.294113 6.215869 4.917786 37 H 2.870901 4.199142 5.243451 5.292204 4.308401 38 H 1.078766 2.122113 3.373138 3.869574 3.401918 39 H 2.138200 1.078824 2.154502 3.407018 3.866254 40 H 3.870018 3.407078 2.155054 1.079133 2.138897 41 H 3.391711 3.866176 3.380400 2.135188 1.078787 42 H 8.205896 9.359198 9.483219 8.489188 7.204482 43 H 7.758201 9.017843 9.397851 8.615386 7.290146 31 32 33 34 35 31 C 0.000000 32 H 15.178298 0.000000 33 H 12.929441 4.158357 0.000000 34 H 12.147089 4.809897 3.383064 0.000000 35 H 13.240315 5.668042 7.004569 4.249717 0.000000 36 H 8.611381 6.605050 5.381153 4.556938 5.786390 37 H 6.571800 10.688452 7.347344 7.147633 10.049391 38 H 4.563355 12.439833 9.355694 9.024744 11.404019 39 H 2.668277 14.541896 11.689600 11.203831 13.105698 40 H 2.667533 13.126402 11.427659 10.438261 11.010858 41 H 4.575356 10.728047 9.000314 8.027095 8.895983 42 H 10.807007 4.590483 3.816929 4.460224 6.168809 43 H 10.775020 5.145353 2.765808 4.353076 7.187409 36 37 38 39 40 36 H 0.000000 37 H 5.505559 0.000000 38 H 6.571047 2.199465 0.000000 39 H 8.293455 4.635540 2.441574 0.000000 40 H 6.544989 6.312636 4.948667 4.298598 0.000000 41 H 4.124401 4.795079 4.292690 4.944998 2.465060 42 H 2.638577 6.974564 8.360823 10.277442 8.841498 43 H 3.378952 6.050934 7.690253 9.821217 9.160879 41 42 43 41 H 0.000000 42 H 6.492439 0.000000 43 H 6.802496 1.774075 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3407557 0.0587717 0.0556638 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4060127947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3707873296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.88D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.051183 -0.011627 0.009084 Rot= 0.999998 -0.000092 0.000110 -0.002104 Ang= -0.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2067 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2311 1564. Error on total polarization charges = 0.00999 SCF Done: E(RPW6B95D3) = -1756.80352726 A.U. after 14 cycles NFock= 14 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 -0.000122486 -0.000653771 -0.001347954 2 9 -0.000147764 0.001470935 0.001862304 3 9 0.005100967 0.005825798 -0.003584810 4 8 0.003166681 -0.000124222 -0.000695185 5 1 -0.003618574 0.000928709 -0.001357349 6 7 -0.000601062 -0.000518427 0.001383461 7 7 -0.000788553 0.001188821 0.001250107 8 7 0.000681826 0.001873193 0.001011842 9 7 -0.000596798 -0.001913223 0.001953309 10 7 0.000388279 0.000166096 -0.001502398 11 6 0.000196953 -0.002380999 0.002075046 12 6 0.000991743 0.000362211 -0.003862254 13 6 -0.001355238 -0.000065253 -0.003495333 14 6 -0.002005628 0.003465765 -0.001236850 15 6 0.001539284 0.000632099 0.002226999 16 6 0.000026753 -0.000964327 0.000188622 17 6 -0.000157502 0.001412417 -0.001969457 18 6 0.000853401 -0.002267245 -0.001094378 19 6 -0.001319576 -0.000354168 -0.000428561 20 6 -0.001908357 -0.003165799 -0.001313785 21 6 -0.000238442 -0.002626647 0.006559552 22 6 0.002035360 0.001556088 -0.003462457 23 6 -0.000434120 -0.000539543 0.002251239 24 6 -0.000392490 0.000878578 0.000201324 25 6 0.000123462 -0.000745288 -0.000284394 26 6 -0.000219516 0.002029023 -0.000276192 27 6 0.000111227 0.001338350 -0.001018138 28 6 -0.000184950 0.000933725 0.000378471 29 6 0.000192318 -0.002279418 0.000182722 30 6 0.000246641 -0.000916117 -0.000282938 31 6 -0.000653422 -0.000658040 0.002733060 32 1 -0.000107677 0.000069483 -0.000142285 33 1 -0.000327682 -0.000900425 -0.000149014 34 1 0.000779576 -0.000957255 0.000448530 35 1 -0.000116688 0.000136632 -0.000277586 36 1 -0.001120520 -0.003483934 0.001373688 37 1 -0.000207331 0.000023703 0.000853247 38 1 0.000256880 -0.000844454 -0.000394245 39 1 -0.000201119 0.000086859 0.000862391 40 1 -0.000178103 0.000395912 0.000546624 41 1 0.000279047 -0.000120888 -0.000920458 42 1 -0.000500657 0.002341649 -0.000076157 43 1 0.000533856 -0.000636601 0.000829638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006559552 RMS 0.001653674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014148595 RMS 0.002305117 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= 1.82D-03 DEPred=-1.23D-03 R=-1.48D+00 Trust test=-1.48D+00 RLast= 4.34D-01 DXMaxT set to 2.18D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00794 0.01183 0.01203 0.01215 Eigenvalues --- 0.01448 0.01524 0.01604 0.01644 0.01716 Eigenvalues --- 0.01718 0.01752 0.01842 0.01872 0.01989 Eigenvalues --- 0.02064 0.02112 0.02122 0.02126 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02226 0.02252 Eigenvalues --- 0.02255 0.02258 0.02266 0.02271 0.02287 Eigenvalues --- 0.02348 0.02361 0.02491 0.02497 0.02551 Eigenvalues --- 0.02586 0.03234 0.04560 0.05504 0.05837 Eigenvalues --- 0.07072 0.07551 0.08922 0.09549 0.12626 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16121 Eigenvalues --- 0.16301 0.16937 0.19354 0.22001 0.22040 Eigenvalues --- 0.22107 0.22977 0.23458 0.23512 0.23667 Eigenvalues --- 0.23817 0.24062 0.24474 0.24862 0.24964 Eigenvalues --- 0.24985 0.24987 0.24998 0.24999 0.25000 Eigenvalues --- 0.26251 0.27829 0.27998 0.28412 0.32752 Eigenvalues --- 0.34657 0.34908 0.35446 0.35499 0.35789 Eigenvalues --- 0.35872 0.35891 0.35945 0.35954 0.35972 Eigenvalues --- 0.36025 0.36295 0.36313 0.36363 0.37982 Eigenvalues --- 0.40115 0.41286 0.42127 0.42498 0.42960 Eigenvalues --- 0.43734 0.44213 0.45006 0.46078 0.46226 Eigenvalues --- 0.46982 0.47167 0.47275 0.47518 0.47991 Eigenvalues --- 0.48926 0.48999 0.52051 0.52277 0.52686 Eigenvalues --- 0.54089 0.54211 0.54497 0.56241 0.57426 Eigenvalues --- 0.60292 0.63930 1.28816 RFO step: Lambda=-1.57773595D-03 EMin= 2.27399304D-03 Quartic linear search produced a step of -0.71420. Iteration 1 RMS(Cart)= 0.10497490 RMS(Int)= 0.00574428 Iteration 2 RMS(Cart)= 0.01033470 RMS(Int)= 0.00006427 Iteration 3 RMS(Cart)= 0.00008778 RMS(Int)= 0.00005164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33031 0.00155 0.00996 -0.01382 -0.00385 3.32646 R2 3.16092 0.00278 0.02013 -0.02562 -0.00550 3.15542 R3 2.55480 -0.00201 -0.01105 0.01462 0.00358 2.55837 R4 2.59855 0.00321 -0.01621 0.02727 0.01106 2.60961 R5 1.81809 0.00339 0.00453 -0.00355 0.00098 1.81907 R6 2.65658 -0.00060 0.00728 -0.01397 -0.00669 2.64989 R7 2.56629 -0.00074 -0.00024 -0.00063 -0.00086 2.56543 R8 2.49551 -0.00297 -0.00461 0.00183 -0.00278 2.49273 R9 2.55474 -0.00158 0.00145 -0.00583 -0.00439 2.55035 R10 2.48896 0.00029 -0.00075 0.00116 0.00042 2.48938 R11 2.53513 0.00212 0.00419 -0.00239 0.00178 2.53691 R12 2.72375 -0.00146 -0.00397 0.00365 -0.00032 2.72343 R13 2.53091 0.00165 -0.00589 0.01117 0.00529 2.53619 R14 2.52059 0.00009 0.00839 -0.01220 -0.00382 2.51677 R15 2.19130 -0.00141 -0.00073 0.00037 -0.00036 2.19094 R16 2.03523 0.00014 0.00063 -0.00124 -0.00061 2.03463 R17 2.03130 0.00076 0.00164 -0.00157 0.00008 2.03138 R18 2.92217 -0.00081 -0.00391 0.00655 0.00264 2.92481 R19 2.04405 0.00204 0.00270 -0.00269 0.00001 2.04406 R20 2.05267 0.00115 0.00241 -0.00095 0.00146 2.05413 R21 2.95483 0.00081 0.00334 -0.00775 -0.00441 2.95042 R22 2.77268 0.00507 0.00019 0.00390 0.00408 2.77676 R23 2.63168 0.00123 0.00086 0.00120 0.00213 2.63380 R24 2.62987 0.00357 0.00014 0.00016 0.00025 2.63012 R25 2.61130 0.00039 0.00163 -0.00230 -0.00057 2.61073 R26 2.03790 0.00094 0.00115 -0.00093 0.00023 2.03813 R27 2.63524 -0.00357 0.00344 -0.01111 -0.00763 2.62761 R28 2.61958 -0.00071 -0.01711 0.02537 0.00820 2.62778 R29 2.05189 0.00031 -0.00115 0.00217 0.00103 2.05291 R30 2.58202 0.00151 -0.00836 0.01466 0.00621 2.58822 R31 2.60179 0.00090 0.00710 -0.00969 -0.00259 2.59920 R32 2.04358 -0.00336 -0.00084 -0.00098 -0.00182 2.04176 R33 2.65335 -0.00032 -0.01343 0.01980 0.00636 2.65971 R34 2.03493 0.00050 0.00035 0.00044 0.00079 2.03572 R35 2.77366 -0.00022 0.00048 -0.00101 -0.00054 2.77312 R36 2.64181 -0.00073 -0.00070 0.00001 -0.00069 2.64112 R37 2.64347 -0.00123 -0.00055 -0.00151 -0.00206 2.64141 R38 2.61132 0.00088 -0.00043 0.00243 0.00200 2.61332 R39 2.03857 0.00091 0.00227 -0.00177 0.00050 2.03907 R40 2.64226 -0.00106 -0.00011 -0.00175 -0.00186 2.64040 R41 2.03868 0.00063 0.00153 -0.00113 0.00040 2.03909 R42 2.64334 -0.00055 -0.00083 0.00022 -0.00061 2.64272 R43 2.69667 0.00101 0.00050 0.00114 0.00164 2.69832 R44 2.60860 0.00122 0.00080 0.00092 0.00171 2.61032 R45 2.03927 0.00049 0.00146 -0.00136 0.00011 2.03937 R46 2.03861 0.00067 0.00111 -0.00028 0.00083 2.03944 A1 1.55019 0.00125 -0.00086 0.00564 0.00477 1.55496 A2 1.92471 -0.00292 -0.01419 0.00968 -0.00450 1.92021 A3 1.79024 -0.00077 0.00168 -0.01095 -0.00927 1.78096 A4 1.78746 -0.00159 0.00148 -0.01271 -0.01124 1.77623 A5 1.91679 0.00024 -0.00310 0.00871 0.00563 1.92242 A6 2.11224 -0.00106 -0.00384 -0.00144 -0.00522 2.10702 A7 2.24754 0.00081 0.00483 -0.00434 0.00057 2.24810 A8 1.95011 0.00221 0.00306 0.00196 0.00500 1.95511 A9 2.00694 0.00176 -0.00098 0.01394 0.01298 2.01992 A10 2.15264 -0.00089 0.00009 -0.00619 -0.00611 2.14653 A11 2.12352 -0.00086 0.00093 -0.00781 -0.00688 2.11664 A12 1.92322 0.00036 0.00087 0.00103 0.00188 1.92510 A13 2.22325 -0.00072 -0.00148 -0.00265 -0.00411 2.21914 A14 2.13666 0.00036 0.00064 0.00156 0.00222 2.13888 A15 1.92826 0.00059 0.00313 -0.00114 0.00197 1.93023 A16 1.88137 0.00002 0.00041 -0.00748 -0.00708 1.87429 A17 1.91500 -0.00012 0.00151 0.00051 0.00200 1.91701 A18 1.93526 -0.00104 -0.00391 0.00051 -0.00340 1.93187 A19 1.88708 0.00012 -0.00231 0.00695 0.00464 1.89172 A20 1.91704 0.00043 0.00124 0.00062 0.00188 1.91891 A21 1.82948 0.00451 -0.00001 0.00136 0.00143 1.83091 A22 1.96336 -0.00405 -0.01323 0.00873 -0.00440 1.95895 A23 1.96962 -0.00528 -0.00375 -0.01228 -0.01600 1.95362 A24 1.92350 -0.00527 -0.00704 0.00835 0.00142 1.92492 A25 1.94381 -0.00018 0.01627 -0.01631 -0.00013 1.94368 A26 1.83647 0.00974 0.00738 0.00990 0.01727 1.85373 A27 2.09122 -0.01188 -0.00185 -0.00717 -0.00894 2.08229 A28 2.12648 0.01415 -0.00733 0.02311 0.01586 2.14234 A29 2.06360 -0.00235 0.00755 -0.01499 -0.00730 2.05629 A30 2.06321 0.00212 0.00839 -0.00980 -0.00120 2.06201 A31 2.13743 -0.00193 -0.00411 0.00632 0.00217 2.13960 A32 2.08151 -0.00016 -0.00514 0.00461 -0.00058 2.08093 A33 2.05811 0.00077 0.00544 -0.00562 -0.00026 2.05785 A34 2.09315 -0.00094 -0.00024 -0.00223 -0.00254 2.09060 A35 2.13141 0.00015 -0.00562 0.00774 0.00226 2.13366 A36 2.09103 -0.00044 -0.02331 0.03432 0.01103 2.10207 A37 2.05282 0.00022 0.01316 -0.01993 -0.00673 2.04609 A38 2.13864 0.00024 0.00957 -0.01394 -0.00432 2.13433 A39 2.04555 0.00233 0.04914 -0.07065 -0.02173 2.02382 A40 2.03445 0.00690 0.01678 -0.01995 -0.00311 2.03134 A41 2.08171 -0.00512 0.01999 -0.03521 -0.01516 2.06655 A42 2.16689 -0.00186 -0.03760 0.05506 0.01732 2.18421 A43 2.22952 -0.00302 0.00122 -0.00835 -0.00712 2.22240 A44 2.04039 0.00350 0.00318 -0.00000 0.00318 2.04357 A45 2.01327 -0.00047 -0.00444 0.00836 0.00392 2.01719 A46 1.97596 -0.00256 -0.00298 -0.00259 -0.00558 1.97038 A47 2.18981 0.00118 0.00064 -0.00039 0.00026 2.19007 A48 2.11546 0.00140 0.00267 0.00290 0.00558 2.12104 A49 1.95613 -0.00094 -0.00387 0.00294 -0.00096 1.95517 A50 2.09395 0.00121 0.00365 -0.00117 0.00248 2.09643 A51 2.23309 -0.00027 0.00015 -0.00168 -0.00153 2.23156 A52 1.99238 0.00005 0.00461 -0.00795 -0.00337 1.98901 A53 2.10302 -0.00021 -0.00654 0.00952 0.00299 2.10601 A54 2.18772 0.00016 0.00195 -0.00168 0.00028 2.18800 A55 2.11500 0.00132 0.00319 -0.00006 0.00313 2.11813 A56 2.08133 -0.00059 0.00038 -0.00297 -0.00259 2.07874 A57 2.08686 -0.00073 -0.00358 0.00303 -0.00055 2.08631 A58 2.10121 0.00055 0.00242 -0.00212 0.00031 2.10152 A59 2.11088 -0.00060 -0.00373 0.00345 -0.00028 2.11060 A60 2.07109 0.00005 0.00130 -0.00132 -0.00003 2.07106 A61 2.08581 0.00057 0.00222 -0.00160 0.00062 2.08643 A62 2.09740 0.00036 0.00193 -0.00080 0.00113 2.09853 A63 2.09998 -0.00093 -0.00416 0.00240 -0.00175 2.09822 A64 2.10487 -0.00138 -0.00529 0.00383 -0.00146 2.10341 A65 2.08962 0.00022 0.00144 -0.00058 0.00086 2.09049 A66 2.08869 0.00116 0.00385 -0.00325 0.00060 2.08929 A67 2.08329 0.00102 0.00380 -0.00258 0.00121 2.08450 A68 2.09961 -0.00102 -0.00439 0.00272 -0.00167 2.09795 A69 2.10028 0.00000 0.00059 -0.00014 0.00045 2.10073 A70 2.10433 -0.00004 0.00042 -0.00055 -0.00013 2.10420 A71 2.08425 -0.00070 -0.00463 0.00394 -0.00069 2.08356 A72 2.09460 0.00074 0.00421 -0.00339 0.00083 2.09543 A73 3.12525 0.00149 0.01446 -0.01510 -0.00064 3.12461 A74 3.14061 0.00005 0.00062 -0.00078 -0.00016 3.14045 D1 -0.00159 -0.00018 -0.00550 0.01734 0.01184 0.01024 D2 3.07302 0.00012 0.00055 0.01616 0.01671 3.08973 D3 -0.00095 0.00013 0.00432 -0.01786 -0.01357 -0.01452 D4 3.13554 0.00009 -0.00216 0.00050 -0.00166 3.13388 D5 -2.88593 0.00257 0.00775 -0.00301 0.00476 -2.88116 D6 -0.79578 -0.00317 -0.00770 0.01268 0.00499 -0.79080 D7 1.27893 0.00283 -0.01005 0.02302 0.01295 1.29188 D8 0.00634 -0.00024 -0.00357 0.00845 0.00488 0.01122 D9 3.13416 0.00012 0.00071 0.00334 0.00405 3.13821 D10 -0.01306 0.00015 0.00081 -0.00316 -0.00233 -0.01538 D11 3.13991 -0.00017 -0.00446 0.00288 -0.00155 3.13836 D12 -0.01094 -0.00011 -0.00387 0.00722 0.00332 -0.00762 D13 -3.03943 -0.00002 0.01191 -0.01745 -0.00545 -3.04488 D14 0.00277 0.00023 0.00469 -0.00986 -0.00517 -0.00240 D15 -3.12531 -0.00011 0.00050 -0.00485 -0.00436 -3.12966 D16 0.01589 -0.00001 0.00197 -0.00245 -0.00049 0.01541 D17 -3.13640 0.00029 0.00692 -0.00817 -0.00128 -3.13768 D18 3.03310 -0.00027 -0.01634 0.02503 0.00876 3.04186 D19 -0.11920 0.00002 -0.01139 0.01931 0.00797 -0.11123 D20 1.76814 -0.00064 -0.01805 0.01549 -0.00257 1.76557 D21 -0.34893 0.00027 -0.01540 0.02027 0.00486 -0.34407 D22 -2.43604 -0.00019 -0.01801 0.02368 0.00566 -2.43038 D23 -1.23683 -0.00044 0.00188 -0.01528 -0.01339 -1.25022 D24 2.92929 0.00046 0.00453 -0.01050 -0.00596 2.92333 D25 0.84217 0.00000 0.00192 -0.00709 -0.00516 0.83701 D26 0.00379 0.00017 0.00512 -0.01163 -0.00651 -0.00272 D27 -3.07403 -0.00011 -0.00058 -0.01038 -0.01096 -3.08498 D28 -0.00457 -0.00008 -0.00181 -0.00218 -0.00398 -0.00855 D29 -3.13477 -0.00016 -0.00495 0.00809 0.00315 -3.13162 D30 1.24123 -0.00047 -0.02920 0.05828 0.02911 1.27034 D31 -0.87535 0.00450 -0.00986 0.04261 0.03276 -0.84259 D32 -2.90675 -0.00413 -0.02449 0.03511 0.01059 -2.89616 D33 -2.95717 -0.00073 -0.02919 0.04853 0.01938 -2.93779 D34 1.20944 0.00424 -0.00985 0.03286 0.02302 1.23246 D35 -0.82196 -0.00439 -0.02448 0.02536 0.00086 -0.82110 D36 -0.85463 -0.00075 -0.03146 0.05401 0.02257 -0.83206 D37 -2.97120 0.00422 -0.01212 0.03835 0.02622 -2.94499 D38 1.28058 -0.00441 -0.02675 0.03085 0.00405 1.28463 D39 -0.18519 0.00287 0.10022 0.05578 0.15600 -0.02918 D40 3.02348 0.00453 0.12312 0.03950 0.16276 -3.09695 D41 1.84951 0.00257 0.08784 0.06829 0.15597 2.00549 D42 -1.22500 0.00424 0.11074 0.05201 0.16273 -1.06227 D43 -2.33626 0.00526 0.10780 0.05908 0.16684 -2.16942 D44 0.87241 0.00692 0.13070 0.04280 0.17359 1.04600 D45 0.09549 0.00143 0.00513 -0.01271 -0.00753 0.08796 D46 -3.04190 0.00138 0.01184 -0.01495 -0.00307 -3.04497 D47 -1.95669 -0.00068 -0.00349 0.00477 0.00121 -1.95548 D48 1.18910 -0.00073 0.00322 0.00253 0.00567 1.19477 D49 2.24255 -0.00013 -0.00850 -0.00251 -0.01099 2.23156 D50 -0.89484 -0.00019 -0.00179 -0.00475 -0.00653 -0.90137 D51 -3.09849 -0.00022 0.01330 -0.01143 0.00184 -3.09664 D52 -0.00625 0.00048 -0.00335 0.01558 0.01222 0.00597 D53 -0.02157 -0.00117 -0.00960 0.00571 -0.00368 -0.02525 D54 3.07067 -0.00048 -0.02625 0.03273 0.00669 3.07736 D55 0.02897 0.00386 0.01497 0.01069 0.02577 0.05474 D56 -3.13082 -0.00125 -0.01091 0.00370 -0.00717 -3.13799 D57 -3.04657 0.00586 0.03802 -0.00560 0.03251 -3.01406 D58 0.07683 0.00075 0.01214 -0.01258 -0.00043 0.07640 D59 3.11538 0.00113 0.00756 0.01437 0.02200 3.13738 D60 -0.06101 0.00051 -0.00358 0.01051 0.00703 -0.05398 D61 0.02152 0.00051 0.02364 -0.01182 0.01190 0.03342 D62 3.12831 -0.00011 0.01250 -0.01569 -0.00307 3.12524 D63 -3.08349 -0.00017 -0.00050 -0.01939 -0.01980 -3.10329 D64 0.09696 -0.00057 0.01232 -0.03171 -0.01934 0.07761 D65 0.09359 0.00043 0.01070 -0.01538 -0.00460 0.08898 D66 -3.00915 0.00003 0.02352 -0.02771 -0.00415 -3.01330 D67 -0.03928 -0.00074 -0.00723 0.00707 -0.00010 -0.03938 D68 3.06147 -0.00033 -0.02065 0.01996 -0.00061 3.06086 D69 3.07759 -0.00504 -0.03068 -0.00064 -0.03112 3.04647 D70 -0.04535 0.00009 -0.00398 0.00634 0.00230 -0.04304 D71 0.10297 -0.00037 -0.00549 0.00367 -0.00181 0.10117 D72 -3.11059 -0.00020 0.00083 0.00220 0.00304 -3.10755 D73 -3.04277 -0.00031 -0.01206 0.00586 -0.00621 -3.04898 D74 0.02685 -0.00014 -0.00574 0.00439 -0.00136 0.02549 D75 0.00338 -0.00007 -0.00249 0.01570 0.01320 0.01659 D76 3.13293 0.00001 0.00078 0.00493 0.00571 3.13864 D77 -3.13260 -0.00002 0.00460 -0.00447 0.00014 -3.13247 D78 -0.00305 0.00006 0.00788 -0.01524 -0.00736 -0.01041 D79 -3.06290 0.00004 0.00773 -0.01603 -0.00830 -3.07119 D80 0.08000 -0.00001 0.00637 -0.01409 -0.00772 0.07228 D81 0.09145 -0.00004 0.00421 -0.00450 -0.00029 0.09116 D82 -3.04884 -0.00010 0.00285 -0.00257 0.00029 -3.04855 D83 -3.13872 -0.00004 -0.00024 0.00067 0.00044 -3.13829 D84 0.00790 0.00000 0.00148 -0.00124 0.00023 0.00814 D85 0.00156 0.00001 0.00113 -0.00127 -0.00015 0.00141 D86 -3.13500 0.00005 0.00284 -0.00319 -0.00035 -3.13535 D87 3.13941 0.00003 0.00014 -0.00107 -0.00092 3.13849 D88 -0.00038 0.00001 -0.00063 0.00042 -0.00021 -0.00059 D89 -0.00090 -0.00003 -0.00119 0.00084 -0.00035 -0.00126 D90 -3.14069 -0.00004 -0.00196 0.00233 0.00036 -3.14033 D91 -0.00106 0.00001 -0.00028 0.00075 0.00047 -0.00059 D92 -3.14112 0.00002 0.00053 -0.00046 0.00007 -3.14105 D93 3.13562 -0.00003 -0.00197 0.00264 0.00067 3.13628 D94 -0.00445 -0.00002 -0.00116 0.00143 0.00027 -0.00418 D95 -0.00010 -0.00001 -0.00053 0.00022 -0.00031 -0.00041 D96 3.14144 0.00001 0.00019 -0.00041 -0.00022 3.14122 D97 3.13996 -0.00003 -0.00133 0.00142 0.00009 3.14005 D98 -0.00168 -0.00001 -0.00061 0.00079 0.00018 -0.00150 D99 0.00075 0.00000 0.00047 -0.00065 -0.00018 0.00057 D100 3.14105 0.00002 0.00071 -0.00072 -0.00001 3.14104 D101 -3.14079 -0.00002 -0.00025 -0.00002 -0.00027 -3.14106 D102 -0.00049 -0.00000 -0.00000 -0.00009 -0.00010 -0.00059 D103 -0.00024 0.00002 0.00040 0.00011 0.00051 0.00027 D104 3.13954 0.00003 0.00117 -0.00138 -0.00021 3.13933 D105 -3.14054 0.00000 0.00016 0.00018 0.00034 -3.14020 D106 -0.00077 0.00001 0.00093 -0.00130 -0.00038 -0.00114 Item Value Threshold Converged? Maximum Force 0.014149 0.000002 NO RMS Force 0.002305 0.000001 NO Maximum Displacement 0.662465 0.000006 NO RMS Displacement 0.109311 0.000004 NO Predicted change in Energy=-1.334567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233802 5.349535 7.764533 2 9 0 -0.285336 7.326819 1.513586 3 9 0 3.079858 10.085074 4.751043 4 8 0 2.760429 5.881179 5.112411 5 1 0 1.818911 5.685163 5.070665 6 7 0 4.865387 6.304226 1.485739 7 7 0 4.854671 8.276540 2.599795 8 7 0 4.711289 7.240757 3.453014 9 7 0 1.924881 7.724469 8.765664 10 7 0 -0.156379 9.156492 15.919069 11 6 0 4.940305 7.658931 1.439381 12 6 0 4.708413 6.081295 2.776348 13 6 0 4.459642 7.469831 4.853437 14 6 0 2.959707 7.267693 5.177222 15 6 0 2.074905 8.040566 4.148903 16 6 0 1.246081 7.323841 3.287572 17 6 0 0.514356 8.028239 2.351061 18 6 0 0.532842 9.417096 2.286688 19 6 0 1.382393 10.149213 3.108839 20 6 0 2.136833 9.421967 3.990778 21 6 0 2.619818 7.809830 6.499982 22 6 0 2.248918 7.103867 7.620642 23 6 0 1.773938 5.511021 9.361594 24 6 0 1.663692 6.860708 9.745176 25 6 0 1.276166 7.335801 11.078437 26 6 0 1.079817 6.446690 12.138754 27 6 0 0.710955 6.915655 13.386330 28 6 0 0.535599 8.287918 13.582342 29 6 0 0.730633 9.186407 12.528589 30 6 0 1.098787 8.706542 11.286721 31 6 0 0.154335 8.777517 14.868341 32 1 0 5.074940 8.207551 0.522799 33 1 0 4.601821 5.128360 3.262238 34 1 0 1.183837 6.247223 3.303330 35 1 0 -0.164033 9.892335 1.602086 36 1 0 2.654541 8.883544 6.615368 37 1 0 1.606102 4.635850 9.966896 38 1 0 1.216161 5.384755 12.004537 39 1 0 0.560580 6.226792 14.203140 40 1 0 0.593312 10.245262 12.685497 41 1 0 1.249931 9.390721 10.465876 42 1 0 4.765223 8.483460 5.075217 43 1 0 5.036940 6.769271 5.451359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.023535 0.000000 3 F 5.676465 5.423433 0.000000 4 O 2.755673 4.931339 4.231472 0.000000 5 H 2.746217 4.446988 4.588176 0.962612 0.000000 6 N 6.874585 5.251325 5.305198 4.214565 4.745097 7 N 6.489285 5.338678 3.323947 4.054237 4.694280 8 N 5.320137 5.360507 3.526554 2.899639 3.660945 9 N 2.595766 7.591826 4.798293 4.176376 4.221732 10 N 9.311409 14.521786 11.664489 11.662731 11.560267 11 C 7.257135 5.236709 4.507164 4.626382 5.179293 12 C 5.616152 5.299380 4.752036 3.048258 3.710799 13 C 4.233733 5.804297 2.958679 2.340556 3.194634 14 C 3.301582 4.894489 2.851964 1.402260 1.953758 15 C 4.509953 3.609025 2.356378 2.461960 2.542263 16 C 4.991659 2.343560 3.623381 2.775709 2.488538 17 C 6.279939 1.353832 4.070907 4.156894 3.819439 18 C 7.031721 2.374101 3.606457 5.044756 4.830303 19 C 6.740719 3.645828 2.362696 4.912169 4.895616 20 C 5.552957 4.048830 1.380945 3.766180 3.902683 21 C 2.793054 5.791146 2.906399 2.380088 2.683023 22 C 1.760287 6.615761 4.220504 2.836870 2.949578 23 C 1.669777 8.314383 6.624543 4.377869 4.294697 24 C 2.555702 8.472015 6.110926 4.860537 4.822556 25 C 3.980487 9.691478 7.130759 6.317629 6.254000 26 C 4.655022 10.748603 8.474448 7.246637 7.147311 27 C 6.031284 11.921565 9.498690 8.586514 8.478913 28 C 6.735346 12.134765 9.364554 9.081960 8.992768 29 C 6.298994 11.216976 8.174148 8.369248 8.310457 30 C 4.996355 9.966625 6.967072 6.990410 6.948861 31 C 8.157164 13.440510 10.612639 10.505173 10.408070 32 H 8.287523 5.521766 5.038203 5.642119 6.135736 33 H 5.091865 5.636958 5.394619 2.716725 3.365267 34 H 4.670182 2.554835 4.518834 2.427428 1.960281 35 H 8.022618 2.569906 4.525031 6.079822 5.802017 36 H 3.739895 6.090521 2.258380 3.359209 3.648839 37 H 2.398698 9.070683 7.685773 5.142892 5.011928 38 H 4.360558 10.774329 8.841920 7.080438 6.966501 39 H 6.710060 12.765203 10.515476 9.359494 9.234655 40 H 7.132687 11.580195 8.316498 9.005179 8.960037 41 H 4.959479 9.314517 6.040702 6.577087 6.569871 42 H 4.843758 6.287382 2.347490 3.285186 4.063402 43 H 3.901795 6.644060 3.913459 2.467001 3.417006 6 7 8 9 10 6 N 0.000000 7 N 2.265228 0.000000 8 N 2.184263 1.349587 0.000000 9 N 7.978783 6.848824 6.018497 0.000000 10 N 15.545885 14.257910 13.519126 7.586404 0.000000 11 C 1.357567 1.317321 2.069307 7.922847 15.423366 12 C 1.319094 2.207184 1.342474 6.805878 14.347618 13 C 3.586733 2.426052 1.441175 4.668552 12.107877 14 C 4.264613 3.354368 2.457978 3.762503 11.343052 15 C 4.230143 3.191006 2.841562 4.630001 12.031655 16 C 4.169604 3.795075 3.470150 5.534507 12.840569 17 C 4.759461 4.354522 4.410065 6.574876 13.631349 18 C 5.394666 4.480749 4.853471 6.839583 13.652280 19 C 5.435957 3.977781 4.433860 6.178459 12.940452 20 C 4.841543 3.260902 3.416824 5.072077 12.149626 21 C 5.696670 4.519274 3.739266 2.371401 9.911608 22 C 6.717318 5.777025 4.842637 1.342096 8.880462 23 C 8.497959 7.928488 6.821388 2.297230 7.747003 24 C 8.875742 7.952571 7.001684 1.331820 6.833758 25 C 10.294004 9.250841 8.363982 2.433272 5.366453 26 C 11.306526 10.420633 9.447762 3.704670 4.812691 27 C 12.619715 11.634935 10.713502 4.845446 3.491187 28 C 13.000380 11.801307 11.006190 5.044597 2.587189 29 C 12.138686 10.789648 10.099369 4.209881 3.504716 30 C 10.771149 9.473872 8.750181 2.828892 4.820430 31 C 14.401569 13.147674 12.386975 6.440994 1.159394 32 H 2.143319 2.089783 3.106942 8.837481 16.288410 33 H 2.146643 3.227041 2.123817 6.647818 14.108922 34 H 4.106177 4.253012 3.667755 5.706881 13.016024 35 H 6.179250 5.365968 5.850262 7.770461 14.335882 36 H 6.152545 4.618858 4.114541 2.549438 9.722892 37 H 9.237772 8.836401 7.671922 3.329285 7.679252 38 H 11.171722 10.490488 9.422803 4.057936 5.606552 39 H 13.426452 12.541064 11.568133 5.802628 3.470099 40 H 12.618120 11.124586 10.546256 4.846912 3.493343 41 H 10.160749 8.724149 8.110707 2.474403 5.636478 42 H 4.200410 2.485664 2.044202 4.718370 11.927459 43 H 3.996478 3.230557 2.078878 4.645636 11.926539 11 12 13 14 15 11 C 0.000000 12 C 2.080910 0.000000 13 C 3.452908 2.510820 0.000000 14 C 4.248210 3.198391 1.547740 0.000000 15 C 3.962029 3.557811 2.551289 1.561297 0.000000 16 C 4.144320 3.713895 3.577739 2.551557 1.393748 17 C 4.533935 4.643444 4.705208 3.813837 2.380693 18 C 4.820249 5.366818 5.079350 4.343362 2.782200 19 C 4.652669 5.265066 4.437586 3.881918 2.451061 20 C 4.180595 4.387249 3.154434 2.593389 1.391800 21 C 5.569300 4.606030 2.492320 1.469399 2.424406 22 C 6.764588 5.528287 3.560710 2.549973 3.600092 23 C 8.797775 7.232000 5.601198 4.690513 5.801838 24 C 8.964350 7.644761 5.667228 4.765658 5.734059 25 C 10.317060 9.070766 6.993076 6.137043 7.010929 26 C 11.438945 10.047629 8.096040 7.257476 8.207823 27 C 12.695253 11.368709 9.336489 8.518819 9.405097 28 C 12.932461 11.791991 9.605267 8.806998 9.561403 29 C 11.959308 10.980467 8.704028 7.917881 8.563829 30 C 10.621904 9.609775 7.362876 6.546701 7.234969 31 C 14.300129 13.199452 10.979253 10.201346 10.915037 32 H 1.076677 3.119902 4.435904 5.198192 4.709217 33 H 3.137063 1.074959 2.834539 3.307634 3.956314 34 H 4.424734 3.567615 3.824721 2.776066 2.173723 35 H 5.573942 6.296321 6.149649 5.424767 3.863699 36 H 5.789234 5.177747 2.891604 2.184574 2.670213 37 H 9.642325 7.963518 6.505505 5.630259 6.757285 38 H 11.430820 9.891434 8.124404 7.293672 8.336772 39 H 13.570060 12.157189 10.206114 9.397152 10.328147 40 H 12.331284 11.509296 9.164752 8.416646 8.940315 41 H 9.904320 9.057717 6.744741 5.949827 6.512115 42 H 3.732265 3.325420 1.081670 2.179078 2.879587 43 H 4.110572 2.781533 1.087000 2.153711 3.476527 16 17 18 19 20 16 C 0.000000 17 C 1.381539 0.000000 18 C 2.427384 1.390471 0.000000 19 C 2.834300 2.413763 1.390564 0.000000 20 C 2.385387 2.695103 2.340243 1.369629 0.000000 21 C 3.527452 4.657705 4.968966 4.301603 3.021318 22 C 4.453040 5.624203 6.061932 5.511930 4.308372 23 C 6.360715 7.554502 8.176310 7.795068 6.653785 24 C 6.487645 7.573442 7.965110 7.411772 6.316407 25 C 7.790932 8.787885 9.065273 8.452282 7.438263 26 C 8.896092 9.930759 10.304644 9.764200 8.738367 27 C 10.121160 11.092955 11.379411 10.795071 9.828078 28 C 10.364194 11.234303 11.351954 10.671258 9.790205 29 C 9.440934 10.245497 10.246409 9.491232 8.656045 30 C 8.119110 8.980405 9.045761 8.309001 7.404064 31 C 11.722597 12.544852 12.603584 11.902754 11.075513 32 H 4.804694 4.916668 5.020454 4.908417 4.704695 33 H 4.010208 5.093811 5.991789 5.966340 5.004197 34 H 1.078531 2.127684 3.391968 3.911877 3.385230 35 H 3.380303 2.120384 1.086355 2.174334 3.349788 36 H 3.935817 4.847293 4.850130 3.939039 2.728808 37 H 7.208902 8.408397 9.110312 8.802281 7.674801 38 H 8.930086 10.033451 10.543401 10.092628 9.020369 39 H 10.991953 11.988290 12.336151 11.795943 10.816009 40 H 9.863153 10.569862 10.431910 9.609592 8.868957 41 H 7.469943 8.261213 8.210605 7.397219 6.535630 42 H 4.113970 5.069331 5.153700 4.252636 2.994200 43 H 4.400015 5.625888 6.108439 5.501556 4.192936 21 22 23 24 25 21 C 0.000000 22 C 1.375438 0.000000 23 C 3.766810 2.407006 0.000000 24 C 3.513729 2.217038 1.407460 0.000000 25 C 4.795035 3.599498 2.554437 1.467473 0.000000 26 C 6.002125 4.712962 3.011626 2.498307 1.397620 27 C 7.201743 5.970252 4.393339 3.764138 2.412955 28 C 7.398132 6.315006 5.201860 4.246571 2.779299 29 C 6.465918 5.543474 4.962540 3.745246 2.413563 30 C 5.102009 4.163112 3.791213 2.470341 1.397775 31 C 8.777497 7.727711 6.604345 5.674428 4.207186 32 H 6.473988 7.719061 9.812858 9.924859 11.252206 33 H 4.647752 5.332397 6.733906 7.325442 8.776431 34 H 3.836974 4.528512 6.131295 6.488759 7.851485 35 H 6.006333 7.058393 9.119299 8.879259 9.920246 36 H 1.080453 2.083832 4.437468 3.856078 4.920814 37 H 4.808457 3.465432 1.077257 2.236620 2.938387 38 H 6.176680 4.820837 2.704109 2.735587 2.160519 39 H 8.129275 6.851935 5.042334 4.635963 3.392009 40 H 6.949723 6.185640 5.903833 4.609382 3.393212 41 H 4.483762 3.784578 4.067689 2.663000 2.144438 42 H 2.662047 3.835917 6.013003 5.836208 7.037706 43 H 2.832816 3.548353 5.245980 5.461137 6.791788 26 27 28 29 30 26 C 0.000000 27 C 1.382908 0.000000 28 C 2.402133 1.397238 0.000000 29 C 2.789257 2.427431 1.398469 0.000000 30 C 2.415213 2.786763 2.400480 1.381320 0.000000 31 C 3.706740 2.443914 1.427888 2.444125 3.704730 32 H 12.409353 13.644918 13.826198 12.805083 11.485678 33 H 9.640281 10.992292 11.533495 10.831394 9.458697 34 H 8.838287 10.116190 10.499654 9.692760 8.354042 35 H 11.155312 12.185837 12.107443 10.985774 9.838342 36 H 6.239054 7.314098 7.306395 6.225699 4.926788 37 H 2.876296 4.206106 5.249288 5.294930 4.309274 38 H 1.079031 2.123261 3.373572 3.868194 3.400486 39 H 2.140012 1.079038 2.152731 3.404755 3.865789 40 H 3.868432 3.404598 2.153801 1.079190 2.140032 41 H 3.390395 3.865941 3.382131 2.136867 1.079228 42 H 8.223393 9.379217 9.502586 8.504400 7.216322 43 H 7.777153 9.038768 9.417071 8.629832 7.301610 31 32 33 34 35 31 C 0.000000 32 H 15.176685 0.000000 33 H 12.953690 4.148468 0.000000 34 H 11.883254 5.168648 3.596686 0.000000 35 H 13.316820 5.608048 6.940095 4.242385 0.000000 36 H 8.624026 6.590500 5.397850 4.481378 5.839094 37 H 6.579149 10.676181 7.359981 6.868619 10.036635 38 H 4.565050 12.437390 9.378498 8.743906 11.420779 39 H 2.667157 14.541477 11.715012 10.917633 13.143356 40 H 2.666792 13.121298 11.447647 10.215580 11.114860 41 H 4.577996 10.718925 9.016389 7.822276 8.989866 42 H 10.828298 4.571275 3.817104 4.578936 6.192344 43 H 10.795945 5.134277 2.770229 4.442180 7.184745 36 37 38 39 40 36 H 0.000000 37 H 5.511339 0.000000 38 H 6.584345 2.205651 0.000000 39 H 8.307664 4.644349 2.443904 0.000000 40 H 6.553579 6.315222 4.947340 4.295627 0.000000 41 H 4.129960 4.794229 4.291431 4.944976 2.467409 42 H 2.643315 6.979446 8.379337 10.300026 8.855797 43 H 3.391296 6.059059 7.710991 9.845087 9.173935 41 42 43 41 H 0.000000 42 H 6.499200 0.000000 43 H 6.808730 1.775882 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3341712 0.0584202 0.0558277 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.9813622213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.9461727783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.054630 -0.029344 0.019373 Rot= 0.999997 0.000552 -0.000448 -0.002356 Ang= 0.28 deg. B after Tr= 0.004563 -0.017997 0.010248 Rot= 1.000000 0.000647 -0.000541 -0.000276 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 2537. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3089 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2818 1223. Error on total polarization charges = 0.01000 SCF Done: E(RPW6B95D3) = -1756.80532088 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000564591 -0.002478622 -0.002398063 2 9 0.001585862 0.002097612 0.001598011 3 9 -0.000895148 -0.003101339 0.001284675 4 8 0.002398632 -0.003105005 -0.001828449 5 1 -0.002303361 0.000375518 -0.000770145 6 7 -0.001188889 0.002276156 0.002549582 7 7 -0.001037520 -0.002793019 -0.001749835 8 7 0.000077412 -0.000854103 0.005496715 9 7 -0.000122123 -0.000322069 -0.000227325 10 7 0.000320851 0.000313411 -0.001194031 11 6 0.001696463 0.001714574 -0.004054226 12 6 0.000733600 -0.000374412 -0.001022835 13 6 -0.000576631 0.000417670 -0.002465219 14 6 0.001415039 0.004158749 -0.001222198 15 6 -0.000305542 -0.001467539 0.000497534 16 6 -0.000666391 0.000309899 0.000963398 17 6 -0.001503854 -0.002383414 -0.001334919 18 6 -0.000139814 0.003466343 -0.000674347 19 6 -0.001744018 -0.007712204 -0.000970308 20 6 0.003877341 0.004701031 0.002561111 21 6 -0.000176185 0.001913537 0.000035061 22 6 0.000715940 0.002740376 0.001062066 23 6 0.000388076 0.001276634 0.004136877 24 6 -0.000960519 -0.001690722 -0.000994649 25 6 0.000251421 -0.000749454 -0.000509575 26 6 -0.000314484 0.001578609 0.000487831 27 6 0.000319732 0.000259356 -0.001411771 28 6 -0.000244338 0.001489197 0.000522801 29 6 0.000336101 -0.001829574 -0.000542501 30 6 -0.000140069 0.000440637 0.000512184 31 6 -0.000456297 -0.001052474 0.001853932 32 1 0.000116514 0.000239141 -0.000624132 33 1 -0.000436317 -0.000684560 0.000510577 34 1 0.000163479 -0.000384291 -0.000930862 35 1 -0.000038420 0.000148422 -0.000023385 36 1 -0.000172517 0.000900909 -0.000380868 37 1 -0.000140487 0.000086439 0.000535697 38 1 0.000221643 -0.000690045 -0.000316303 39 1 -0.000125428 -0.000039257 0.000580288 40 1 -0.000131418 0.000402088 0.000375481 41 1 0.000215433 -0.000185547 -0.000562397 42 1 -0.000119352 0.001188557 0.000097232 43 1 -0.000329825 -0.000597215 0.000547287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712204 RMS 0.001676461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006728063 RMS 0.001274020 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 2.53D-05 DEPred=-1.33D-03 R=-1.89D-02 Trust test=-1.89D-02 RLast= 2.72D-01 DXMaxT set to 1.09D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50433. Iteration 1 RMS(Cart)= 0.02355951 RMS(Int)= 0.00018303 Iteration 2 RMS(Cart)= 0.00031281 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32646 0.00269 0.00898 0.00000 0.00898 3.33544 R2 3.15542 0.00337 0.01698 0.00000 0.01699 3.17241 R3 2.55837 -0.00301 -0.00960 0.00000 -0.00960 2.54877 R4 2.60961 -0.00139 -0.01702 0.00000 -0.01702 2.59258 R5 1.81907 0.00221 0.00271 0.00000 0.00271 1.82178 R6 2.64989 0.00281 0.00852 0.00000 0.00852 2.65840 R7 2.56543 -0.00064 0.00026 0.00000 0.00027 2.56570 R8 2.49273 0.00059 -0.00185 0.00000 -0.00185 2.49087 R9 2.55035 0.00216 0.00323 0.00000 0.00323 2.55358 R10 2.48938 0.00031 -0.00074 0.00000 -0.00073 2.48864 R11 2.53691 0.00008 0.00206 0.00000 0.00205 2.53896 R12 2.72343 -0.00101 -0.00264 0.00000 -0.00264 2.72078 R13 2.53619 -0.00038 -0.00682 0.00000 -0.00682 2.52937 R14 2.51677 0.00022 0.00785 0.00000 0.00785 2.52462 R15 2.19094 -0.00107 -0.00033 0.00000 -0.00033 2.19060 R16 2.03463 0.00067 0.00075 0.00000 0.00075 2.03538 R17 2.03138 0.00088 0.00112 0.00000 0.00112 2.03250 R18 2.92481 -0.00080 -0.00409 0.00000 -0.00409 2.92071 R19 2.04406 0.00110 0.00190 0.00000 0.00190 2.04596 R20 2.05413 0.00051 0.00096 0.00000 0.00096 2.05510 R21 2.95042 -0.00429 0.00458 0.00000 0.00458 2.95500 R22 2.77676 0.00246 -0.00193 0.00000 -0.00193 2.77483 R23 2.63380 0.00103 -0.00046 0.00000 -0.00042 2.63339 R24 2.63012 -0.00316 -0.00003 0.00000 -0.00006 2.63006 R25 2.61073 0.00083 0.00144 0.00000 0.00151 2.61224 R26 2.03813 0.00036 0.00070 0.00000 0.00070 2.03883 R27 2.62761 0.00042 0.00628 0.00000 0.00630 2.63391 R28 2.62778 -0.00214 -0.01622 0.00000 -0.01627 2.61152 R29 2.05291 0.00010 -0.00133 0.00000 -0.00133 2.05159 R30 2.58822 -0.00123 -0.00903 0.00000 -0.00910 2.57912 R31 2.59920 0.00191 0.00632 0.00000 0.00632 2.60552 R32 2.04176 0.00085 0.00032 0.00000 0.00032 2.04208 R33 2.65971 -0.00171 -0.01269 0.00000 -0.01270 2.64702 R34 2.03572 0.00025 -0.00015 0.00000 -0.00015 2.03557 R35 2.77312 -0.00027 0.00061 0.00000 0.00061 2.77373 R36 2.64112 -0.00052 -0.00015 0.00000 -0.00015 2.64097 R37 2.64141 -0.00009 0.00065 0.00000 0.00065 2.64206 R38 2.61332 -0.00020 -0.00131 0.00000 -0.00131 2.61200 R39 2.03907 0.00075 0.00135 0.00000 0.00135 2.04043 R40 2.64040 -0.00017 0.00086 0.00000 0.00086 2.64126 R41 2.03909 0.00048 0.00088 0.00000 0.00088 2.03997 R42 2.64272 -0.00024 -0.00028 0.00000 -0.00028 2.64245 R43 2.69832 0.00038 -0.00047 0.00000 -0.00047 2.69784 R44 2.61032 0.00020 -0.00030 0.00000 -0.00030 2.61001 R45 2.03937 0.00047 0.00098 0.00000 0.00098 2.04035 R46 2.03944 0.00034 0.00036 0.00000 0.00036 2.03981 A1 1.55496 -0.00009 -0.00302 0.00000 -0.00299 1.55197 A2 1.92021 -0.00148 -0.00775 0.00000 -0.00775 1.91246 A3 1.78096 0.00283 0.00586 0.00000 0.00587 1.78683 A4 1.77623 0.00305 0.00672 0.00000 0.00671 1.78293 A5 1.92242 -0.00218 -0.00503 0.00000 -0.00500 1.91742 A6 2.10702 0.00167 -0.00008 0.00000 -0.00003 2.10699 A7 2.24810 0.00049 0.00313 0.00000 0.00318 2.25128 A8 1.95511 0.00112 -0.00036 0.00000 -0.00035 1.95476 A9 2.01992 -0.00339 -0.00724 0.00000 -0.00723 2.01270 A10 2.14653 0.00158 0.00314 0.00000 0.00314 2.14967 A11 2.11664 0.00182 0.00413 0.00000 0.00413 2.12077 A12 1.92510 -0.00030 -0.00034 0.00000 -0.00034 1.92476 A13 2.21914 0.00032 0.00103 0.00000 0.00104 2.22018 A14 2.13888 -0.00002 -0.00067 0.00000 -0.00066 2.13822 A15 1.93023 0.00012 0.00121 0.00000 0.00122 1.93144 A16 1.87429 0.00040 0.00386 0.00000 0.00386 1.87815 A17 1.91701 -0.00007 0.00005 0.00000 0.00005 1.91706 A18 1.93187 -0.00007 -0.00105 0.00000 -0.00104 1.93083 A19 1.89172 -0.00067 -0.00397 0.00000 -0.00397 1.88775 A20 1.91891 0.00031 -0.00007 0.00000 -0.00006 1.91885 A21 1.83091 -0.00094 -0.00073 0.00000 -0.00065 1.83026 A22 1.95895 -0.00022 -0.00712 0.00000 -0.00711 1.95185 A23 1.95362 0.00259 0.00542 0.00000 0.00546 1.95908 A24 1.92492 0.00090 -0.00569 0.00000 -0.00569 1.91924 A25 1.94368 -0.00009 0.01156 0.00000 0.01157 1.95525 A26 1.85373 -0.00215 -0.00350 0.00000 -0.00353 1.85021 A27 2.08229 0.00497 0.00320 0.00000 0.00321 2.08550 A28 2.14234 -0.00673 -0.01318 0.00000 -0.01317 2.12917 A29 2.05629 0.00176 0.00901 0.00000 0.00907 2.06537 A30 2.06201 -0.00071 0.00653 0.00000 0.00670 2.06871 A31 2.13960 0.00094 -0.00400 0.00000 -0.00402 2.13558 A32 2.08093 -0.00025 -0.00334 0.00000 -0.00336 2.07757 A33 2.05785 0.00101 0.00397 0.00000 0.00392 2.06177 A34 2.09060 -0.00060 0.00112 0.00000 0.00107 2.09167 A35 2.13366 -0.00040 -0.00511 0.00000 -0.00500 2.12866 A36 2.10207 -0.00180 -0.02202 0.00000 -0.02203 2.08004 A37 2.04609 0.00101 0.01268 0.00000 0.01271 2.05880 A38 2.13433 0.00078 0.00894 0.00000 0.00896 2.14329 A39 2.02382 0.00388 0.04566 0.00000 0.04550 2.06931 A40 2.03134 -0.00250 0.01342 0.00000 0.01346 2.04480 A41 2.06655 0.00525 0.02176 0.00000 0.02181 2.08836 A42 2.18421 -0.00272 -0.03529 0.00000 -0.03538 2.14883 A43 2.22240 0.00371 0.00445 0.00000 0.00446 2.22685 A44 2.04357 -0.00226 0.00064 0.00000 0.00064 2.04421 A45 2.01719 -0.00144 -0.00511 0.00000 -0.00511 2.01208 A46 1.97038 -0.00119 0.00071 0.00000 0.00072 1.97110 A47 2.19007 0.00235 0.00032 0.00000 0.00032 2.19039 A48 2.12104 -0.00114 -0.00093 0.00000 -0.00093 2.12010 A49 1.95517 -0.00067 -0.00225 0.00000 -0.00222 1.95295 A50 2.09643 0.00085 0.00133 0.00000 0.00134 2.09777 A51 2.23156 -0.00017 0.00088 0.00000 0.00090 2.23246 A52 1.98901 0.00084 0.00496 0.00000 0.00496 1.99398 A53 2.10601 -0.00069 -0.00612 0.00000 -0.00612 2.09989 A54 2.18800 -0.00015 0.00124 0.00000 0.00124 2.18924 A55 2.11813 0.00045 0.00067 0.00000 0.00067 2.11881 A56 2.07874 -0.00001 0.00158 0.00000 0.00158 2.08032 A57 2.08631 -0.00043 -0.00225 0.00000 -0.00225 2.08406 A58 2.10152 0.00036 0.00156 0.00000 0.00156 2.10307 A59 2.11060 -0.00044 -0.00249 0.00000 -0.00249 2.10810 A60 2.07106 0.00007 0.00093 0.00000 0.00093 2.07199 A61 2.08643 0.00043 0.00125 0.00000 0.00125 2.08768 A62 2.09853 0.00014 0.00079 0.00000 0.00079 2.09933 A63 2.09822 -0.00057 -0.00205 0.00000 -0.00205 2.09617 A64 2.10341 -0.00089 -0.00300 0.00000 -0.00300 2.10042 A65 2.09049 -0.00003 0.00058 0.00000 0.00058 2.09107 A66 2.08929 0.00093 0.00241 0.00000 0.00242 2.09170 A67 2.08450 0.00062 0.00207 0.00000 0.00207 2.08657 A68 2.09795 -0.00064 -0.00226 0.00000 -0.00226 2.09569 A69 2.10073 0.00001 0.00019 0.00000 0.00019 2.10092 A70 2.10420 -0.00009 0.00036 0.00000 0.00036 2.10456 A71 2.08356 -0.00049 -0.00292 0.00000 -0.00292 2.08063 A72 2.09543 0.00058 0.00256 0.00000 0.00256 2.09799 A73 3.12461 0.00154 0.01053 0.00000 0.01053 3.13515 A74 3.14045 0.00005 0.00052 0.00000 0.00052 3.14097 D1 0.01024 -0.00065 -0.00985 0.00000 -0.00986 0.00039 D2 3.08973 -0.00047 -0.00804 0.00000 -0.00805 3.08168 D3 -0.01452 0.00070 0.00990 0.00000 0.00991 -0.00461 D4 3.13388 0.00018 -0.00069 0.00000 -0.00068 3.13320 D5 -2.88116 0.00052 0.00307 0.00000 0.00308 -2.87808 D6 -0.79080 0.00090 -0.00795 0.00000 -0.00796 -0.79875 D7 1.29188 -0.00021 -0.01362 0.00000 -0.01362 1.27826 D8 0.01122 -0.00063 -0.00498 0.00000 -0.00499 0.00623 D9 3.13821 -0.00005 -0.00154 0.00000 -0.00154 3.13667 D10 -0.01538 0.00036 0.00174 0.00000 0.00173 -0.01365 D11 3.13836 -0.00004 -0.00237 0.00000 -0.00236 3.13600 D12 -0.00762 -0.00031 -0.00441 0.00000 -0.00441 -0.01203 D13 -3.04488 -0.00019 0.01116 0.00000 0.01121 -3.03367 D14 -0.00240 0.00060 0.00592 0.00000 0.00593 0.00353 D15 -3.12966 0.00003 0.00255 0.00000 0.00255 -3.12711 D16 0.01541 -0.00008 0.00163 0.00000 0.00165 0.01706 D17 -3.13768 0.00030 0.00553 0.00000 0.00554 -3.13214 D18 3.04186 -0.00014 -0.01595 0.00000 -0.01595 3.02591 D19 -0.11123 0.00024 -0.01206 0.00000 -0.01206 -0.12329 D20 1.76557 0.00029 -0.01145 0.00000 -0.01144 1.75413 D21 -0.34407 0.00006 -0.01333 0.00000 -0.01331 -0.35738 D22 -2.43038 -0.00051 -0.01557 0.00000 -0.01556 -2.44594 D23 -1.25022 0.00059 0.00808 0.00000 0.00807 -1.24215 D24 2.92333 0.00036 0.00620 0.00000 0.00620 2.92952 D25 0.83701 -0.00021 0.00396 0.00000 0.00395 0.84096 D26 -0.00272 0.00040 0.00690 0.00000 0.00688 0.00416 D27 -3.08498 0.00008 0.00512 0.00000 0.00510 -3.07988 D28 -0.00855 0.00013 0.00073 0.00000 0.00071 -0.00784 D29 -3.13162 -0.00014 -0.00508 0.00000 -0.00509 -3.13672 D30 1.27034 -0.00159 -0.03530 0.00000 -0.03530 1.23504 D31 -0.84259 -0.00125 -0.02349 0.00000 -0.02348 -0.86607 D32 -2.89616 0.00090 -0.02264 0.00000 -0.02265 -2.91881 D33 -2.93779 -0.00107 -0.03038 0.00000 -0.03038 -2.96817 D34 1.23246 -0.00073 -0.01857 0.00000 -0.01856 1.21391 D35 -0.82110 0.00143 -0.01772 0.00000 -0.01772 -0.83883 D36 -0.83206 -0.00116 -0.03360 0.00000 -0.03360 -0.86566 D37 -2.94499 -0.00082 -0.02178 0.00000 -0.02178 -2.96676 D38 1.28463 0.00134 -0.02093 0.00000 -0.02095 1.26369 D39 -0.02918 0.00026 -0.00791 0.00000 -0.00792 -0.03711 D40 -3.09695 0.00004 0.00486 0.00000 0.00488 -3.09206 D41 2.00549 -0.00047 -0.01663 0.00000 -0.01666 1.98883 D42 -1.06227 -0.00068 -0.00387 0.00000 -0.00385 -1.06613 D43 -2.16942 -0.00137 -0.00802 0.00000 -0.00804 -2.17746 D44 1.04600 -0.00159 0.00474 0.00000 0.00477 1.05077 D45 0.08796 0.00031 0.00742 0.00000 0.00739 0.09535 D46 -3.04497 0.00035 0.00991 0.00000 0.00988 -3.03509 D47 -1.95548 -0.00013 -0.00308 0.00000 -0.00305 -1.95854 D48 1.19477 -0.00009 -0.00059 0.00000 -0.00057 1.19421 D49 2.23156 0.00017 -0.00046 0.00000 -0.00046 2.23111 D50 -0.90137 0.00021 0.00203 0.00000 0.00203 -0.89934 D51 -3.09664 0.00026 0.00846 0.00000 0.00843 -3.08821 D52 0.00597 -0.00024 -0.00853 0.00000 -0.00855 -0.00258 D53 -0.02525 0.00010 -0.00493 0.00000 -0.00484 -0.03009 D54 3.07736 -0.00041 -0.02191 0.00000 -0.02182 3.05554 D55 0.05474 -0.00073 -0.00243 0.00000 -0.00242 0.05232 D56 -3.13799 0.00014 -0.00409 0.00000 -0.00408 3.14112 D57 -3.01406 -0.00107 0.01046 0.00000 0.01046 -3.00360 D58 0.07640 -0.00021 0.00879 0.00000 0.00880 0.08520 D59 3.13738 -0.00018 -0.00575 0.00000 -0.00571 3.13167 D60 -0.05398 -0.00005 -0.00608 0.00000 -0.00602 -0.06000 D61 0.03342 0.00028 0.01069 0.00000 0.01073 0.04414 D62 3.12524 0.00041 0.01037 0.00000 0.01041 3.13565 D63 -3.10329 -0.00002 0.00963 0.00000 0.00969 -3.09360 D64 0.07761 0.00012 0.01845 0.00000 0.01847 0.09609 D65 0.08898 -0.00020 0.00988 0.00000 0.00993 0.09891 D66 -3.01330 -0.00006 0.01870 0.00000 0.01871 -2.99459 D67 -0.03938 0.00015 -0.00505 0.00000 -0.00505 -0.04443 D68 3.06086 0.00000 -0.01428 0.00000 -0.01425 3.04662 D69 3.04647 0.00074 -0.00597 0.00000 -0.00596 3.04051 D70 -0.04304 0.00007 -0.00397 0.00000 -0.00399 -0.04704 D71 0.10117 -0.00011 -0.00296 0.00000 -0.00296 0.09821 D72 -3.10755 0.00010 -0.00095 0.00000 -0.00095 -3.10850 D73 -3.04898 -0.00015 -0.00538 0.00000 -0.00538 -3.05436 D74 0.02549 0.00005 -0.00337 0.00000 -0.00337 0.02212 D75 0.01659 -0.00064 -0.00842 0.00000 -0.00841 0.00818 D76 3.13864 -0.00036 -0.00233 0.00000 -0.00234 3.13630 D77 -3.13247 -0.00007 0.00318 0.00000 0.00319 -3.12927 D78 -0.01041 0.00021 0.00927 0.00000 0.00926 -0.00115 D79 -3.07119 0.00014 0.00964 0.00000 0.00965 -3.06155 D80 0.07228 0.00011 0.00839 0.00000 0.00839 0.08068 D81 0.09116 -0.00017 0.00312 0.00000 0.00312 0.09427 D82 -3.04855 -0.00020 0.00187 0.00000 0.00187 -3.04669 D83 -3.13829 0.00000 -0.00039 0.00000 -0.00039 -3.13868 D84 0.00814 0.00002 0.00092 0.00000 0.00092 0.00906 D85 0.00141 0.00003 0.00087 0.00000 0.00087 0.00228 D86 -3.13535 0.00005 0.00218 0.00000 0.00218 -3.13316 D87 3.13849 0.00000 0.00056 0.00000 0.00056 3.13905 D88 -0.00059 -0.00001 -0.00034 0.00000 -0.00034 -0.00093 D89 -0.00126 -0.00003 -0.00066 0.00000 -0.00066 -0.00192 D90 -3.14033 -0.00004 -0.00157 0.00000 -0.00157 3.14128 D91 -0.00059 -0.00001 -0.00043 0.00000 -0.00043 -0.00102 D92 -3.14105 0.00000 0.00034 0.00000 0.00034 -3.14071 D93 3.13628 -0.00003 -0.00173 0.00000 -0.00173 3.13456 D94 -0.00418 -0.00002 -0.00096 0.00000 -0.00096 -0.00514 D95 -0.00041 -0.00001 -0.00022 0.00000 -0.00022 -0.00063 D96 3.14122 -0.00000 0.00024 0.00000 0.00024 3.14146 D97 3.14005 -0.00003 -0.00099 0.00000 -0.00099 3.13907 D98 -0.00150 -0.00002 -0.00052 0.00000 -0.00052 -0.00202 D99 0.00057 0.00002 0.00042 0.00000 0.00042 0.00099 D100 3.14104 0.00002 0.00051 0.00000 0.00051 3.14155 D101 -3.14106 0.00001 -0.00004 0.00000 -0.00004 -3.14110 D102 -0.00059 0.00000 0.00005 0.00000 0.00005 -0.00054 D103 0.00027 0.00000 0.00003 0.00000 0.00003 0.00029 D104 3.13933 0.00002 0.00093 0.00000 0.00093 3.14026 D105 -3.14020 0.00000 -0.00006 0.00000 -0.00006 -3.14026 D106 -0.00114 0.00002 0.00085 0.00000 0.00085 -0.00030 Item Value Threshold Converged? Maximum Force 0.006728 0.000002 NO RMS Force 0.001274 0.000001 NO Maximum Displacement 0.093403 0.000006 NO RMS Displacement 0.023590 0.000004 NO Predicted change in Energy=-5.517515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234213 5.338794 7.764788 2 9 0 -0.246515 7.348101 1.484531 3 9 0 3.079762 10.096055 4.777868 4 8 0 2.769768 5.887274 5.095770 5 1 0 1.825573 5.696656 5.056500 6 7 0 4.846648 6.269596 1.496918 7 7 0 4.829994 8.255494 2.575312 8 7 0 4.711638 7.233955 3.451925 9 7 0 1.914573 7.714743 8.765238 10 7 0 -0.156608 9.173512 15.914096 11 6 0 4.909749 7.623798 1.422529 12 6 0 4.710974 6.063764 2.791773 13 6 0 4.461514 7.487141 4.847020 14 6 0 2.966834 7.277624 5.179936 15 6 0 2.077519 8.054149 4.154582 16 6 0 1.261135 7.342590 3.277587 17 6 0 0.531993 8.045638 2.336878 18 6 0 0.537544 9.438622 2.289395 19 6 0 1.382817 10.138018 3.129730 20 6 0 2.147355 9.437340 4.017000 21 6 0 2.617552 7.809513 6.503278 22 6 0 2.244732 7.098180 7.624015 23 6 0 1.779980 5.501874 9.372684 24 6 0 1.658783 6.846086 9.747496 25 6 0 1.271906 7.326602 11.079356 26 6 0 1.091306 6.443976 12.147757 27 6 0 0.723475 6.916509 13.393520 28 6 0 0.532640 8.288048 13.583293 29 6 0 0.712659 9.179925 12.521476 30 6 0 1.079843 8.696739 11.280787 31 6 0 0.152539 8.780605 14.868229 32 1 0 5.027360 8.158125 0.494762 33 1 0 4.617855 5.117017 3.293582 34 1 0 1.218080 6.264552 3.274770 35 1 0 -0.162284 9.927880 1.618941 36 1 0 2.642153 8.882978 6.624993 37 1 0 1.615582 4.627893 9.980498 38 1 0 1.241261 5.382466 12.019065 39 1 0 0.585706 6.231721 14.216571 40 1 0 0.564037 10.238572 12.672960 41 1 0 1.220465 9.375635 10.453458 42 1 0 4.758807 8.507585 5.053172 43 1 0 5.044089 6.800660 5.456961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045065 0.000000 3 F 5.680508 5.427838 0.000000 4 O 2.776924 4.926766 4.232138 0.000000 5 H 2.762223 4.447446 4.583157 0.964045 0.000000 6 N 6.854006 5.206115 5.341190 4.172689 4.703805 7 N 6.494296 5.271063 3.361878 4.025631 4.661597 8 N 5.322599 5.335442 3.551444 2.878651 3.642433 9 N 2.597730 7.603513 4.788260 4.187601 4.223189 10 N 9.318386 14.544846 11.633605 11.679008 11.571731 11 C 7.252860 5.164001 4.551835 4.592138 5.141183 12 C 5.602749 5.285366 4.781715 3.017918 3.686366 13 C 4.253191 5.787158 2.953041 2.341678 3.193416 14 C 3.313194 4.897611 2.849204 1.406766 1.953758 15 C 4.520099 3.609544 2.358464 2.461787 2.536672 16 C 5.009696 2.342666 3.624888 2.774835 2.488417 17 C 6.299743 1.348750 4.080903 4.156640 3.819346 18 C 7.047497 2.373359 3.617677 5.046845 4.828892 19 C 6.726157 3.625609 2.365954 4.884442 4.861499 20 C 5.554416 4.063118 1.371936 3.762195 3.895743 21 C 2.800501 5.796861 2.901543 2.387311 2.680403 22 C 1.765039 6.630387 4.217237 2.852013 2.955012 23 C 1.678765 8.350939 6.626331 4.406837 4.320817 24 C 2.556204 8.494632 6.105627 4.877722 4.832644 25 C 3.982936 9.714254 7.116669 6.333922 6.264030 26 C 4.662411 10.784784 8.462086 7.270328 7.168232 27 C 6.037726 11.956219 9.481090 8.608095 8.497562 28 C 6.741547 12.160207 9.343032 9.099809 9.005176 29 C 6.300436 11.228969 8.148984 8.379402 8.312497 30 C 4.997061 9.977208 6.945914 7.000242 6.949702 31 C 8.163229 13.466057 10.588411 10.522463 10.420164 32 H 8.282727 5.426742 5.088586 5.605600 6.092596 33 H 5.071747 5.649114 5.418455 2.693808 3.352716 34 H 4.695723 2.554226 4.517254 2.422007 1.966244 35 H 8.035816 2.584651 4.529676 6.083730 5.802727 36 H 3.745235 6.092996 2.252760 3.365866 3.644121 37 H 2.407790 9.113088 7.688431 5.174819 5.043025 38 H 4.368836 10.819131 8.833626 7.107966 6.994100 39 H 6.718660 12.807956 10.499643 9.384977 9.259074 40 H 7.133545 11.584159 8.287440 9.011818 8.957172 41 H 4.955070 9.311529 6.015672 6.578285 6.559588 42 H 4.875210 6.255625 2.327708 3.290003 4.062659 43 H 3.918995 6.638552 3.896072 2.477351 3.426082 6 7 8 9 10 6 N 0.000000 7 N 2.259868 0.000000 8 N 2.184095 1.351296 0.000000 9 N 7.969566 6.863474 6.023788 0.000000 10 N 15.534488 14.269972 13.519150 7.584456 0.000000 11 C 1.357711 1.316932 2.075975 7.930619 15.429683 12 C 1.318114 2.205608 1.343559 6.799108 14.337338 13 C 3.585238 2.426273 1.439776 4.678797 12.109957 14 C 4.256107 3.348382 2.456068 3.762010 11.338981 15 C 4.232716 3.179740 2.846933 4.626002 12.022083 16 C 4.144635 3.750111 3.456612 5.538934 12.846931 17 C 4.740897 4.309722 4.401317 6.583679 13.641376 18 C 5.407321 4.461688 4.861593 6.841382 13.644949 19 C 5.443243 3.966648 4.429270 6.157433 12.912789 20 C 4.865347 3.266768 3.427792 5.056411 12.121005 21 C 5.692438 4.530200 3.745292 2.370575 9.905552 22 C 6.708043 5.788986 4.848752 1.338486 8.876874 23 C 8.486550 7.942875 6.830089 2.298672 7.747346 24 C 8.863795 7.967636 7.007466 1.335973 6.836630 25 C 10.281983 9.265074 8.367679 2.432862 5.369026 26 C 11.294838 10.435089 9.452426 3.705948 4.815908 27 C 12.607466 11.648605 10.716414 4.845295 3.495986 28 C 12.990969 11.817104 11.009985 5.045005 2.586842 29 C 12.128511 10.804314 10.101257 4.207218 3.502219 30 C 10.761224 9.489132 8.753328 2.826496 4.819095 31 C 14.392074 13.163211 12.389895 6.441066 1.159218 32 H 2.145580 2.092158 3.114255 8.847983 16.299092 33 H 2.146808 3.226601 2.124923 6.632868 14.089998 34 H 4.040704 4.183182 3.629886 5.721311 13.042407 35 H 6.203816 5.351108 5.862779 7.764076 14.315047 36 H 6.163337 4.645460 4.131635 2.544562 9.705921 37 H 9.225297 8.850351 7.681106 3.330900 7.681855 38 H 11.158019 10.503226 9.426951 4.059588 5.612250 39 H 13.414419 12.555020 11.571749 5.803643 3.476602 40 H 12.609419 11.139725 10.547881 4.843960 3.486925 41 H 10.149694 8.737768 8.111507 2.467881 5.635224 42 H 4.202767 2.491667 2.046546 4.743174 11.940035 43 H 4.000369 3.235163 2.078085 4.644795 11.917607 11 12 13 14 15 11 C 0.000000 12 C 2.085197 0.000000 13 C 3.456404 2.512424 0.000000 14 C 4.244156 3.196686 1.545574 0.000000 15 C 3.958641 3.571270 2.546449 1.563721 0.000000 16 C 4.102767 3.711172 3.567414 2.555887 1.393527 17 C 4.492074 4.647433 4.696155 3.821161 2.385953 18 C 4.812610 5.390693 5.074176 4.350470 2.786971 19 C 4.655651 5.271659 4.410738 3.859314 2.423931 20 C 4.201313 4.410707 3.138079 2.586182 1.391769 21 C 5.576976 4.604924 2.499461 1.468379 2.422366 22 C 6.770304 5.522946 3.574509 2.554830 3.602611 23 C 8.803578 7.225983 5.622592 4.705427 5.816462 24 C 8.970992 7.636097 5.681630 4.770726 5.737199 25 C 10.323592 9.061236 7.002956 6.138269 7.009340 26 C 11.445654 10.038973 8.108468 7.263821 8.213167 27 C 12.701566 11.358889 9.345652 8.522091 9.406681 28 C 12.941580 11.784007 9.612490 8.806967 9.557299 29 C 11.967612 10.971058 8.707279 7.911907 8.551909 30 C 10.630364 9.601096 7.368323 6.541790 7.224340 31 C 14.309301 13.190957 10.984760 10.200110 10.909424 32 H 1.077074 3.124533 4.439882 5.193448 4.701771 33 H 3.141655 1.075552 2.838152 3.309445 3.977609 34 H 4.348191 3.531842 3.806122 2.777429 2.171489 35 H 5.574306 6.328947 6.144690 5.431015 3.867436 36 H 5.813189 5.188600 2.901659 2.184210 2.666215 37 H 9.647062 7.957445 6.528952 5.647331 6.774505 38 H 11.435381 9.881598 8.138667 7.303623 8.347893 39 H 13.576551 12.147924 10.216968 9.403428 10.333943 40 H 12.340764 11.500607 9.165480 8.407500 8.923289 41 H 9.911480 9.047296 6.745588 5.938139 6.492820 42 H 3.739710 3.329936 1.082676 2.177164 2.863979 43 H 4.119738 2.785177 1.087510 2.149239 3.473898 16 17 18 19 20 16 C 0.000000 17 C 1.382337 0.000000 18 C 2.427644 1.393805 0.000000 19 C 2.801979 2.393861 1.381956 0.000000 20 C 2.391671 2.714597 2.361379 1.364813 0.000000 21 C 3.530293 4.665212 4.973655 4.281043 3.008735 22 C 4.463030 5.637816 6.070448 5.493825 4.300199 23 C 6.388086 7.584904 8.198452 7.786273 6.656291 24 C 6.501105 7.591169 7.975067 7.396472 6.308081 25 C 7.801793 8.803148 9.069914 8.432848 7.422837 26 C 8.917189 9.956480 10.318035 9.749653 8.728383 27 C 10.139168 11.115796 11.388469 10.777673 9.813315 28 C 10.374593 11.249027 11.352356 10.649985 9.769450 29 C 9.440663 10.249161 10.236849 9.464246 8.628484 30 C 8.118978 8.984297 9.038231 8.283044 7.379070 31 C 11.732002 12.558620 12.601916 11.880594 11.052591 32 H 4.753279 4.859462 5.001882 4.913830 4.726202 33 H 4.027530 5.117262 6.027736 5.975180 5.029105 34 H 1.078902 2.126646 3.392465 3.879680 3.388369 35 H 3.385402 2.130796 1.085652 2.171170 3.365375 36 H 3.935116 4.851994 4.851343 3.921469 2.711784 37 H 7.240458 8.442752 9.135554 8.794809 7.679640 38 H 8.958567 10.066791 10.564757 10.082440 9.016432 39 H 11.015971 12.017499 12.350873 11.781875 10.804906 40 H 9.856251 10.566200 10.414367 9.578818 8.835978 41 H 7.458421 8.253590 8.192818 7.365092 6.503147 42 H 4.091898 5.045553 5.130727 4.213698 2.959355 43 H 4.399330 5.625291 6.107476 5.473470 4.173325 21 22 23 24 25 21 C 0.000000 22 C 1.378783 0.000000 23 C 3.776270 2.412888 0.000000 24 C 3.517440 2.217219 1.400742 0.000000 25 C 4.794211 3.596936 2.549608 1.467795 0.000000 26 C 6.004520 4.714086 3.010458 2.498995 1.397542 27 C 7.201418 5.969457 4.391414 3.764738 2.413360 28 C 7.396112 6.313481 5.200755 4.249799 2.782192 29 C 6.459517 5.537693 4.958036 3.746588 2.413974 30 C 5.096697 4.157444 3.786583 2.472058 1.398119 31 C 8.774493 7.725702 6.603004 5.677415 4.209829 32 H 6.483130 7.726109 9.819300 9.933874 11.261816 33 H 4.642510 5.320655 6.719906 7.307448 8.757621 34 H 3.843006 4.545864 6.171059 6.513723 7.876701 35 H 6.005973 7.061292 9.136873 8.881844 9.915796 36 H 1.080624 2.083625 4.441285 3.855641 4.913373 37 H 4.818476 3.471477 1.077176 2.230815 2.934048 38 H 6.181314 4.823597 2.703295 2.734325 2.159551 39 H 8.130973 6.853095 5.042044 4.636978 3.392897 40 H 6.941342 6.178887 5.899715 4.611482 3.394144 41 H 4.473088 3.773814 4.060437 2.662540 2.143112 42 H 2.678635 3.862154 6.046974 5.865783 7.061735 43 H 2.828541 3.552611 5.260622 5.465442 6.790973 26 27 28 29 30 26 C 0.000000 27 C 1.382213 0.000000 28 C 2.402806 1.397695 0.000000 29 C 2.787195 2.425620 1.398323 0.000000 30 C 2.413858 2.785652 2.401665 1.381160 0.000000 31 C 3.707033 2.444502 1.427638 2.445494 3.706301 32 H 12.418660 13.654413 13.839402 12.818057 11.498319 33 H 9.622566 10.973291 11.516188 10.812577 9.440731 34 H 8.875706 10.151787 10.527584 9.708575 8.368450 35 H 11.160871 12.185796 12.096185 10.963131 9.818852 36 H 6.233360 7.304881 7.295336 6.211251 4.914460 37 H 2.875767 4.205037 5.248774 5.290826 4.305029 38 H 1.079746 2.123798 3.375110 3.866851 3.399341 39 H 2.140251 1.079503 2.152287 3.403141 3.865140 40 H 3.866886 3.403047 2.152728 1.079708 2.140432 41 H 3.388503 3.865005 3.384054 2.138427 1.079420 42 H 8.248769 9.400896 9.522167 8.520501 7.235590 43 H 7.779362 9.037151 9.412905 8.621460 7.295706 31 32 33 34 35 31 C 0.000000 32 H 15.190389 0.000000 33 H 12.935741 4.153243 0.000000 34 H 11.911096 5.081799 3.588267 0.000000 35 H 13.302593 5.597162 6.985596 4.250547 0.000000 36 H 8.611597 6.617731 5.402238 4.484210 5.832431 37 H 6.578406 10.680915 7.346273 6.914003 10.058146 38 H 4.566225 12.443809 9.359802 8.788703 11.436490 39 H 2.666290 14.550854 11.696687 10.960109 13.149957 40 H 2.667247 13.136134 11.429633 10.224802 11.082211 41 H 4.580910 10.730816 8.996773 7.823836 8.959110 42 H 10.845626 4.579667 3.822562 4.553094 6.166711 43 H 10.789783 5.144551 2.774264 4.437084 7.184443 36 37 38 39 40 36 H 0.000000 37 H 5.515343 0.000000 38 H 6.581192 2.205731 0.000000 39 H 8.300011 4.645129 2.445408 0.000000 40 H 6.537132 6.311483 4.946512 4.293956 0.000000 41 H 4.113520 4.787574 4.289168 4.944506 2.470171 42 H 2.663038 7.015014 8.406138 10.322897 8.868686 43 H 3.386687 6.077661 7.715827 9.845387 9.163010 41 42 43 41 H 0.000000 42 H 6.514328 0.000000 43 H 6.798204 1.777083 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3349544 0.0584397 0.0557539 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8619993623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8267816751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.027497 -0.014681 0.009623 Rot= 0.999999 0.000272 -0.000229 -0.001189 Ang= 0.14 deg. B after Tr= -0.027020 0.014783 -0.009749 Rot= 0.999999 -0.000281 0.000219 0.001166 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2470 2417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3317 2650. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80589141 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000513124 -0.000297583 0.000225589 2 9 -0.000018931 0.000444791 0.000210725 3 9 0.000620364 -0.000589235 0.001940435 4 8 0.001130817 -0.000404098 -0.000307087 5 1 -0.000880667 0.000176470 -0.000307575 6 7 -0.000375745 0.000731341 0.000630434 7 7 -0.000369076 -0.000729803 -0.000172011 8 7 -0.000172290 0.000028701 0.001322625 9 7 -0.000488604 -0.000856824 0.001430474 10 7 0.000152341 0.000075863 -0.000564741 11 6 0.000585735 -0.000010970 -0.000983964 12 6 0.000371284 0.000087401 -0.000315246 13 6 0.000170300 0.000190703 -0.000535012 14 6 -0.000267681 0.000939254 -0.002134561 15 6 0.001463501 -0.000494420 0.001734111 16 6 -0.000433372 -0.000089983 0.000106424 17 6 -0.000112780 0.000636661 -0.000208597 18 6 -0.000159132 -0.001694631 -0.000101103 19 6 -0.000020351 0.001189389 -0.000069742 20 6 -0.000973389 -0.001667621 -0.000802923 21 6 -0.000121467 0.000831800 0.000789851 22 6 0.000730246 0.000688968 -0.001212872 23 6 0.000466786 -0.000721277 0.000092155 24 6 -0.000285710 0.001490056 -0.000476221 25 6 0.000045465 -0.000425564 -0.000047106 26 6 -0.000075388 0.000639598 -0.000092960 27 6 0.000054900 0.000390091 -0.000380749 28 6 -0.000041714 0.000348462 0.000050092 29 6 0.000090232 -0.000717861 -0.000042592 30 6 0.000064425 -0.000115524 -0.000030145 31 6 -0.000241402 -0.000288752 0.000974020 32 1 0.000008034 0.000086853 -0.000211249 33 1 -0.000207263 -0.000315140 0.000109391 34 1 -0.000097386 -0.000087166 -0.000516009 35 1 -0.000010132 0.000049706 -0.000182079 36 1 0.000031649 0.000595528 -0.000397871 37 1 -0.000042743 0.000026286 0.000326025 38 1 0.000082085 -0.000290812 -0.000113350 39 1 -0.000056889 0.000002185 0.000261759 40 1 -0.000055298 0.000145229 0.000172238 41 1 0.000086168 -0.000034465 -0.000264484 42 1 -0.000071618 0.000356178 -0.000118764 43 1 -0.000062180 -0.000319787 0.000212665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134561 RMS 0.000611184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003239164 RMS 0.000575404 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00915 0.01182 0.01204 0.01213 Eigenvalues --- 0.01442 0.01529 0.01621 0.01643 0.01709 Eigenvalues --- 0.01716 0.01825 0.01842 0.01873 0.01992 Eigenvalues --- 0.02093 0.02122 0.02125 0.02142 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02251 Eigenvalues --- 0.02256 0.02259 0.02271 0.02278 0.02287 Eigenvalues --- 0.02334 0.02358 0.02499 0.02512 0.02549 Eigenvalues --- 0.02593 0.03251 0.04576 0.05509 0.06796 Eigenvalues --- 0.07030 0.07636 0.09240 0.11266 0.12641 Eigenvalues --- 0.15983 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16013 0.16124 Eigenvalues --- 0.16131 0.17159 0.19264 0.22003 0.22036 Eigenvalues --- 0.22193 0.22979 0.23466 0.23547 0.23684 Eigenvalues --- 0.23832 0.24057 0.24582 0.24867 0.24955 Eigenvalues --- 0.24973 0.24997 0.24998 0.24999 0.25151 Eigenvalues --- 0.26359 0.27261 0.28176 0.28702 0.34667 Eigenvalues --- 0.34852 0.35427 0.35443 0.35497 0.35783 Eigenvalues --- 0.35872 0.35888 0.35942 0.35953 0.36024 Eigenvalues --- 0.36241 0.36296 0.36343 0.36567 0.39168 Eigenvalues --- 0.40124 0.41255 0.42142 0.42881 0.42954 Eigenvalues --- 0.44007 0.44524 0.45337 0.46085 0.46156 Eigenvalues --- 0.46955 0.47269 0.47282 0.47453 0.48433 Eigenvalues --- 0.48874 0.49312 0.52196 0.52295 0.52669 Eigenvalues --- 0.53920 0.54208 0.54513 0.56217 0.57393 Eigenvalues --- 0.59937 0.63658 1.28777 RFO step: Lambda=-3.48133027D-04 EMin= 2.52278157D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.03373488 RMS(Int)= 0.00031852 Iteration 2 RMS(Cart)= 0.00068399 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33544 0.00060 0.00000 -0.00007 -0.00007 3.33537 R2 3.17241 0.00031 0.00000 -0.00321 -0.00320 3.16920 R3 2.54877 -0.00035 -0.00000 0.00182 0.00181 2.55058 R4 2.59258 0.00122 -0.00000 0.00759 0.00759 2.60017 R5 1.82178 0.00084 0.00000 0.00132 0.00132 1.82310 R6 2.65840 0.00023 0.00000 -0.00227 -0.00226 2.65614 R7 2.56570 -0.00041 0.00000 -0.00097 -0.00097 2.56473 R8 2.49087 0.00004 -0.00000 -0.00011 -0.00011 2.49077 R9 2.55358 0.00031 0.00000 -0.00080 -0.00080 2.55278 R10 2.48864 0.00024 -0.00000 0.00061 0.00061 2.48925 R11 2.53896 0.00007 0.00000 0.00006 0.00006 2.53902 R12 2.72078 -0.00038 -0.00000 -0.00051 -0.00051 2.72027 R13 2.52937 0.00083 -0.00000 0.00358 0.00358 2.53295 R14 2.52462 -0.00092 0.00000 -0.00370 -0.00370 2.52092 R15 2.19060 -0.00052 -0.00000 -0.00040 -0.00040 2.19021 R16 2.03538 0.00022 0.00000 0.00035 0.00035 2.03573 R17 2.03250 0.00035 0.00000 0.00075 0.00075 2.03325 R18 2.92071 -0.00008 -0.00000 0.00070 0.00070 2.92141 R19 2.04596 0.00029 0.00000 0.00078 0.00078 2.04674 R20 2.05510 0.00029 0.00000 0.00088 0.00088 2.05597 R21 2.95500 -0.00268 0.00000 -0.01006 -0.01006 2.94495 R22 2.77483 0.00120 -0.00000 0.00497 0.00497 2.77981 R23 2.63339 0.00062 -0.00000 0.00166 0.00166 2.63504 R24 2.63006 -0.00202 -0.00000 -0.00303 -0.00303 2.62703 R25 2.61224 0.00026 0.00000 0.00014 0.00013 2.61237 R26 2.03883 0.00009 0.00000 0.00030 0.00030 2.03913 R27 2.63391 -0.00080 0.00000 -0.00430 -0.00430 2.62961 R28 2.61152 0.00067 -0.00000 0.00567 0.00568 2.61720 R29 2.05159 0.00014 -0.00000 0.00083 0.00083 2.05242 R30 2.57912 0.00047 -0.00000 0.00373 0.00373 2.58286 R31 2.60552 0.00023 0.00000 -0.00119 -0.00119 2.60433 R32 2.04208 0.00055 0.00000 0.00027 0.00027 2.04235 R33 2.64702 0.00044 -0.00000 0.00435 0.00434 2.65136 R34 2.03557 0.00017 -0.00000 0.00062 0.00062 2.03619 R35 2.77373 -0.00018 0.00000 -0.00070 -0.00069 2.77304 R36 2.64097 -0.00029 -0.00000 -0.00071 -0.00071 2.64026 R37 2.64206 -0.00025 0.00000 -0.00101 -0.00101 2.64106 R38 2.61200 0.00017 -0.00000 0.00092 0.00092 2.61292 R39 2.04043 0.00031 0.00000 0.00068 0.00068 2.04111 R40 2.64126 -0.00029 0.00000 -0.00111 -0.00111 2.64016 R41 2.03997 0.00021 0.00000 0.00046 0.00046 2.04043 R42 2.64245 -0.00015 -0.00000 -0.00036 -0.00036 2.64209 R43 2.69784 0.00032 -0.00000 0.00113 0.00113 2.69897 R44 2.61001 0.00027 -0.00000 0.00090 0.00090 2.61092 R45 2.04035 0.00017 0.00000 0.00031 0.00031 2.04066 R46 2.03981 0.00019 0.00000 0.00060 0.00060 2.04041 A1 1.55197 0.00030 -0.00000 0.00288 0.00286 1.55483 A2 1.91246 -0.00061 -0.00000 -0.00331 -0.00332 1.90914 A3 1.78683 0.00065 0.00000 -0.00028 -0.00028 1.78655 A4 1.78293 0.00069 0.00000 -0.00024 -0.00024 1.78269 A5 1.91742 -0.00055 -0.00000 -0.00006 -0.00007 1.91735 A6 2.10699 0.00049 -0.00000 0.00088 0.00088 2.10787 A7 2.25128 0.00007 0.00000 -0.00038 -0.00038 2.25090 A8 1.95476 0.00068 -0.00000 0.00349 0.00349 1.95824 A9 2.01270 -0.00077 -0.00000 0.00035 0.00033 2.01303 A10 2.14967 0.00036 0.00000 -0.00015 -0.00016 2.14950 A11 2.12077 0.00042 0.00000 -0.00011 -0.00012 2.12065 A12 1.92476 -0.00003 -0.00000 0.00024 0.00024 1.92499 A13 2.22018 -0.00003 0.00000 -0.00105 -0.00105 2.21912 A14 2.13822 0.00005 -0.00000 0.00085 0.00084 2.13906 A15 1.93144 0.00003 0.00000 -0.00023 -0.00023 1.93122 A16 1.87815 0.00007 0.00000 0.00007 0.00007 1.87823 A17 1.91706 -0.00004 0.00000 -0.00110 -0.00111 1.91596 A18 1.93083 0.00003 -0.00000 0.00010 0.00010 1.93092 A19 1.88775 -0.00024 -0.00000 -0.00118 -0.00119 1.88657 A20 1.91885 0.00015 -0.00000 0.00238 0.00238 1.92123 A21 1.83026 -0.00059 -0.00000 0.00065 0.00066 1.83092 A22 1.95185 0.00016 -0.00000 -0.00043 -0.00043 1.95141 A23 1.95908 0.00126 0.00000 0.00410 0.00410 1.96318 A24 1.91924 0.00079 -0.00000 0.00042 0.00042 1.91965 A25 1.95525 -0.00021 0.00000 -0.00406 -0.00406 1.95119 A26 1.85021 -0.00135 -0.00000 -0.00076 -0.00076 1.84944 A27 2.08550 0.00293 0.00000 0.00447 0.00447 2.08997 A28 2.12917 -0.00324 -0.00000 -0.00171 -0.00172 2.12746 A29 2.06537 0.00033 0.00000 -0.00237 -0.00238 2.06299 A30 2.06871 -0.00066 0.00000 -0.00335 -0.00337 2.06534 A31 2.13558 0.00079 -0.00000 0.00386 0.00387 2.13944 A32 2.07757 -0.00014 -0.00000 -0.00052 -0.00051 2.07706 A33 2.06177 0.00027 0.00000 0.00007 0.00008 2.06186 A34 2.09167 -0.00050 0.00000 -0.00264 -0.00263 2.08904 A35 2.12866 0.00023 -0.00000 0.00243 0.00241 2.13107 A36 2.08004 0.00036 -0.00001 0.00766 0.00765 2.08769 A37 2.05880 -0.00019 0.00000 -0.00446 -0.00445 2.05435 A38 2.14329 -0.00017 0.00000 -0.00319 -0.00319 2.14010 A39 2.06931 -0.00102 0.00001 -0.01569 -0.01566 2.05365 A40 2.04480 -0.00229 0.00000 -0.00907 -0.00907 2.03573 A41 2.08836 0.00154 0.00001 -0.00303 -0.00302 2.08533 A42 2.14883 0.00078 -0.00001 0.01220 0.01219 2.16102 A43 2.22685 0.00151 0.00000 0.00314 0.00314 2.22999 A44 2.04421 -0.00121 0.00000 -0.00368 -0.00368 2.04053 A45 2.01208 -0.00030 -0.00000 0.00053 0.00052 2.01260 A46 1.97110 -0.00083 0.00000 -0.00418 -0.00419 1.96691 A47 2.19039 0.00104 0.00000 0.00406 0.00406 2.19445 A48 2.12010 -0.00021 -0.00000 0.00039 0.00039 2.12049 A49 1.95295 -0.00022 -0.00000 -0.00080 -0.00082 1.95213 A50 2.09777 0.00040 0.00000 0.00244 0.00244 2.10022 A51 2.23246 -0.00017 0.00000 -0.00166 -0.00166 2.23080 A52 1.99398 0.00007 0.00000 -0.00135 -0.00136 1.99262 A53 2.09989 0.00001 -0.00000 0.00182 0.00182 2.10171 A54 2.18924 -0.00008 0.00000 -0.00044 -0.00043 2.18881 A55 2.11881 0.00034 0.00000 0.00171 0.00171 2.12052 A56 2.08032 -0.00018 0.00000 -0.00139 -0.00139 2.07892 A57 2.08406 -0.00016 -0.00000 -0.00032 -0.00032 2.08374 A58 2.10307 0.00013 0.00000 0.00025 0.00025 2.10332 A59 2.10810 -0.00015 -0.00000 -0.00035 -0.00035 2.10775 A60 2.07199 0.00002 0.00000 0.00010 0.00010 2.07209 A61 2.08768 0.00018 0.00000 0.00058 0.00058 2.08826 A62 2.09933 0.00008 0.00000 0.00077 0.00077 2.10010 A63 2.09617 -0.00027 -0.00000 -0.00135 -0.00135 2.09482 A64 2.10042 -0.00038 -0.00000 -0.00124 -0.00124 2.09917 A65 2.09107 0.00002 0.00000 0.00010 0.00010 2.09117 A66 2.09170 0.00036 0.00000 0.00114 0.00114 2.09284 A67 2.08657 0.00028 0.00000 0.00105 0.00105 2.08762 A68 2.09569 -0.00029 -0.00000 -0.00142 -0.00142 2.09426 A69 2.10092 0.00002 0.00000 0.00038 0.00038 2.10130 A70 2.10456 -0.00005 0.00000 -0.00032 -0.00032 2.10425 A71 2.08063 -0.00018 -0.00000 -0.00074 -0.00074 2.07990 A72 2.09799 0.00023 0.00000 0.00105 0.00105 2.09904 A73 3.13515 0.00059 0.00000 0.03505 0.03506 3.17020 A74 3.14097 0.00002 0.00000 0.00108 0.00108 3.14206 D1 0.00039 -0.00022 -0.00000 -0.00872 -0.00872 -0.00833 D2 3.08168 -0.00012 -0.00000 -0.00368 -0.00368 3.07800 D3 -0.00461 0.00024 0.00000 0.00933 0.00934 0.00473 D4 3.13320 0.00008 -0.00000 0.00451 0.00451 3.13770 D5 -2.87808 -0.00003 0.00000 0.01487 0.01488 -2.86321 D6 -0.79875 0.00064 -0.00000 0.01555 0.01555 -0.78321 D7 1.27826 -0.00011 -0.00000 0.01708 0.01708 1.29534 D8 0.00623 -0.00024 -0.00000 -0.00757 -0.00757 -0.00134 D9 3.13667 0.00001 -0.00000 0.00155 0.00155 3.13822 D10 -0.01365 0.00014 0.00000 0.00436 0.00436 -0.00929 D11 3.13600 -0.00002 -0.00000 -0.00087 -0.00087 3.13513 D12 -0.01203 -0.00012 -0.00000 -0.00415 -0.00415 -0.01618 D13 -3.03367 -0.00013 0.00000 -0.00764 -0.00763 -3.04130 D14 0.00353 0.00023 0.00000 0.00737 0.00737 0.01090 D15 -3.12711 -0.00001 0.00000 -0.00158 -0.00158 -3.12869 D16 0.01706 -0.00002 0.00000 -0.00022 -0.00022 0.01684 D17 -3.13214 0.00013 0.00000 0.00471 0.00472 -3.12743 D18 3.02591 0.00002 -0.00000 0.00376 0.00375 3.02966 D19 -0.12329 0.00016 -0.00000 0.00868 0.00868 -0.11461 D20 1.75413 0.00017 -0.00000 0.00625 0.00625 1.76038 D21 -0.35738 0.00006 -0.00000 0.00623 0.00622 -0.35116 D22 -2.44594 -0.00014 -0.00000 0.00394 0.00394 -2.44200 D23 -1.24215 0.00020 0.00000 0.00198 0.00198 -1.24017 D24 2.92952 0.00009 0.00000 0.00195 0.00195 2.93148 D25 0.84096 -0.00010 0.00000 -0.00033 -0.00033 0.84063 D26 0.00416 0.00014 0.00000 0.00556 0.00555 0.00971 D27 -3.07988 -0.00000 0.00000 0.00059 0.00060 -3.07928 D28 -0.00784 0.00004 0.00000 0.00169 0.00168 -0.00616 D29 -3.13672 -0.00003 -0.00000 -0.00119 -0.00119 -3.13791 D30 1.23504 -0.00048 -0.00001 -0.04250 -0.04251 1.19253 D31 -0.86607 -0.00074 -0.00001 -0.04258 -0.04259 -0.90866 D32 -2.91881 0.00056 -0.00001 -0.03938 -0.03939 -2.95820 D33 -2.96817 -0.00035 -0.00001 -0.04249 -0.04250 -3.01067 D34 1.21391 -0.00061 -0.00001 -0.04258 -0.04258 1.17133 D35 -0.83883 0.00069 -0.00001 -0.03938 -0.03938 -0.87821 D36 -0.86566 -0.00030 -0.00001 -0.04026 -0.04027 -0.90593 D37 -2.96676 -0.00057 -0.00001 -0.04034 -0.04035 -3.00711 D38 1.26369 0.00074 -0.00001 -0.03715 -0.03715 1.22653 D39 -0.03711 -0.00016 -0.00000 -0.00953 -0.00953 -0.04664 D40 -3.09206 -0.00039 0.00000 -0.01475 -0.01475 -3.10682 D41 1.98883 -0.00030 -0.00000 -0.00872 -0.00872 1.98011 D42 -1.06613 -0.00053 -0.00000 -0.01394 -0.01394 -1.08007 D43 -2.17746 -0.00092 -0.00000 -0.01381 -0.01382 -2.19127 D44 1.05077 -0.00116 0.00000 -0.01904 -0.01904 1.03173 D45 0.09535 -0.00003 0.00000 0.00128 0.00129 0.09664 D46 -3.03509 0.00002 0.00000 0.00331 0.00331 -3.03178 D47 -1.95854 0.00001 -0.00000 0.00044 0.00044 -1.95809 D48 1.19421 0.00006 -0.00000 0.00247 0.00247 1.19668 D49 2.23111 0.00003 -0.00000 0.00270 0.00270 2.23380 D50 -0.89934 0.00007 0.00000 0.00473 0.00472 -0.89461 D51 -3.08821 0.00015 0.00000 -0.00065 -0.00066 -3.08887 D52 -0.00258 -0.00008 -0.00000 -0.00084 -0.00086 -0.00344 D53 -0.03009 0.00019 -0.00000 0.00440 0.00439 -0.02570 D54 3.05554 -0.00004 -0.00001 0.00421 0.00419 3.05973 D55 0.05232 -0.00054 -0.00000 -0.00335 -0.00336 0.04896 D56 3.14112 0.00016 -0.00000 -0.00132 -0.00134 3.13977 D57 -3.00360 -0.00090 0.00000 -0.00884 -0.00883 -3.01243 D58 0.08520 -0.00020 0.00000 -0.00682 -0.00682 0.07839 D59 3.13167 -0.00001 -0.00000 0.00648 0.00646 3.13813 D60 -0.06000 0.00000 -0.00000 0.00328 0.00326 -0.05674 D61 0.04414 0.00018 0.00000 0.00652 0.00651 0.05065 D62 3.13565 0.00019 0.00000 0.00332 0.00331 3.13896 D63 -3.09360 -0.00014 0.00000 -0.01089 -0.01091 -3.10451 D64 0.09609 -0.00007 0.00001 -0.01111 -0.01112 0.08497 D65 0.09891 -0.00018 0.00000 -0.00773 -0.00774 0.09117 D66 -2.99459 -0.00010 0.00001 -0.00795 -0.00795 -3.00253 D67 -0.04443 0.00015 -0.00000 0.00504 0.00505 -0.03939 D68 3.04662 0.00007 -0.00000 0.00526 0.00525 3.05186 D69 3.04051 0.00064 -0.00000 0.00397 0.00397 3.04448 D70 -0.04704 0.00003 -0.00000 0.00206 0.00206 -0.04497 D71 0.09821 -0.00002 -0.00000 -0.00183 -0.00183 0.09637 D72 -3.10850 0.00008 -0.00000 0.00349 0.00349 -3.10501 D73 -3.05436 -0.00007 -0.00000 -0.00385 -0.00386 -3.05822 D74 0.02212 0.00003 -0.00000 0.00147 0.00147 0.02358 D75 0.00818 -0.00022 -0.00000 -0.00850 -0.00850 -0.00032 D76 3.13630 -0.00014 -0.00000 -0.00544 -0.00544 3.13086 D77 -3.12927 -0.00004 0.00000 -0.00323 -0.00323 -3.13250 D78 -0.00115 0.00004 0.00000 -0.00017 -0.00017 -0.00132 D79 -3.06155 0.00001 0.00000 -0.00284 -0.00284 -3.06439 D80 0.08068 0.00000 0.00000 -0.00299 -0.00299 0.07768 D81 0.09427 -0.00008 0.00000 -0.00606 -0.00605 0.08822 D82 -3.04669 -0.00008 0.00000 -0.00621 -0.00621 -3.05290 D83 -3.13868 0.00001 -0.00000 0.00019 0.00019 -3.13848 D84 0.00906 0.00001 0.00000 0.00010 0.00010 0.00916 D85 0.00228 0.00001 0.00000 0.00034 0.00034 0.00263 D86 -3.13316 0.00001 0.00000 0.00025 0.00025 -3.13291 D87 3.13905 -0.00001 0.00000 -0.00033 -0.00033 3.13872 D88 -0.00093 -0.00001 -0.00000 -0.00009 -0.00009 -0.00102 D89 -0.00192 -0.00001 -0.00000 -0.00048 -0.00048 -0.00240 D90 3.14128 -0.00001 -0.00000 -0.00024 -0.00024 3.14104 D91 -0.00102 -0.00000 -0.00000 0.00006 0.00006 -0.00096 D92 -3.14071 -0.00000 0.00000 -0.00003 -0.00002 -3.14074 D93 3.13456 -0.00000 -0.00000 0.00015 0.00015 3.13470 D94 -0.00514 -0.00000 -0.00000 0.00006 0.00006 -0.00508 D95 -0.00063 -0.00001 -0.00000 -0.00033 -0.00033 -0.00097 D96 3.14146 -0.00000 0.00000 -0.00017 -0.00017 3.14130 D97 3.13907 -0.00001 -0.00000 -0.00025 -0.00025 3.13882 D98 -0.00202 -0.00000 -0.00000 -0.00008 -0.00008 -0.00210 D99 0.00099 0.00001 0.00000 0.00020 0.00020 0.00119 D100 3.14155 0.00001 0.00000 0.00023 0.00023 -3.14140 D101 -3.14110 0.00000 -0.00000 0.00003 0.00003 -3.14107 D102 -0.00054 0.00000 0.00000 0.00006 0.00006 -0.00048 D103 0.00029 0.00000 0.00000 0.00021 0.00021 0.00051 D104 3.14026 0.00000 0.00000 -0.00003 -0.00003 3.14023 D105 -3.14026 0.00000 -0.00000 0.00018 0.00018 -3.14008 D106 -0.00030 0.00000 0.00000 -0.00007 -0.00006 -0.00036 Item Value Threshold Converged? Maximum Force 0.003239 0.000002 NO RMS Force 0.000575 0.000001 NO Maximum Displacement 0.192778 0.000006 NO RMS Displacement 0.033780 0.000004 NO Predicted change in Energy=-1.776931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.241233 5.339693 7.760910 2 9 0 -0.246485 7.390403 1.465770 3 9 0 3.033375 10.103229 4.832230 4 8 0 2.771943 5.901787 5.071970 5 1 0 1.828381 5.708277 5.017423 6 7 0 4.881881 6.198855 1.531658 7 7 0 4.828433 8.217621 2.546082 8 7 0 4.714819 7.223359 3.453493 9 7 0 1.909387 7.711253 8.762421 10 7 0 -0.157908 9.198016 15.900245 11 6 0 4.933394 7.550078 1.415361 12 6 0 4.736232 6.032821 2.831078 13 6 0 4.451693 7.516419 4.838072 14 6 0 2.958350 7.291578 5.168699 15 6 0 2.065446 8.067456 4.154134 16 6 0 1.260263 7.362026 3.260595 17 6 0 0.528375 8.077489 2.331347 18 6 0 0.521952 9.468800 2.307529 19 6 0 1.350514 10.171854 3.166199 20 6 0 2.113489 9.452316 4.042695 21 6 0 2.608515 7.814852 6.498238 22 6 0 2.244305 7.098905 7.618095 23 6 0 1.799364 5.498037 9.370955 24 6 0 1.663595 6.843389 9.745272 25 6 0 1.275854 7.320217 11.077802 26 6 0 1.101928 6.437641 12.146859 27 6 0 0.732682 6.908828 13.393251 28 6 0 0.533599 8.278580 13.583152 29 6 0 0.707375 9.170117 12.520259 30 6 0 1.076195 8.688787 11.278801 31 6 0 0.151790 8.769124 14.869013 32 1 0 5.053302 8.056111 0.471941 33 1 0 4.646373 5.100706 3.360939 34 1 0 1.227058 6.283778 3.234991 35 1 0 -0.177141 9.959113 1.636368 36 1 0 2.624582 8.888483 6.621169 37 1 0 1.646966 4.623693 9.981950 38 1 0 1.258158 5.376639 12.018418 39 1 0 0.599861 6.224178 14.217550 40 1 0 0.552466 10.227968 12.672169 41 1 0 1.212077 9.367706 10.450285 42 1 0 4.730257 8.548289 5.013359 43 1 0 5.041076 6.857534 5.472253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072689 0.000000 3 F 5.647648 5.426782 0.000000 4 O 2.797857 4.932703 4.216389 0.000000 5 H 2.798753 4.443968 4.560911 0.964744 0.000000 6 N 6.820174 5.265384 5.436441 4.132057 4.659946 7 N 6.493882 5.254156 3.464711 3.996542 4.626516 8 N 5.312312 5.347287 3.608575 2.853206 3.615643 9 N 2.595659 7.615238 4.736169 4.199714 4.247762 10 N 9.321551 14.547487 11.554422 11.691908 11.599976 11 C 7.238752 5.182585 4.669438 4.556262 5.099823 12 C 5.568544 5.341775 4.844848 2.982817 3.652537 13 C 4.262306 5.784564 2.950126 2.341646 3.191130 14 C 3.323201 4.898205 2.832706 1.405569 1.951040 15 C 4.525530 3.609810 2.353948 2.455948 2.523329 16 C 5.030404 2.343607 3.623280 2.774626 2.478727 17 C 6.317402 1.349710 4.078366 4.156717 3.810274 18 C 7.053000 2.370398 3.617162 5.042635 4.815788 19 C 6.727149 3.630198 2.369048 4.887320 4.855812 20 C 5.545728 4.057278 1.375952 3.754893 3.879331 21 C 2.802793 5.801458 2.862300 2.391813 2.690554 22 C 1.765002 6.643803 4.172486 2.862560 2.978311 23 C 1.677070 8.382034 6.582598 4.426081 4.358702 24 C 2.555868 8.514563 6.053168 4.894365 4.864997 25 C 3.981985 9.732091 7.059831 6.349822 6.295381 26 C 4.662623 10.807943 8.406594 7.289043 7.203371 27 C 6.038309 11.977290 9.422764 8.626496 8.532079 28 C 6.741778 12.174906 9.282072 9.115896 9.036295 29 C 6.298910 11.237391 8.086209 8.391748 8.338677 30 C 4.994927 9.986534 6.884002 7.011967 6.975247 31 C 8.164061 13.479852 10.527127 10.538922 10.451486 32 H 8.271380 5.433103 5.223305 5.568301 6.047632 33 H 5.020116 5.724896 5.458177 2.661362 3.324781 34 H 4.733264 2.554621 4.516875 2.430448 1.967195 35 H 8.043481 2.575302 4.532297 6.079667 5.789927 36 H 3.746982 6.088136 2.200687 3.367801 3.649608 37 H 2.408076 9.152331 7.646376 5.196826 5.084856 38 H 4.369689 10.847930 8.782560 7.128848 7.032003 39 H 6.720463 12.832937 10.442858 9.405505 9.296115 40 H 7.132154 11.587643 8.224057 9.022469 8.980573 41 H 4.951443 9.314432 5.951527 6.585746 6.579304 42 H 4.902995 6.220454 2.308691 3.292780 4.060365 43 H 3.921851 6.655386 3.869758 2.494523 3.442248 6 7 8 9 10 6 N 0.000000 7 N 2.259940 0.000000 8 N 2.184256 1.350874 0.000000 9 N 7.962852 6.886226 6.024384 0.000000 10 N 15.519367 14.288403 13.511638 7.578437 0.000000 11 C 1.357196 1.317255 2.075694 7.946691 15.441792 12 C 1.318057 2.205239 1.343593 6.781520 14.309933 13 C 3.585165 2.426280 1.439505 4.679936 12.101565 14 C 4.257005 3.351551 2.455966 3.767132 11.336298 15 C 4.278009 3.200387 2.867503 4.624667 12.008022 16 C 4.178314 3.738237 3.462715 5.550983 12.850791 17 C 4.808512 4.307696 4.417586 6.587871 13.632372 18 C 5.504861 4.490895 4.892378 6.832245 13.612401 19 C 5.561205 4.037263 4.482712 6.138778 12.860002 20 C 4.955231 3.336952 3.475964 5.034756 12.075819 21 C 5.696189 4.550802 3.749247 2.371926 9.897675 22 C 6.694148 5.801255 4.843845 1.340381 8.875297 23 C 8.452670 7.946716 6.818575 2.297987 7.755797 24 C 8.845126 7.983299 7.002915 1.334016 6.837092 25 C 10.265951 9.285279 8.364564 2.432131 5.370080 26 C 11.270650 10.451320 9.446953 3.705198 4.826465 27 C 12.586394 11.668299 10.712382 4.844906 3.509780 28 C 12.979651 11.843405 11.009363 5.045206 2.586980 29 C 12.124532 10.833955 10.102263 4.206479 3.489097 30 C 10.755920 9.516390 8.753428 2.825235 4.810412 31 C 14.382806 13.192035 12.390509 6.441949 1.159009 32 H 2.145177 2.092537 3.114113 8.873285 16.324620 33 H 2.146547 3.226809 2.125772 6.594093 14.039348 34 H 4.033149 4.145389 3.618706 5.749412 13.069797 35 H 6.304300 5.377373 5.892161 7.758035 14.284181 36 H 6.183253 4.681170 4.144381 2.546043 9.692230 37 H 9.184403 8.850435 7.667511 3.330037 7.694688 38 H 11.125626 10.513953 9.418960 4.059069 5.628210 39 H 13.389108 12.572900 11.567029 5.803851 3.499913 40 H 12.613032 11.174213 10.551627 4.843678 3.462067 41 H 10.151404 8.767962 8.113108 2.465555 5.622074 42 H 4.202984 2.491273 2.046670 4.765857 11.951593 43 H 3.998437 3.233811 2.077417 4.621852 11.884877 11 12 13 14 15 11 C 0.000000 12 C 2.084514 0.000000 13 C 3.456605 2.511981 0.000000 14 C 4.249138 3.195279 1.545944 0.000000 15 C 3.999211 3.608783 2.542752 1.558398 0.000000 16 C 4.114869 3.746149 3.563355 2.555254 1.394404 17 C 4.530054 4.704940 4.689445 3.817460 2.384375 18 C 4.892677 5.462619 5.065402 4.343112 2.784975 19 C 4.772439 5.357890 4.411781 3.858903 2.432208 20 C 4.298054 4.476577 3.138076 2.578849 1.390167 21 C 5.595607 4.599008 2.498504 1.471011 2.419413 22 C 6.775594 5.501069 3.574270 2.558617 3.601265 23 C 8.793435 7.188962 5.626344 4.713702 5.821334 24 C 8.976549 7.609481 5.683932 4.777268 5.737652 25 C 10.334080 9.035489 7.004190 6.144030 7.008495 26 C 11.449135 10.007787 8.111908 7.271191 8.213910 27 C 12.709329 11.329400 9.348332 8.528971 9.406379 28 C 12.959324 11.760640 9.612949 8.812299 9.554973 29 C 11.991770 10.952376 8.704633 7.914621 8.547062 30 C 10.651859 9.581965 7.365557 6.544314 7.219803 31 C 14.330059 13.168764 10.985364 10.205685 10.907019 32 H 1.077260 3.124062 4.440304 5.199315 4.741936 33 H 3.141190 1.075948 2.838220 3.304140 4.011477 34 H 4.318738 3.541246 3.806251 2.784288 2.174678 35 H 5.654190 6.401900 6.135451 5.424427 3.866097 36 H 5.849990 5.194098 2.898332 2.184301 2.659507 37 H 9.630721 7.916071 6.534053 5.657272 6.782188 38 H 11.430487 9.845547 8.144612 7.312749 8.350998 39 H 13.580633 12.116020 10.221601 9.411882 10.335278 40 H 12.372525 11.486959 9.161307 8.409085 8.917053 41 H 9.938905 9.032909 6.739386 5.937586 6.485400 42 H 3.739423 3.330160 1.083088 2.177868 2.840895 43 H 4.116988 2.783683 1.087974 2.149020 3.472135 16 17 18 19 20 16 C 0.000000 17 C 1.382408 0.000000 18 C 2.427331 1.391529 0.000000 19 C 2.812862 2.399845 1.384960 0.000000 20 C 2.389349 2.707665 2.354583 1.366789 0.000000 21 C 3.536265 4.664649 4.965011 4.270892 2.992663 22 C 4.474972 5.643736 6.065065 5.482815 4.282422 23 C 6.411051 7.604280 8.203092 7.781069 6.642691 24 C 6.517875 7.601186 7.969702 7.379764 6.287153 25 C 7.817334 8.810940 9.061041 8.410165 7.398662 26 C 8.935616 9.968066 10.311969 9.729255 8.705687 27 C 10.156498 11.125342 11.379415 10.752752 9.788200 28 C 10.388613 11.253603 11.338273 10.619075 9.741356 29 C 9.450728 10.248893 10.218779 9.429504 8.598016 30 C 8.129318 8.985029 9.022158 8.251610 7.349843 31 C 11.745808 12.562375 12.586399 11.847382 11.023800 32 H 4.758728 4.892117 5.089028 5.044406 4.831374 33 H 4.073006 5.184516 6.099243 6.051211 5.081024 34 H 1.079063 2.126530 3.391419 3.890644 3.387887 35 H 3.383653 2.126324 1.086092 2.172411 3.360690 36 H 3.935085 4.842971 4.833767 3.899629 2.688429 37 H 7.268054 8.468275 9.145351 8.793432 7.668637 38 H 8.980046 10.082982 10.563576 10.067989 8.997493 39 H 11.035656 12.030034 12.344320 11.759252 10.781448 40 H 9.863687 10.562090 10.392450 9.539575 8.803763 41 H 7.464363 8.249198 8.172574 7.329648 6.471237 42 H 4.064512 5.007061 5.087110 4.179788 2.933757 43 H 4.409137 5.631879 6.103824 5.470178 4.165008 21 22 23 24 25 21 C 0.000000 22 C 1.378153 0.000000 23 C 3.778208 2.415216 0.000000 24 C 3.518500 2.219774 1.403039 0.000000 25 C 4.795107 3.599507 2.551025 1.467427 0.000000 26 C 6.006115 4.717202 3.012460 2.499543 1.397166 27 C 7.202835 5.972735 4.393974 3.765452 2.413624 28 C 7.397048 6.316649 5.203478 4.250410 2.783196 29 C 6.458778 5.539249 4.959307 3.745473 2.413707 30 C 5.095640 4.158482 3.787312 2.470271 1.397586 31 C 8.775876 7.729428 6.606296 5.678620 4.211429 32 H 6.507799 7.737844 9.814494 9.947637 11.282506 33 H 4.621916 5.280730 6.662104 7.259038 8.708422 34 H 3.860233 4.572836 6.212486 6.548855 7.911149 35 H 5.999626 7.058700 9.145031 8.879773 9.910380 36 H 1.080765 2.083521 4.442683 3.855636 4.913258 37 H 4.821236 3.474378 1.077506 2.232341 2.934256 38 H 6.183909 4.827166 2.704941 2.735494 2.159298 39 H 8.133432 6.857270 5.045352 4.638558 3.393566 40 H 6.940309 6.180373 5.901272 4.610499 3.394158 41 H 4.469907 3.772831 4.060073 2.659527 2.142441 42 H 2.691576 3.881406 6.073121 5.890849 7.086503 43 H 2.808283 3.533387 5.249457 5.446675 6.768541 26 27 28 29 30 26 C 0.000000 27 C 1.382698 0.000000 28 C 2.403121 1.397110 0.000000 29 C 2.785951 2.424085 1.398134 0.000000 30 C 2.412849 2.785167 2.402647 1.381638 0.000000 31 C 3.707924 2.444588 1.428233 2.446654 3.708180 32 H 12.431271 13.672757 13.870150 12.856518 11.532818 33 H 9.567804 10.919413 11.467670 10.768889 9.397502 34 H 8.914074 10.189472 10.561466 9.737414 8.397006 35 H 11.158279 12.180161 12.085321 10.948240 9.806177 36 H 6.233647 7.304753 7.294752 6.209208 4.912324 37 H 2.876510 4.206511 5.250376 5.291108 4.304950 38 H 1.080107 2.124592 3.375594 3.865964 3.398597 39 H 2.141355 1.079748 2.151144 3.401605 3.864898 40 H 3.865803 3.401342 2.151827 1.079871 2.141225 41 H 3.387590 3.864835 3.385466 2.139756 1.079738 42 H 8.276860 9.428204 9.545995 8.539543 7.254493 43 H 7.761672 9.017045 9.387407 8.590890 7.265657 31 32 33 34 35 31 C 0.000000 32 H 15.225272 0.000000 33 H 12.887760 4.152868 0.000000 34 H 11.945025 5.041404 3.620392 0.000000 35 H 13.290116 5.686373 7.060067 4.246817 0.000000 36 H 8.611381 6.663672 5.391103 4.494859 5.817571 37 H 6.580542 10.668875 7.284352 6.960867 10.071882 38 H 4.567154 12.446037 9.300973 8.830202 11.438799 39 H 2.664943 14.564714 11.640553 11.000616 13.146848 40 H 2.667376 13.184083 11.390694 10.250465 11.063160 41 H 4.583412 10.772309 8.958823 7.846739 8.942306 42 H 10.869454 4.579419 3.824050 4.534645 6.121850 43 H 10.763754 5.141970 2.774867 4.458842 7.180779 36 37 38 39 40 36 H 0.000000 37 H 5.517157 0.000000 38 H 6.582588 2.205743 0.000000 39 H 8.300785 4.647396 2.447010 0.000000 40 H 6.534714 6.312140 4.945784 4.291945 0.000000 41 H 4.109375 4.786870 4.288330 4.944579 2.472227 42 H 2.671076 7.042445 8.437161 10.352719 8.884403 43 H 3.359196 6.070206 7.704271 9.828823 9.129416 41 42 43 41 H 0.000000 42 H 6.527572 0.000000 43 H 6.763357 1.779281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3320226 0.0585955 0.0556954 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.0499950603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.0148605432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.028398 0.016234 -0.007365 Rot= 1.000000 -0.000327 0.000022 0.000932 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2287 1618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2763 96. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80599177 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000452810 -0.000798080 -0.000784899 2 9 0.000503506 0.000420143 0.000340797 3 9 -0.000070181 0.000010819 0.000760927 4 8 -0.000150479 -0.000959001 0.001029378 5 1 -0.000148306 0.000003431 0.000001841 6 7 0.000478126 0.000601365 0.000780043 7 7 0.000582369 -0.000660739 -0.000523852 8 7 -0.000894981 -0.000191790 0.001354297 9 7 0.000084423 0.000126738 0.000324292 10 7 0.000007164 -0.001068226 0.000347091 11 6 -0.000627570 0.000727663 -0.001229341 12 6 0.000054823 -0.000533712 -0.000321586 13 6 0.000491239 -0.000322499 0.000013050 14 6 0.000353550 0.001392379 -0.001302210 15 6 -0.000058985 -0.001107028 0.000176944 16 6 0.000010205 0.000113418 0.000238620 17 6 -0.000581511 -0.000738073 -0.000047163 18 6 -0.000140257 0.000937696 0.000054663 19 6 0.000093455 -0.001133518 -0.000019852 20 6 0.000007220 0.000865417 -0.000716199 21 6 -0.000258404 0.000055697 0.000670444 22 6 -0.000322029 0.000552774 0.000139854 23 6 -0.000262399 0.000127931 0.000150989 24 6 0.000313331 0.000182904 -0.000771639 25 6 0.000083727 -0.000331667 0.000002542 26 6 -0.000100043 0.000045267 0.000238127 27 6 0.000176384 -0.000188454 -0.000609179 28 6 -0.000062957 -0.001057163 0.000667667 29 6 0.000052605 0.000010829 -0.000223428 30 6 -0.000158611 0.000489449 0.000417182 31 6 0.000034209 0.002223954 -0.000884496 32 1 0.000074713 0.000052962 -0.000080253 33 1 -0.000026133 0.000072191 0.000018762 34 1 0.000058607 -0.000044783 -0.000273836 35 1 0.000102005 0.000045928 -0.000050378 36 1 -0.000021598 0.000181187 -0.000047526 37 1 -0.000030539 0.000061490 -0.000000552 38 1 0.000010271 -0.000058992 -0.000020693 39 1 0.000007472 -0.000047752 0.000005482 40 1 -0.000011027 0.000073016 0.000028823 41 1 0.000013851 -0.000039633 0.000028700 42 1 -0.000182823 -0.000069056 0.000142724 43 1 0.000062769 -0.000024485 -0.000026159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223954 RMS 0.000513070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449928 RMS 0.000343394 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -1.00D-04 DEPred=-1.78D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.8351D-01 4.3372D-01 Trust test= 5.65D-01 RLast= 1.45D-01 DXMaxT set to 1.84D-01 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00272 0.00895 0.01165 0.01202 0.01212 Eigenvalues --- 0.01382 0.01482 0.01601 0.01633 0.01715 Eigenvalues --- 0.01756 0.01841 0.01872 0.01968 0.02090 Eigenvalues --- 0.02111 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02217 0.02225 0.02225 0.02240 0.02255 Eigenvalues --- 0.02256 0.02259 0.02266 0.02285 0.02336 Eigenvalues --- 0.02357 0.02435 0.02498 0.02541 0.02563 Eigenvalues --- 0.02899 0.03767 0.04752 0.05516 0.06853 Eigenvalues --- 0.06894 0.08025 0.09220 0.11393 0.12665 Eigenvalues --- 0.15945 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16045 Eigenvalues --- 0.16173 0.17178 0.19176 0.22001 0.22050 Eigenvalues --- 0.22849 0.22978 0.23466 0.23536 0.23732 Eigenvalues --- 0.23778 0.23935 0.24525 0.24876 0.24946 Eigenvalues --- 0.24960 0.24992 0.24999 0.24999 0.26047 Eigenvalues --- 0.27284 0.27656 0.28123 0.28572 0.34128 Eigenvalues --- 0.34774 0.34914 0.35441 0.35497 0.35775 Eigenvalues --- 0.35866 0.35884 0.35941 0.35950 0.35983 Eigenvalues --- 0.36032 0.36294 0.36310 0.36388 0.37865 Eigenvalues --- 0.40105 0.41263 0.42146 0.42910 0.42965 Eigenvalues --- 0.43909 0.44354 0.44972 0.46074 0.46265 Eigenvalues --- 0.46578 0.47014 0.47280 0.47316 0.48705 Eigenvalues --- 0.48980 0.49360 0.52031 0.52217 0.52804 Eigenvalues --- 0.53806 0.54241 0.54609 0.56342 0.57289 Eigenvalues --- 0.59991 0.63598 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.13561287D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88942 0.11058 Iteration 1 RMS(Cart)= 0.01040603 RMS(Int)= 0.00026617 Iteration 2 RMS(Cart)= 0.00026657 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33537 0.00043 0.00001 0.00166 0.00166 3.33703 R2 3.16920 0.00021 0.00035 -0.00068 -0.00033 3.16887 R3 2.55058 -0.00072 -0.00020 -0.00018 -0.00038 2.55020 R4 2.60017 0.00039 -0.00084 0.00399 0.00315 2.60332 R5 1.82310 0.00014 -0.00015 0.00106 0.00092 1.82402 R6 2.65614 0.00091 0.00025 0.00077 0.00102 2.65716 R7 2.56473 -0.00003 0.00011 -0.00058 -0.00048 2.56425 R8 2.49077 0.00023 0.00001 0.00047 0.00048 2.49124 R9 2.55278 0.00080 0.00009 0.00098 0.00107 2.55385 R10 2.48925 -0.00014 -0.00007 0.00022 0.00015 2.48940 R11 2.53902 0.00017 -0.00001 0.00004 0.00003 2.53906 R12 2.72027 -0.00008 0.00006 -0.00050 -0.00044 2.71983 R13 2.53295 -0.00035 -0.00040 0.00122 0.00083 2.53378 R14 2.52092 -0.00068 0.00041 -0.00258 -0.00217 2.51875 R15 2.19021 -0.00009 0.00004 -0.00027 -0.00022 2.18999 R16 2.03573 0.00010 -0.00004 0.00050 0.00046 2.03619 R17 2.03325 -0.00005 -0.00008 0.00044 0.00036 2.03361 R18 2.92141 -0.00005 -0.00008 -0.00022 -0.00030 2.92112 R19 2.04674 -0.00009 -0.00009 0.00062 0.00054 2.04727 R20 2.05597 0.00003 -0.00010 0.00047 0.00038 2.05635 R21 2.94495 -0.00058 0.00111 -0.00655 -0.00543 2.93951 R22 2.77981 -0.00010 -0.00055 0.00307 0.00252 2.78232 R23 2.63504 -0.00002 -0.00018 0.00080 0.00062 2.63566 R24 2.62703 0.00025 0.00033 -0.00105 -0.00071 2.62632 R25 2.61237 0.00015 -0.00001 0.00040 0.00039 2.61276 R26 2.03913 0.00005 -0.00003 0.00037 0.00033 2.03947 R27 2.62961 0.00045 0.00048 -0.00130 -0.00083 2.62878 R28 2.61720 -0.00048 -0.00063 0.00182 0.00119 2.61838 R29 2.05242 -0.00001 -0.00009 0.00039 0.00030 2.05271 R30 2.58286 -0.00057 -0.00041 0.00093 0.00052 2.58338 R31 2.60433 -0.00100 0.00013 -0.00161 -0.00147 2.60286 R32 2.04235 0.00017 -0.00003 0.00018 0.00015 2.04250 R33 2.65136 0.00010 -0.00048 0.00200 0.00152 2.65288 R34 2.03619 -0.00005 -0.00007 0.00024 0.00017 2.03636 R35 2.77304 0.00000 0.00008 -0.00038 -0.00030 2.77274 R36 2.64026 -0.00009 0.00008 -0.00051 -0.00043 2.63983 R37 2.64106 0.00040 0.00011 0.00013 0.00024 2.64130 R38 2.61292 -0.00032 -0.00010 -0.00007 -0.00017 2.61275 R39 2.04111 0.00006 -0.00008 0.00052 0.00045 2.04155 R40 2.64016 0.00029 0.00012 -0.00011 0.00001 2.64016 R41 2.04043 0.00003 -0.00005 0.00033 0.00028 2.04071 R42 2.64209 -0.00002 0.00004 -0.00019 -0.00015 2.64194 R43 2.69897 -0.00010 -0.00012 0.00039 0.00027 2.69924 R44 2.61092 -0.00035 -0.00010 -0.00004 -0.00014 2.61077 R45 2.04066 0.00008 -0.00003 0.00034 0.00031 2.04097 R46 2.04041 -0.00004 -0.00007 0.00023 0.00016 2.04057 A1 1.55483 -0.00073 -0.00032 -0.00029 -0.00061 1.55422 A2 1.90914 -0.00006 0.00037 -0.00219 -0.00182 1.90732 A3 1.78655 0.00086 0.00003 0.00321 0.00324 1.78979 A4 1.78269 0.00090 0.00003 0.00374 0.00377 1.78646 A5 1.91735 -0.00062 0.00001 -0.00213 -0.00212 1.91523 A6 2.10787 -0.00014 -0.00010 0.00098 0.00088 2.10875 A7 2.25090 0.00078 0.00004 0.00164 0.00168 2.25259 A8 1.95824 -0.00055 -0.00039 0.00019 -0.00019 1.95805 A9 2.01303 -0.00095 -0.00004 -0.00419 -0.00423 2.00880 A10 2.14950 0.00048 0.00002 0.00205 0.00206 2.15157 A11 2.12065 0.00046 0.00001 0.00214 0.00215 2.12280 A12 1.92499 -0.00020 -0.00003 -0.00061 -0.00063 1.92436 A13 2.21912 0.00015 0.00012 0.00032 0.00044 2.21956 A14 2.13906 0.00004 -0.00009 0.00029 0.00020 2.13926 A15 1.93122 -0.00008 0.00003 -0.00068 -0.00066 1.93056 A16 1.87823 0.00002 -0.00001 0.00021 0.00020 1.87843 A17 1.91596 0.00012 0.00012 0.00083 0.00096 1.91691 A18 1.93092 -0.00023 -0.00001 -0.00202 -0.00203 1.92889 A19 1.88657 0.00016 0.00013 0.00025 0.00038 1.88695 A20 1.92123 -0.00000 -0.00026 0.00143 0.00116 1.92239 A21 1.83092 0.00015 -0.00007 0.00149 0.00141 1.83233 A22 1.95141 0.00036 0.00005 0.00024 0.00028 1.95169 A23 1.96318 -0.00043 -0.00045 -0.00008 -0.00054 1.96264 A24 1.91965 -0.00001 -0.00005 -0.00014 -0.00019 1.91946 A25 1.95119 0.00011 0.00045 -0.00200 -0.00155 1.94964 A26 1.84944 -0.00016 0.00008 0.00044 0.00052 1.84996 A27 2.08997 0.00094 -0.00049 0.00327 0.00277 2.09274 A28 2.12746 -0.00096 0.00019 -0.00237 -0.00219 2.12527 A29 2.06299 0.00003 0.00026 -0.00092 -0.00065 2.06234 A30 2.06534 -0.00017 0.00037 -0.00182 -0.00145 2.06389 A31 2.13944 0.00025 -0.00043 0.00217 0.00174 2.14119 A32 2.07706 -0.00009 0.00006 -0.00050 -0.00045 2.07662 A33 2.06186 0.00004 -0.00001 0.00029 0.00027 2.06213 A34 2.08904 -0.00012 0.00029 -0.00161 -0.00133 2.08771 A35 2.13107 0.00009 -0.00027 0.00153 0.00127 2.13233 A36 2.08769 -0.00030 -0.00085 0.00234 0.00150 2.08919 A37 2.05435 0.00021 0.00049 -0.00111 -0.00062 2.05372 A38 2.14010 0.00010 0.00035 -0.00106 -0.00071 2.13939 A39 2.05365 0.00046 0.00173 -0.00555 -0.00382 2.04984 A40 2.03573 -0.00029 0.00100 -0.00438 -0.00338 2.03235 A41 2.08533 0.00040 0.00033 -0.00018 0.00015 2.08548 A42 2.16102 -0.00009 -0.00135 0.00481 0.00346 2.16448 A43 2.22999 -0.00113 -0.00035 -0.00086 -0.00121 2.22879 A44 2.04053 0.00051 0.00041 -0.00029 0.00011 2.04064 A45 2.01260 0.00063 -0.00006 0.00115 0.00109 2.01369 A46 1.96691 0.00076 0.00046 -0.00033 0.00014 1.96705 A47 2.19445 -0.00093 -0.00045 0.00047 0.00002 2.19446 A48 2.12049 0.00017 -0.00004 -0.00007 -0.00012 2.12037 A49 1.95213 0.00017 0.00009 0.00003 0.00012 1.95225 A50 2.10022 -0.00004 -0.00027 0.00128 0.00100 2.10122 A51 2.23080 -0.00013 0.00018 -0.00132 -0.00114 2.22966 A52 1.99262 0.00035 0.00015 0.00037 0.00052 1.99314 A53 2.10171 -0.00020 -0.00020 0.00029 0.00009 2.10180 A54 2.18881 -0.00015 0.00005 -0.00064 -0.00059 2.18822 A55 2.12052 -0.00006 -0.00019 0.00059 0.00040 2.12092 A56 2.07892 0.00005 0.00015 -0.00044 -0.00029 2.07864 A57 2.08374 0.00001 0.00004 -0.00015 -0.00011 2.08363 A58 2.10332 -0.00009 -0.00003 -0.00008 -0.00011 2.10322 A59 2.10775 0.00003 0.00004 -0.00018 -0.00014 2.10761 A60 2.07209 0.00006 -0.00001 0.00026 0.00025 2.07234 A61 2.08826 0.00010 -0.00006 0.00059 0.00052 2.08879 A62 2.10010 -0.00009 -0.00009 0.00013 0.00004 2.10014 A63 2.09482 -0.00002 0.00015 -0.00072 -0.00057 2.09426 A64 2.09917 -0.00001 0.00014 -0.00074 -0.00060 2.09857 A65 2.09117 0.00050 -0.00001 0.00113 0.00112 2.09229 A66 2.09284 -0.00049 -0.00013 -0.00039 -0.00051 2.09233 A67 2.08762 -0.00006 -0.00012 0.00043 0.00031 2.08793 A68 2.09426 0.00001 0.00016 -0.00077 -0.00061 2.09365 A69 2.10130 0.00005 -0.00004 0.00034 0.00030 2.10160 A70 2.10425 0.00005 0.00004 -0.00005 -0.00002 2.10423 A71 2.07990 -0.00004 0.00008 -0.00060 -0.00052 2.07938 A72 2.09904 -0.00001 -0.00012 0.00065 0.00054 2.09958 A73 3.17020 -0.00245 -0.00388 -0.05824 -0.06211 3.10809 A74 3.14206 -0.00005 -0.00012 -0.00076 -0.00088 3.14118 D1 -0.00833 0.00015 0.00096 -0.00279 -0.00183 -0.01016 D2 3.07800 0.00010 0.00041 -0.00144 -0.00104 3.07696 D3 0.00473 -0.00015 -0.00103 0.00344 0.00240 0.00713 D4 3.13770 -0.00005 -0.00050 0.00173 0.00122 3.13893 D5 -2.86321 -0.00010 -0.00165 0.01059 0.00895 -2.85426 D6 -0.78321 0.00017 -0.00172 0.01145 0.00973 -0.77348 D7 1.29534 -0.00008 -0.00189 0.01212 0.01023 1.30556 D8 -0.00134 0.00034 0.00084 0.00192 0.00275 0.00142 D9 3.13822 -0.00006 -0.00017 -0.00110 -0.00128 3.13694 D10 -0.00929 -0.00019 -0.00048 -0.00071 -0.00120 -0.01049 D11 3.13513 -0.00011 0.00010 -0.00242 -0.00232 3.13280 D12 -0.01618 0.00020 0.00046 0.00164 0.00210 -0.01407 D13 -3.04130 0.00001 0.00084 -0.00256 -0.00171 -3.04301 D14 0.01090 -0.00034 -0.00082 -0.00224 -0.00305 0.00785 D15 -3.12869 0.00006 0.00017 0.00073 0.00091 -3.12778 D16 0.01684 -0.00001 0.00002 -0.00064 -0.00061 0.01623 D17 -3.12743 -0.00009 -0.00052 0.00098 0.00045 -3.12697 D18 3.02966 0.00010 -0.00041 0.00392 0.00350 3.03316 D19 -0.11461 0.00002 -0.00096 0.00553 0.00457 -0.11004 D20 1.76038 -0.00017 -0.00069 0.00177 0.00109 1.76147 D21 -0.35116 0.00014 -0.00069 0.00452 0.00383 -0.34733 D22 -2.44200 0.00006 -0.00044 0.00219 0.00176 -2.44025 D23 -1.24017 -0.00027 -0.00022 -0.00302 -0.00324 -1.24342 D24 2.93148 0.00004 -0.00022 -0.00028 -0.00050 2.93098 D25 0.84063 -0.00004 0.00004 -0.00261 -0.00257 0.83806 D26 0.00971 -0.00011 -0.00061 0.00130 0.00069 0.01040 D27 -3.07928 -0.00002 -0.00007 0.00000 -0.00007 -3.07934 D28 -0.00616 -0.00000 -0.00019 0.00137 0.00118 -0.00498 D29 -3.13791 0.00003 0.00013 -0.00072 -0.00059 -3.13850 D30 1.19253 0.00055 0.00470 0.00076 0.00546 1.19799 D31 -0.90866 0.00004 0.00471 -0.00031 0.00440 -0.90425 D32 -2.95820 0.00018 0.00436 0.00048 0.00483 -2.95336 D33 -3.01067 0.00038 0.00470 -0.00071 0.00399 -3.00668 D34 1.17133 -0.00012 0.00471 -0.00177 0.00294 1.17427 D35 -0.87821 0.00002 0.00436 -0.00099 0.00337 -0.87484 D36 -0.90593 0.00035 0.00445 -0.00001 0.00444 -0.90149 D37 -3.00711 -0.00016 0.00446 -0.00108 0.00338 -3.00373 D38 1.22653 -0.00002 0.00411 -0.00029 0.00381 1.23034 D39 -0.04664 -0.00053 0.00105 -0.00440 -0.00335 -0.04999 D40 -3.10682 -0.00057 0.00163 -0.00404 -0.00241 -3.10922 D41 1.98011 -0.00014 0.00096 -0.00251 -0.00155 1.97856 D42 -1.08007 -0.00018 0.00154 -0.00215 -0.00061 -1.08068 D43 -2.19127 -0.00011 0.00153 -0.00473 -0.00320 -2.19448 D44 1.03173 -0.00015 0.00211 -0.00437 -0.00226 1.02947 D45 0.09664 -0.00008 -0.00014 0.00118 0.00104 0.09768 D46 -3.03178 -0.00007 -0.00037 0.00128 0.00092 -3.03086 D47 -1.95809 -0.00005 -0.00005 0.00070 0.00065 -1.95745 D48 1.19668 -0.00004 -0.00027 0.00080 0.00053 1.19720 D49 2.23380 0.00000 -0.00030 0.00171 0.00142 2.23522 D50 -0.89461 0.00001 -0.00052 0.00182 0.00129 -0.89332 D51 -3.08887 0.00003 0.00007 0.00021 0.00029 -3.08858 D52 -0.00344 -0.00012 0.00010 -0.00291 -0.00282 -0.00625 D53 -0.02570 0.00002 -0.00049 -0.00022 -0.00070 -0.02640 D54 3.05973 -0.00013 -0.00046 -0.00334 -0.00380 3.05593 D55 0.04896 -0.00041 0.00037 -0.00792 -0.00754 0.04142 D56 3.13977 0.00004 0.00015 -0.00230 -0.00215 3.13762 D57 -3.01243 -0.00050 0.00098 -0.00775 -0.00677 -3.01920 D58 0.07839 -0.00004 0.00075 -0.00214 -0.00138 0.07700 D59 3.13813 -0.00014 -0.00071 -0.00079 -0.00151 3.13662 D60 -0.05674 0.00003 -0.00036 0.00372 0.00336 -0.05338 D61 0.05065 -0.00002 -0.00072 0.00212 0.00140 0.05205 D62 3.13896 0.00016 -0.00037 0.00664 0.00627 -3.13795 D63 -3.10451 0.00012 0.00121 0.00008 0.00128 -3.10323 D64 0.08497 0.00006 0.00123 -0.00376 -0.00253 0.08244 D65 0.09117 -0.00007 0.00086 -0.00456 -0.00371 0.08746 D66 -3.00253 -0.00013 0.00088 -0.00840 -0.00752 -3.01006 D67 -0.03939 0.00005 -0.00056 0.00205 0.00149 -0.03790 D68 3.05186 0.00011 -0.00058 0.00609 0.00550 3.05737 D69 3.04448 0.00046 -0.00044 0.00689 0.00646 3.05094 D70 -0.04497 0.00001 -0.00023 0.00124 0.00101 -0.04396 D71 0.09637 -0.00007 0.00020 -0.00342 -0.00322 0.09316 D72 -3.10501 -0.00011 -0.00039 -0.00197 -0.00236 -3.10737 D73 -3.05822 -0.00008 0.00043 -0.00353 -0.00310 -3.06132 D74 0.02358 -0.00012 -0.00016 -0.00208 -0.00224 0.02134 D75 -0.00032 0.00012 0.00094 -0.00355 -0.00261 -0.00293 D76 3.13086 0.00009 0.00060 -0.00133 -0.00073 3.13013 D77 -3.13250 0.00001 0.00036 -0.00170 -0.00134 -3.13384 D78 -0.00132 -0.00001 0.00002 0.00052 0.00054 -0.00078 D79 -3.06439 -0.00004 0.00031 -0.00256 -0.00225 -3.06663 D80 0.07768 -0.00004 0.00033 -0.00273 -0.00240 0.07529 D81 0.08822 -0.00002 0.00067 -0.00491 -0.00424 0.08398 D82 -3.05290 -0.00001 0.00069 -0.00508 -0.00439 -3.05729 D83 -3.13848 -0.00000 -0.00002 -0.00008 -0.00010 -3.13859 D84 0.00916 0.00000 -0.00001 0.00001 -0.00001 0.00916 D85 0.00263 -0.00001 -0.00004 0.00009 0.00005 0.00268 D86 -3.13291 -0.00000 -0.00003 0.00017 0.00015 -3.13277 D87 3.13872 -0.00000 0.00004 0.00002 0.00005 3.13878 D88 -0.00102 -0.00001 0.00001 -0.00017 -0.00016 -0.00118 D89 -0.00240 0.00000 0.00005 -0.00015 -0.00009 -0.00250 D90 3.14104 -0.00000 0.00003 -0.00033 -0.00031 3.14074 D91 -0.00096 0.00000 -0.00001 0.00004 0.00003 -0.00093 D92 -3.14074 0.00000 0.00000 0.00010 0.00010 -3.14064 D93 3.13470 0.00000 -0.00002 -0.00005 -0.00007 3.13464 D94 -0.00508 0.00000 -0.00001 0.00001 0.00000 -0.00507 D95 -0.00097 0.00000 0.00004 -0.00010 -0.00007 -0.00103 D96 3.14130 0.00000 0.00002 -0.00002 -0.00001 3.14129 D97 3.13882 0.00000 0.00003 -0.00016 -0.00013 3.13869 D98 -0.00210 -0.00000 0.00001 -0.00008 -0.00007 -0.00218 D99 0.00119 -0.00000 -0.00002 0.00004 0.00002 0.00121 D100 -3.14140 -0.00000 -0.00003 0.00016 0.00014 -3.14127 D101 -3.14107 -0.00000 -0.00000 -0.00003 -0.00004 -3.14111 D102 -0.00048 0.00000 -0.00001 0.00008 0.00008 -0.00040 D103 0.00051 0.00000 -0.00002 0.00008 0.00006 0.00057 D104 3.14023 0.00001 0.00000 0.00027 0.00027 3.14050 D105 -3.14008 -0.00000 -0.00002 -0.00004 -0.00006 -3.14014 D106 -0.00036 0.00000 0.00001 0.00015 0.00016 -0.00020 Item Value Threshold Converged? Maximum Force 0.002450 0.000002 NO RMS Force 0.000343 0.000001 NO Maximum Displacement 0.103161 0.000006 NO RMS Displacement 0.010415 0.000004 NO Predicted change in Energy=-1.073239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235120 5.340163 7.762146 2 9 0 -0.239303 7.388771 1.455761 3 9 0 3.025879 10.092385 4.843319 4 8 0 2.767791 5.897300 5.075830 5 1 0 1.823938 5.705585 5.012146 6 7 0 4.886253 6.208053 1.530315 7 7 0 4.826475 8.220715 2.549435 8 7 0 4.711158 7.224554 3.455387 9 7 0 1.905890 7.713877 8.762609 10 7 0 -0.150184 9.143426 15.925998 11 6 0 4.934146 7.559265 1.415299 12 6 0 4.736920 6.036259 2.828824 13 6 0 4.447357 7.514145 4.840325 14 6 0 2.953884 7.287940 5.168702 15 6 0 2.063627 8.059606 4.153014 16 6 0 1.260915 7.354854 3.256211 17 6 0 0.532166 8.073029 2.326279 18 6 0 0.528873 9.463898 2.301684 19 6 0 1.354434 10.167737 3.163610 20 6 0 2.111815 9.444118 4.042027 21 6 0 2.602760 7.814686 6.498004 22 6 0 2.239655 7.100160 7.618166 23 6 0 1.797389 5.500951 9.372897 24 6 0 1.660985 6.847557 9.745484 25 6 0 1.275377 7.325333 11.078118 26 6 0 1.099569 6.443759 12.147397 27 6 0 0.732482 6.916529 13.393726 28 6 0 0.537331 8.286819 13.583853 29 6 0 0.713140 9.177258 12.520479 30 6 0 1.079827 8.694648 11.278971 31 6 0 0.157685 8.779870 14.869555 32 1 0 5.056636 8.068469 0.473640 33 1 0 4.646394 5.101854 3.354912 34 1 0 1.228824 6.276514 3.226041 35 1 0 -0.163662 9.954777 1.623914 36 1 0 2.617438 8.888717 6.618294 37 1 0 1.646283 4.628101 9.986506 38 1 0 1.252789 5.382064 12.019056 39 1 0 0.598209 6.232575 14.218563 40 1 0 0.561370 10.235697 12.672627 41 1 0 1.217568 9.372641 10.449892 42 1 0 4.723004 8.546715 5.017840 43 1 0 5.036790 6.854631 5.474146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077432 0.000000 3 F 5.632802 5.426462 0.000000 4 O 2.794715 4.936800 4.209443 0.000000 5 H 2.804479 4.442742 4.551613 0.965230 0.000000 6 N 6.827697 5.260321 5.433693 4.141874 4.664053 7 N 6.495002 5.248843 3.465140 4.002388 4.626668 8 N 5.313178 5.341585 3.604299 2.857291 3.614803 9 N 2.596890 7.622177 4.719376 4.199425 4.255106 10 N 9.316811 14.576506 11.567786 11.695215 11.611549 11 C 7.245110 5.176415 4.670064 4.566695 5.103610 12 C 5.575052 5.336420 4.841281 2.990955 3.655366 13 C 4.261130 5.782367 2.944134 2.343201 3.191040 14 C 3.322108 4.898218 2.824176 1.406107 1.950676 15 C 4.522235 3.609526 2.352581 2.454182 2.517335 16 C 5.031054 2.343805 3.623270 2.775997 2.473943 17 C 6.318010 1.349509 4.078221 4.158347 3.806225 18 C 7.052170 2.368931 3.618002 5.042743 4.811311 19 C 6.725147 3.630344 2.370828 4.887821 4.852662 20 C 5.540481 4.054748 1.377617 3.752196 3.873066 21 C 2.802940 5.803700 2.846915 2.392944 2.694929 22 C 1.765882 6.648591 4.155879 2.861691 2.984795 23 C 1.676896 8.390055 6.565633 4.423071 4.365630 24 C 2.556462 8.521943 6.035152 4.892206 4.871872 25 C 3.982170 9.741049 7.042269 6.347759 6.302421 26 C 4.662385 10.816502 8.388844 7.286196 7.209814 27 C 6.038009 11.986759 9.405063 8.623730 8.538650 28 C 6.742221 12.186069 9.265521 9.114342 9.043909 29 C 6.299322 11.248725 8.070007 8.390621 8.346344 30 C 4.995531 9.997043 6.867198 7.010944 6.982929 31 C 8.164716 13.491576 10.510691 10.537500 10.459261 32 H 8.278098 5.428952 5.226308 5.579689 6.052404 33 H 5.029387 5.718985 5.454064 2.668977 3.328238 34 H 4.739792 2.554683 4.517285 2.435968 1.967306 35 H 8.045290 2.572622 4.533947 6.080482 5.786735 36 H 3.747906 6.087902 2.183157 3.369032 3.652627 37 H 2.408639 9.162442 7.629813 5.194553 5.092817 38 H 4.368983 10.855248 8.764826 7.125243 7.037589 39 H 6.720209 12.842404 10.425302 9.402610 9.302594 40 H 7.133058 11.600179 8.209288 9.022268 8.988824 41 H 4.951795 9.324838 5.934786 6.584963 6.586659 42 H 4.899261 6.217212 2.302127 3.293269 4.059143 43 H 3.921468 6.653561 3.863257 2.494693 3.443279 6 7 8 9 10 6 N 0.000000 7 N 2.256765 0.000000 8 N 2.183995 1.351438 0.000000 9 N 7.965937 6.884057 6.022920 0.000000 10 N 15.531188 14.302131 13.521495 7.588490 0.000000 11 C 1.356944 1.317336 2.079355 7.948409 15.457049 12 C 1.318309 2.204071 1.343611 6.785200 14.320413 13 C 3.585341 2.427169 1.439273 4.677955 12.111320 14 C 4.258881 3.352197 2.455092 3.767742 11.348898 15 C 4.274812 3.198554 2.862414 4.625233 12.028249 16 C 4.175757 3.736638 3.458443 5.555656 12.872983 17 C 4.803100 4.302639 4.411209 6.591088 13.658832 18 C 5.493842 4.480654 4.882335 6.833908 13.644989 19 C 5.551621 4.027800 4.473819 6.137941 12.891533 20 C 4.947557 3.330754 3.468024 5.031902 12.101067 21 C 5.698556 4.549831 3.748481 2.371546 9.911172 22 C 6.697930 5.799941 4.842781 1.340820 8.882923 23 C 8.458556 7.945572 6.817461 2.298101 7.746212 24 C 8.848746 7.980539 7.000785 1.332865 6.837405 25 C 10.268752 9.281726 8.361864 2.431068 5.370254 26 C 11.274616 10.448362 9.444800 3.704071 4.809148 27 C 12.589531 11.664490 10.709590 4.843542 3.485767 28 C 12.981609 11.838898 11.006137 5.044364 2.586908 29 C 12.124964 10.828491 10.098173 4.205440 3.513407 30 C 10.756780 9.511403 8.749640 2.824246 4.827959 31 C 14.384329 13.186948 12.386942 6.441067 1.158891 32 H 2.146332 2.094057 3.118070 8.874680 16.341415 33 H 2.147175 3.226223 2.126063 6.601228 14.048973 34 H 4.031992 4.144973 3.616355 5.760036 13.092355 35 H 6.288747 5.363303 5.879819 7.763095 14.325085 36 H 6.182314 4.677786 4.142110 2.546495 9.713803 37 H 9.192432 8.850453 7.667498 3.329765 7.674179 38 H 11.130948 10.512035 9.417616 4.058120 5.601819 39 H 13.393266 12.569785 11.564875 5.802734 3.456657 40 H 12.612599 11.168271 10.547285 4.843093 3.504823 41 H 10.150504 8.761756 8.108178 2.464185 5.648984 42 H 4.202239 2.491988 2.046828 4.759522 11.962104 43 H 3.999316 3.234865 2.078044 4.621129 11.890521 11 12 13 14 15 11 C 0.000000 12 C 2.087223 0.000000 13 C 3.459740 2.512793 0.000000 14 C 4.252421 3.197022 1.545788 0.000000 15 C 3.998162 3.604706 2.540097 1.555523 0.000000 16 C 4.113802 3.742187 3.562051 2.555044 1.394732 17 C 4.524518 4.699036 4.686309 3.815816 2.383802 18 C 4.880546 5.452911 5.059718 4.339961 2.784766 19 C 4.761833 5.349991 4.406710 3.856406 2.434356 20 C 4.291611 4.469512 3.133182 2.574409 1.389789 21 C 5.597721 4.602208 2.498151 1.472342 2.418601 22 C 6.778394 5.505090 3.572357 2.558371 3.599834 23 C 8.797685 7.193906 5.623121 4.712331 5.819346 24 C 8.978423 7.613130 5.680562 4.776238 5.736454 25 C 10.334959 9.038519 7.000512 6.143287 7.008392 26 C 11.451038 10.011602 8.108435 7.270028 8.212828 27 C 12.710225 11.332588 9.344416 8.527813 9.405814 28 C 12.958975 11.763172 9.609090 8.812052 9.556251 29 C 11.989988 10.953760 8.700292 7.914486 8.549119 30 C 10.650676 9.583649 7.361386 6.544181 7.221524 31 C 14.329042 13.171028 10.981293 10.205446 10.908512 32 H 1.077503 3.127137 4.443695 5.203306 4.742992 33 H 3.143846 1.076139 2.839932 3.306568 4.006987 34 H 4.318987 3.538677 3.807439 2.787964 2.176141 35 H 5.636456 6.389232 6.128904 5.421866 3.866371 36 H 5.848566 5.195074 2.898141 2.185635 2.659274 37 H 9.636771 7.922584 6.531343 5.656483 6.780784 38 H 11.433820 9.850253 8.141573 7.311185 8.348731 39 H 13.582490 12.119968 10.218107 9.410791 10.334446 40 H 12.369797 11.487861 9.157111 8.409654 8.920536 41 H 9.936053 9.033159 6.734448 5.937318 6.487723 42 H 3.741382 3.330821 1.083371 2.176479 2.838572 43 H 4.120835 2.785207 1.088173 2.149314 3.469446 16 17 18 19 20 16 C 0.000000 17 C 1.382614 0.000000 18 C 2.427976 1.391090 0.000000 19 C 2.815960 2.401052 1.385589 0.000000 20 C 2.388842 2.705359 2.352635 1.367065 0.000000 21 C 3.538533 4.664481 4.962863 4.267710 2.987959 22 C 4.477662 5.645003 6.064570 5.480576 4.277763 23 C 6.413939 7.607312 8.204641 7.780125 6.638193 24 C 6.521355 7.603986 7.971014 7.378254 6.282897 25 C 7.821976 8.815106 9.064023 8.409812 7.395637 26 C 8.939202 9.971501 10.314310 9.728381 8.701944 27 C 10.160738 11.129510 11.382616 10.752323 9.784966 28 C 10.394823 11.259605 11.343409 10.620121 9.739856 29 C 9.457689 10.255427 10.224475 9.430976 8.597189 30 C 8.135879 8.990942 9.027013 8.252544 7.348474 31 C 11.752342 12.568755 12.591943 11.848524 11.022486 32 H 4.760194 4.889082 5.078346 5.034795 4.826775 33 H 4.067827 5.178111 6.090212 6.044564 5.074590 34 H 1.079239 2.126586 3.391723 3.893750 3.388100 35 H 3.384288 2.125669 1.086250 2.172701 3.359440 36 H 3.936559 4.840981 4.829705 3.894343 2.683519 37 H 7.271902 8.472771 9.148225 8.793443 7.664696 38 H 8.982173 10.085163 10.564693 10.066375 8.992842 39 H 11.039559 12.034037 12.347399 11.758799 10.778075 40 H 9.872057 10.570000 10.399672 9.542273 8.804416 41 H 7.471439 8.255413 8.177770 7.330813 6.470357 42 H 4.063242 5.003199 5.080301 4.172906 2.928455 43 H 4.407573 5.628960 6.098697 5.465802 4.160756 21 22 23 24 25 21 C 0.000000 22 C 1.377373 0.000000 23 C 3.777169 2.414984 0.000000 24 C 3.516874 2.219042 1.403843 0.000000 25 C 4.793627 3.598861 2.551204 1.467269 0.000000 26 C 6.004554 4.716417 3.012257 2.499486 1.396939 27 C 7.201085 5.971799 4.393741 3.765176 2.413276 28 C 7.395821 6.316288 5.203937 4.250548 2.783501 29 C 6.457359 5.538705 4.959648 3.745199 2.413741 30 C 5.094242 4.158014 3.787838 2.470035 1.397714 31 C 8.774556 7.729079 6.607056 5.678895 4.211877 32 H 6.509905 7.740624 9.818941 9.949279 11.282957 33 H 4.627625 5.287812 6.670251 7.266329 8.715246 34 H 3.867740 4.581586 6.221624 6.558657 7.921950 35 H 5.999152 7.060865 9.150356 8.885046 9.918002 36 H 1.080846 2.083603 4.442666 3.854926 4.912772 37 H 4.820666 3.474507 1.077597 2.232553 2.933300 38 H 6.182401 4.826343 2.704234 2.735585 2.159206 39 H 8.131933 6.856551 5.045175 4.638549 3.393387 40 H 6.939347 6.180275 5.902015 4.610511 3.394479 41 H 4.468043 3.771936 4.060308 2.658733 2.142307 42 H 2.687413 3.875725 6.066500 5.883342 7.078480 43 H 2.809714 3.532856 5.246563 5.444303 6.765670 26 27 28 29 30 26 C 0.000000 27 C 1.382607 0.000000 28 C 2.403412 1.397114 0.000000 29 C 2.785774 2.423599 1.398054 0.000000 30 C 2.412687 2.784699 2.402730 1.381562 0.000000 31 C 3.708733 2.445506 1.428376 2.446345 3.708086 32 H 12.432806 13.673108 13.869011 12.853859 11.530927 33 H 9.575409 10.926552 11.474303 10.774368 9.403152 34 H 8.923860 10.199892 10.573730 9.750222 8.409474 35 H 11.165424 12.188622 12.096017 10.959400 9.816023 36 H 6.233196 7.304045 7.294392 6.208494 4.911601 37 H 2.874885 4.204888 5.249467 5.290237 4.304433 38 H 1.080344 2.124858 3.376103 3.866025 3.398655 39 H 2.141422 1.079897 2.150926 3.401156 3.864578 40 H 3.865788 3.400903 2.151520 1.080035 2.141473 41 H 3.387300 3.864448 3.385771 2.140082 1.079824 42 H 8.269359 9.420045 9.537505 8.530311 7.245439 43 H 7.759047 9.013914 9.384224 8.587163 7.262177 31 32 33 34 35 31 C 0.000000 32 H 15.223277 0.000000 33 H 12.894312 4.155819 0.000000 34 H 11.957656 5.043705 3.616104 0.000000 35 H 13.301529 5.668579 7.048676 4.246816 0.000000 36 H 8.610781 6.661776 5.395057 4.501025 5.815052 37 H 6.580067 10.675263 7.294048 6.971042 10.078805 38 H 4.568335 12.449202 9.309267 8.838423 11.444431 39 H 2.665814 14.566090 11.648401 11.010683 13.155243 40 H 2.666249 13.180272 11.395769 10.264434 11.076039 41 H 4.583464 10.768700 8.962991 7.859399 8.952350 42 H 10.860607 4.581460 3.825998 4.535818 6.113990 43 H 10.760386 5.145761 2.777730 4.459686 7.174948 36 37 38 39 40 36 H 0.000000 37 H 5.517322 0.000000 38 H 6.582333 2.203306 0.000000 39 H 8.300390 4.645762 2.447382 0.000000 40 H 6.534273 6.311689 4.946005 4.291417 0.000000 41 H 4.107915 4.786354 4.288149 4.944341 2.473057 42 H 2.666801 7.036291 8.430566 10.345168 8.875113 43 H 3.361524 6.067484 7.702140 9.826128 9.125740 41 42 43 41 H 0.000000 42 H 6.517472 0.000000 43 H 6.759060 1.780401 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3334132 0.0585384 0.0556749 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.4970531628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.4618998159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001297 0.000788 -0.002144 Rot= 1.000000 -0.000131 -0.000028 -0.000094 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2834. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2086 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2834. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3047 2899. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80600083 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000559341 -0.000425772 -0.000498037 2 9 0.000294288 0.000132240 0.000282380 3 9 -0.000331403 0.000210191 -0.000069067 4 8 -0.000522901 -0.000724462 0.000926463 5 1 0.000318138 -0.000006975 0.000063493 6 7 0.000159944 -0.000585809 0.000229269 7 7 0.000254201 0.000685457 0.000083043 8 7 -0.000294214 0.000069406 -0.000360164 9 7 0.000185552 0.000237048 -0.000348342 10 7 -0.000065058 0.001322134 -0.000270767 11 6 -0.000358791 -0.000117604 0.000863943 12 6 0.000045465 -0.000271161 -0.000768854 13 6 0.000414923 -0.000140841 0.000099878 14 6 0.000356365 0.001023288 -0.000448057 15 6 -0.000650381 -0.000883966 -0.000508508 16 6 0.000133087 0.000300981 0.000184628 17 6 -0.000256883 -0.000829415 -0.000182916 18 6 0.000058432 0.001308471 0.000005626 19 6 0.000147054 -0.001307923 0.000111535 20 6 0.000026917 0.001374492 -0.000073772 21 6 -0.000138631 -0.000298532 0.000220148 22 6 -0.000432795 0.000341506 0.000295886 23 6 -0.000454651 0.000309098 0.000064564 24 6 0.000418877 -0.000419397 -0.000212221 25 6 0.000040489 0.000007416 0.000018170 26 6 -0.000082175 -0.000059135 0.000254964 27 6 0.000001596 -0.000424383 0.000218498 28 6 -0.000040710 0.001710392 -0.000498095 29 6 0.000114853 -0.000120570 -0.000405807 30 6 -0.000100148 0.000492398 0.000166793 31 6 0.000135269 -0.002846358 0.000634207 32 1 -0.000018038 -0.000036339 0.000164677 33 1 0.000057534 0.000144137 -0.000117723 34 1 0.000043610 0.000034951 -0.000081320 35 1 0.000046068 -0.000011326 0.000092092 36 1 -0.000013467 -0.000045958 0.000021844 37 1 -0.000027871 0.000057906 -0.000116286 38 1 -0.000055162 0.000111240 0.000095089 39 1 0.000020830 -0.000005932 -0.000074659 40 1 0.000025957 -0.000021361 -0.000068401 41 1 -0.000012671 -0.000056477 0.000088327 42 1 -0.000048392 -0.000320757 0.000082473 43 1 0.000045552 0.000087701 -0.000164997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846358 RMS 0.000490052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002934150 RMS 0.000326000 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 DE= -9.06D-06 DEPred=-1.07D-04 R= 8.44D-02 Trust test= 8.44D-02 RLast= 7.14D-02 DXMaxT set to 9.18D-02 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00305 0.00915 0.01106 0.01205 0.01218 Eigenvalues --- 0.01296 0.01471 0.01629 0.01666 0.01716 Eigenvalues --- 0.01785 0.01841 0.01872 0.02003 0.02074 Eigenvalues --- 0.02095 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02194 0.02225 0.02225 0.02250 0.02255 Eigenvalues --- 0.02256 0.02259 0.02281 0.02298 0.02343 Eigenvalues --- 0.02359 0.02497 0.02516 0.02549 0.02629 Eigenvalues --- 0.03228 0.04560 0.05496 0.06227 0.06896 Eigenvalues --- 0.07389 0.08005 0.09202 0.11526 0.12684 Eigenvalues --- 0.15690 0.15986 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16016 0.16035 Eigenvalues --- 0.16184 0.17182 0.19030 0.21828 0.22060 Eigenvalues --- 0.22220 0.22987 0.23456 0.23492 0.23600 Eigenvalues --- 0.23780 0.23944 0.24361 0.24885 0.24926 Eigenvalues --- 0.24964 0.24995 0.24999 0.25621 0.25790 Eigenvalues --- 0.27363 0.27695 0.28147 0.29247 0.33869 Eigenvalues --- 0.34710 0.34878 0.35439 0.35530 0.35770 Eigenvalues --- 0.35832 0.35881 0.35912 0.35946 0.35981 Eigenvalues --- 0.36030 0.36301 0.36321 0.36424 0.37459 Eigenvalues --- 0.40098 0.41268 0.42149 0.42912 0.42997 Eigenvalues --- 0.43770 0.43953 0.44779 0.46090 0.46177 Eigenvalues --- 0.46593 0.47019 0.47289 0.47317 0.48707 Eigenvalues --- 0.49002 0.50348 0.51905 0.52212 0.53198 Eigenvalues --- 0.53757 0.54251 0.54857 0.56564 0.57141 Eigenvalues --- 0.60011 0.64043 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.63582895D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63194 0.24938 0.11868 Iteration 1 RMS(Cart)= 0.01306110 RMS(Int)= 0.00011388 Iteration 2 RMS(Cart)= 0.00013635 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33703 0.00013 -0.00060 0.00170 0.00110 3.33813 R2 3.16887 0.00009 0.00050 0.00022 0.00072 3.16960 R3 2.55020 -0.00042 -0.00008 -0.00074 -0.00082 2.54939 R4 2.60332 -0.00016 -0.00206 0.00204 -0.00002 2.60330 R5 1.82402 -0.00032 -0.00049 0.00061 0.00011 1.82413 R6 2.65716 0.00069 -0.00011 0.00152 0.00141 2.65857 R7 2.56425 0.00026 0.00029 -0.00022 0.00007 2.56432 R8 2.49124 -0.00074 -0.00016 -0.00008 -0.00024 2.49100 R9 2.55385 -0.00025 -0.00030 0.00072 0.00043 2.55427 R10 2.48940 -0.00026 -0.00013 -0.00003 -0.00016 2.48924 R11 2.53906 0.00044 -0.00002 0.00035 0.00033 2.53938 R12 2.71983 -0.00010 0.00022 -0.00051 -0.00029 2.71954 R13 2.53378 -0.00045 -0.00073 0.00026 -0.00047 2.53332 R14 2.51875 0.00001 0.00124 -0.00152 -0.00028 2.51847 R15 2.18999 0.00019 0.00013 -0.00013 -0.00001 2.18998 R16 2.03619 -0.00016 -0.00021 0.00022 0.00001 2.03620 R17 2.03361 -0.00019 -0.00022 0.00015 -0.00007 2.03354 R18 2.92112 0.00017 0.00003 -0.00014 -0.00011 2.92100 R19 2.04727 -0.00030 -0.00029 0.00022 -0.00007 2.04721 R20 2.05635 -0.00012 -0.00024 0.00019 -0.00005 2.05630 R21 2.93951 0.00059 0.00319 -0.00335 -0.00015 2.93936 R22 2.78232 -0.00044 -0.00152 0.00167 0.00015 2.78248 R23 2.63566 -0.00026 -0.00042 0.00030 -0.00012 2.63554 R24 2.62632 0.00094 0.00062 0.00017 0.00080 2.62712 R25 2.61276 -0.00002 -0.00016 0.00033 0.00017 2.61293 R26 2.03947 -0.00003 -0.00016 0.00026 0.00010 2.03957 R27 2.62878 0.00061 0.00082 -0.00010 0.00071 2.62949 R28 2.61838 -0.00058 -0.00111 0.00021 -0.00090 2.61748 R29 2.05271 -0.00009 -0.00021 0.00012 -0.00009 2.05263 R30 2.58338 -0.00072 -0.00064 -0.00022 -0.00085 2.58252 R31 2.60286 -0.00071 0.00068 -0.00146 -0.00077 2.60208 R32 2.04250 -0.00004 -0.00009 0.00001 -0.00008 2.04242 R33 2.65288 -0.00012 -0.00107 0.00083 -0.00024 2.65264 R34 2.03636 -0.00011 -0.00014 0.00004 -0.00010 2.03626 R35 2.77274 0.00019 0.00019 -0.00004 0.00015 2.77289 R36 2.63983 0.00021 0.00024 -0.00018 0.00006 2.63989 R37 2.64130 0.00027 0.00003 0.00039 0.00042 2.64171 R38 2.61275 -0.00030 -0.00005 -0.00036 -0.00041 2.61234 R39 2.04155 -0.00013 -0.00025 0.00026 0.00002 2.04157 R40 2.64016 0.00015 0.00013 0.00011 0.00023 2.64040 R41 2.04071 -0.00006 -0.00016 0.00019 0.00003 2.04074 R42 2.64194 0.00019 0.00010 0.00003 0.00013 2.64207 R43 2.69924 -0.00022 -0.00023 0.00003 -0.00020 2.69904 R44 2.61077 -0.00030 -0.00005 -0.00031 -0.00036 2.61041 R45 2.04097 -0.00003 -0.00015 0.00023 0.00008 2.04105 R46 2.04057 -0.00010 -0.00013 0.00004 -0.00009 2.04048 A1 1.55422 -0.00046 -0.00012 -0.00106 -0.00117 1.55305 A2 1.90732 0.00013 0.00106 -0.00139 -0.00033 1.90699 A3 1.78979 -0.00038 -0.00116 0.00202 0.00086 1.79066 A4 1.78646 -0.00064 -0.00136 0.00213 0.00077 1.78723 A5 1.91523 0.00032 0.00079 -0.00124 -0.00046 1.91477 A6 2.10875 -0.00059 -0.00043 -0.00003 -0.00046 2.10829 A7 2.25259 0.00027 -0.00057 0.00169 0.00111 2.25370 A8 1.95805 -0.00042 -0.00034 -0.00065 -0.00100 1.95705 A9 2.00880 0.00068 0.00152 -0.00243 -0.00091 2.00789 A10 2.15157 -0.00029 -0.00074 0.00126 0.00052 2.15208 A11 2.12280 -0.00039 -0.00078 0.00115 0.00037 2.12317 A12 1.92436 0.00002 0.00020 -0.00046 -0.00026 1.92411 A13 2.21956 -0.00005 -0.00004 0.00027 0.00023 2.21979 A14 2.13926 0.00002 -0.00017 0.00019 0.00002 2.13928 A15 1.93056 -0.00004 0.00027 -0.00052 -0.00026 1.93031 A16 1.87843 -0.00000 -0.00008 0.00015 0.00007 1.87850 A17 1.91691 -0.00000 -0.00022 0.00083 0.00060 1.91752 A18 1.92889 -0.00005 0.00074 -0.00184 -0.00111 1.92778 A19 1.88695 0.00015 -0.00000 0.00069 0.00069 1.88764 A20 1.92239 -0.00005 -0.00071 0.00071 0.00000 1.92239 A21 1.83233 -0.00001 -0.00060 0.00082 0.00022 1.83255 A22 1.95169 0.00028 -0.00005 0.00048 0.00043 1.95212 A23 1.96264 -0.00059 -0.00029 -0.00278 -0.00307 1.95958 A24 1.91946 0.00010 0.00002 0.00074 0.00076 1.92022 A25 1.94964 0.00020 0.00105 -0.00056 0.00049 1.95013 A26 1.84996 0.00004 -0.00010 0.00131 0.00121 1.85117 A27 2.09274 -0.00007 -0.00155 0.00171 0.00015 2.09289 A28 2.12527 0.00023 0.00101 -0.00124 -0.00023 2.12504 A29 2.06234 -0.00016 0.00052 -0.00055 -0.00003 2.06231 A30 2.06389 0.00017 0.00093 -0.00061 0.00032 2.06422 A31 2.14119 -0.00005 -0.00110 0.00106 -0.00004 2.14115 A32 2.07662 -0.00012 0.00022 -0.00062 -0.00039 2.07622 A33 2.06213 -0.00009 -0.00011 0.00017 0.00006 2.06219 A34 2.08771 0.00015 0.00080 -0.00082 -0.00002 2.08769 A35 2.13233 -0.00006 -0.00075 0.00083 0.00008 2.13241 A36 2.08919 -0.00034 -0.00146 0.00017 -0.00129 2.08790 A37 2.05372 0.00020 0.00076 0.00010 0.00086 2.05458 A38 2.13939 0.00014 0.00064 -0.00016 0.00048 2.13987 A39 2.04984 0.00069 0.00326 -0.00111 0.00215 2.05199 A40 2.03235 0.00055 0.00232 -0.00142 0.00090 2.03325 A41 2.08548 -0.00024 0.00030 0.00008 0.00039 2.08586 A42 2.16448 -0.00030 -0.00272 0.00150 -0.00122 2.16326 A43 2.22879 -0.00108 0.00007 -0.00238 -0.00231 2.22648 A44 2.04064 0.00057 0.00039 0.00104 0.00143 2.04207 A45 2.01369 0.00051 -0.00046 0.00134 0.00088 2.01457 A46 1.96705 0.00059 0.00045 0.00078 0.00122 1.96827 A47 2.19446 -0.00086 -0.00049 -0.00098 -0.00147 2.19300 A48 2.12037 0.00027 -0.00000 0.00019 0.00018 2.12056 A49 1.95225 0.00018 0.00005 0.00032 0.00038 1.95263 A50 2.10122 -0.00014 -0.00066 0.00061 -0.00006 2.10117 A51 2.22966 -0.00004 0.00062 -0.00091 -0.00030 2.22936 A52 1.99314 0.00011 -0.00003 0.00064 0.00061 1.99375 A53 2.10180 -0.00006 -0.00025 -0.00013 -0.00038 2.10142 A54 2.18822 -0.00005 0.00027 -0.00051 -0.00024 2.18798 A55 2.12092 -0.00009 -0.00035 0.00022 -0.00013 2.12078 A56 2.07864 0.00006 0.00027 -0.00011 0.00016 2.07880 A57 2.08363 0.00002 0.00008 -0.00011 -0.00003 2.08361 A58 2.10322 0.00006 0.00001 0.00009 0.00010 2.10332 A59 2.10761 0.00006 0.00009 -0.00004 0.00006 2.10767 A60 2.07234 -0.00012 -0.00010 -0.00005 -0.00016 2.07219 A61 2.08879 -0.00013 -0.00026 0.00022 -0.00004 2.08874 A62 2.10014 0.00001 -0.00011 0.00007 -0.00004 2.10010 A63 2.09426 0.00012 0.00037 -0.00028 0.00009 2.09434 A64 2.09857 0.00013 0.00037 -0.00038 -0.00001 2.09856 A65 2.09229 -0.00069 -0.00042 -0.00022 -0.00064 2.09165 A66 2.09233 0.00056 0.00005 0.00059 0.00065 2.09298 A67 2.08793 -0.00001 -0.00024 0.00032 0.00008 2.08801 A68 2.09365 0.00007 0.00039 -0.00040 -0.00000 2.09365 A69 2.10160 -0.00007 -0.00016 0.00008 -0.00008 2.10152 A70 2.10423 -0.00008 0.00004 -0.00014 -0.00010 2.10413 A71 2.07938 0.00005 0.00028 -0.00040 -0.00012 2.07926 A72 2.09958 0.00003 -0.00032 0.00054 0.00022 2.09980 A73 3.10809 0.00293 0.01870 0.02099 0.03969 3.14778 A74 3.14118 0.00001 0.00020 -0.00037 -0.00017 3.14100 D1 -0.01016 0.00023 0.00171 0.00237 0.00407 -0.00609 D2 3.07696 0.00016 0.00082 0.00202 0.00284 3.07980 D3 0.00713 -0.00025 -0.00199 -0.00224 -0.00424 0.00289 D4 3.13893 -0.00009 -0.00099 -0.00058 -0.00157 3.13736 D5 -2.85426 -0.00015 -0.00506 0.00643 0.00137 -2.85289 D6 -0.77348 0.00011 -0.00543 0.00807 0.00264 -0.77084 D7 1.30556 -0.00005 -0.00579 0.00817 0.00238 1.30794 D8 0.00142 0.00013 -0.00012 0.00303 0.00292 0.00434 D9 3.13694 -0.00000 0.00029 -0.00111 -0.00082 3.13612 D10 -0.01049 -0.00007 -0.00008 -0.00126 -0.00133 -0.01183 D11 3.13280 -0.00001 0.00096 -0.00172 -0.00076 3.13204 D12 -0.01407 0.00008 -0.00028 0.00243 0.00214 -0.01193 D13 -3.04301 -0.00001 0.00153 -0.00115 0.00038 -3.04263 D14 0.00785 -0.00013 0.00025 -0.00342 -0.00318 0.00468 D15 -3.12778 0.00000 -0.00015 0.00064 0.00050 -3.12729 D16 0.01623 -0.00000 0.00025 -0.00076 -0.00051 0.01572 D17 -3.12697 -0.00006 -0.00073 -0.00032 -0.00105 -3.12803 D18 3.03316 0.00003 -0.00173 0.00303 0.00129 3.03446 D19 -0.11004 -0.00003 -0.00271 0.00346 0.00075 -0.10929 D20 1.76147 -0.00005 -0.00114 0.00065 -0.00049 1.76098 D21 -0.34733 0.00004 -0.00215 0.00313 0.00098 -0.34635 D22 -2.44025 0.00011 -0.00111 0.00170 0.00059 -2.43966 D23 -1.24342 -0.00014 0.00096 -0.00344 -0.00249 -1.24590 D24 2.93098 -0.00005 -0.00005 -0.00097 -0.00102 2.92996 D25 0.83806 0.00001 0.00099 -0.00240 -0.00141 0.83665 D26 0.01040 -0.00014 -0.00091 -0.00181 -0.00272 0.00768 D27 -3.07934 -0.00004 -0.00005 -0.00144 -0.00148 -3.08083 D28 -0.00498 -0.00004 -0.00063 0.00009 -0.00055 -0.00552 D29 -3.13850 0.00004 0.00036 0.00017 0.00053 -3.13798 D30 1.19799 0.00046 0.00304 0.01348 0.01652 1.21451 D31 -0.90425 0.00008 0.00343 0.01205 0.01549 -0.88877 D32 -2.95336 -0.00015 0.00290 0.01030 0.01320 -2.94016 D33 -3.00668 0.00040 0.00357 0.01216 0.01573 -2.99095 D34 1.17427 0.00002 0.00397 0.01073 0.01470 1.18897 D35 -0.87484 -0.00021 0.00343 0.00898 0.01241 -0.86243 D36 -0.90149 0.00039 0.00315 0.01235 0.01550 -0.88599 D37 -3.00373 0.00002 0.00354 0.01092 0.01447 -2.98926 D38 1.23034 -0.00021 0.00301 0.00918 0.01218 1.24253 D39 -0.04999 -0.00042 0.00236 -0.01224 -0.00988 -0.05986 D40 -3.10922 -0.00044 0.00264 -0.01098 -0.00835 -3.11757 D41 1.97856 -0.00020 0.00161 -0.01048 -0.00888 1.96968 D42 -1.08068 -0.00022 0.00188 -0.00923 -0.00735 -1.08803 D43 -2.19448 0.00011 0.00282 -0.00997 -0.00715 -2.20163 D44 1.02947 0.00009 0.00309 -0.00871 -0.00562 1.02385 D45 0.09768 -0.00012 -0.00053 0.00019 -0.00034 0.09733 D46 -3.03086 -0.00012 -0.00073 -0.00007 -0.00080 -3.03166 D47 -1.95745 0.00014 -0.00029 0.00139 0.00110 -1.95635 D48 1.19720 0.00014 -0.00049 0.00113 0.00065 1.19785 D49 2.23522 -0.00011 -0.00084 -0.00001 -0.00085 2.23437 D50 -0.89332 -0.00011 -0.00104 -0.00026 -0.00130 -0.89462 D51 -3.08858 -0.00000 -0.00003 0.00058 0.00055 -3.08803 D52 -0.00625 -0.00006 0.00114 -0.00276 -0.00161 -0.00787 D53 -0.02640 0.00003 -0.00026 -0.00067 -0.00093 -0.02734 D54 3.05593 -0.00003 0.00090 -0.00400 -0.00310 3.05283 D55 0.04142 -0.00014 0.00317 -0.00634 -0.00317 0.03825 D56 3.13762 -0.00001 0.00095 -0.00221 -0.00125 3.13637 D57 -3.01920 -0.00016 0.00354 -0.00521 -0.00168 -3.02088 D58 0.07700 -0.00004 0.00132 -0.00108 0.00024 0.07724 D59 3.13662 -0.00004 -0.00021 -0.00158 -0.00179 3.13484 D60 -0.05338 -0.00001 -0.00162 0.00265 0.00103 -0.05235 D61 0.05205 0.00001 -0.00129 0.00157 0.00028 0.05233 D62 -3.13795 0.00005 -0.00270 0.00579 0.00310 -3.13486 D63 -3.10323 0.00001 0.00082 0.00151 0.00234 -3.10089 D64 0.08244 0.00004 0.00225 -0.00111 0.00114 0.08358 D65 0.08746 -0.00002 0.00228 -0.00281 -0.00052 0.08694 D66 -3.01006 0.00001 0.00371 -0.00543 -0.00172 -3.01177 D67 -0.03790 0.00002 -0.00115 0.00099 -0.00016 -0.03806 D68 3.05737 -0.00001 -0.00265 0.00375 0.00111 3.05847 D69 3.05094 0.00016 -0.00285 0.00514 0.00229 3.05323 D70 -0.04396 0.00001 -0.00062 0.00093 0.00031 -0.04365 D71 0.09316 -0.00002 0.00140 -0.00289 -0.00149 0.09167 D72 -3.10737 -0.00009 0.00045 -0.00325 -0.00280 -3.11017 D73 -3.06132 -0.00002 0.00160 -0.00264 -0.00104 -3.06236 D74 0.02134 -0.00009 0.00065 -0.00300 -0.00235 0.01899 D75 -0.00293 0.00022 0.00197 0.00176 0.00373 0.00080 D76 3.13013 0.00014 0.00091 0.00168 0.00259 3.13272 D77 -3.13384 0.00005 0.00088 -0.00006 0.00082 -3.13302 D78 -0.00078 -0.00004 -0.00018 -0.00014 -0.00032 -0.00110 D79 -3.06663 -0.00007 0.00116 -0.00323 -0.00206 -3.06870 D80 0.07529 -0.00006 0.00124 -0.00317 -0.00194 0.07335 D81 0.08398 0.00002 0.00228 -0.00314 -0.00086 0.08311 D82 -3.05729 0.00003 0.00235 -0.00309 -0.00074 -3.05802 D83 -3.13859 0.00000 0.00001 -0.00004 -0.00003 -3.13862 D84 0.00916 -0.00000 -0.00001 -0.00002 -0.00003 0.00913 D85 0.00268 -0.00001 -0.00006 -0.00010 -0.00016 0.00252 D86 -3.13277 -0.00001 -0.00008 -0.00007 -0.00015 -3.13292 D87 3.13878 -0.00000 0.00002 -0.00000 0.00002 3.13879 D88 -0.00118 -0.00001 0.00007 -0.00023 -0.00016 -0.00134 D89 -0.00250 0.00001 0.00009 0.00005 0.00014 -0.00236 D90 3.14074 0.00001 0.00014 -0.00018 -0.00004 3.14070 D91 -0.00093 0.00000 -0.00002 0.00009 0.00007 -0.00085 D92 -3.14064 -0.00000 -0.00003 0.00008 0.00005 -3.14059 D93 3.13464 0.00001 0.00001 0.00006 0.00007 3.13471 D94 -0.00507 0.00000 -0.00001 0.00005 0.00004 -0.00503 D95 -0.00103 0.00000 0.00006 -0.00004 0.00003 -0.00100 D96 3.14129 -0.00001 0.00002 -0.00010 -0.00008 3.14121 D97 3.13869 0.00001 0.00008 -0.00002 0.00005 3.13874 D98 -0.00218 -0.00000 0.00004 -0.00009 -0.00005 -0.00223 D99 0.00121 -0.00000 -0.00003 -0.00001 -0.00005 0.00117 D100 -3.14127 -0.00000 -0.00008 0.00007 -0.00000 -3.14127 D101 -3.14111 0.00000 0.00001 0.00005 0.00006 -3.14105 D102 -0.00040 0.00000 -0.00004 0.00014 0.00010 -0.00030 D103 0.00057 -0.00000 -0.00005 0.00001 -0.00004 0.00053 D104 3.14050 0.00000 -0.00010 0.00023 0.00014 3.14064 D105 -3.14014 -0.00000 -0.00000 -0.00008 -0.00008 -3.14022 D106 -0.00020 0.00000 -0.00005 0.00015 0.00010 -0.00011 Item Value Threshold Converged? Maximum Force 0.002934 0.000002 NO RMS Force 0.000326 0.000001 NO Maximum Displacement 0.072631 0.000006 NO RMS Displacement 0.013066 0.000004 NO Predicted change in Energy=-8.176563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230585 5.340115 7.761730 2 9 0 -0.221374 7.374463 1.443977 3 9 0 3.015616 10.090009 4.849373 4 8 0 2.763866 5.892518 5.087315 5 1 0 1.819566 5.703034 5.022690 6 7 0 4.876418 6.232897 1.519802 7 7 0 4.825847 8.233940 2.560543 8 7 0 4.707078 7.228514 3.456091 9 7 0 1.907519 7.714810 8.765364 10 7 0 -0.143761 9.181860 15.915251 11 6 0 4.927532 7.585140 1.418671 12 6 0 4.727794 6.046984 2.816315 13 6 0 4.447421 7.505142 4.844300 14 6 0 2.953255 7.283951 5.172655 15 6 0 2.064588 8.052692 4.153485 16 6 0 1.268610 7.345554 3.252666 17 6 0 0.541604 8.061232 2.319317 18 6 0 0.534231 9.452450 2.294024 19 6 0 1.353924 10.157403 3.159866 20 6 0 2.109409 9.437736 4.042449 21 6 0 2.602473 7.814571 6.500596 22 6 0 2.238169 7.100900 7.620410 23 6 0 1.788921 5.501108 9.371785 24 6 0 1.659234 6.847666 9.746462 25 6 0 1.275389 7.324938 11.079872 26 6 0 1.093674 6.442020 12.147096 27 6 0 0.728499 6.913960 13.394060 28 6 0 0.541068 8.285040 13.587153 29 6 0 0.722703 9.176871 12.525838 30 6 0 1.087445 8.695112 11.283640 31 6 0 0.163303 8.776476 14.873908 32 1 0 5.051172 8.104191 0.482548 33 1 0 4.634842 5.107158 3.332146 34 1 0 1.241877 6.267064 3.220683 35 1 0 -0.155434 9.941721 1.612250 36 1 0 2.618875 8.888650 6.619848 37 1 0 1.633261 4.628284 9.984197 38 1 0 1.240794 5.379720 12.016571 39 1 0 0.589724 6.228855 14.217217 40 1 0 0.576898 10.235863 12.680262 41 1 0 1.229780 9.374021 10.456148 42 1 0 4.727852 8.534626 5.031750 43 1 0 5.034751 6.836743 5.470678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075640 0.000000 3 F 5.626685 5.426695 0.000000 4 O 2.782451 4.937786 4.211759 0.000000 5 H 2.793383 4.445931 4.550398 0.965289 0.000000 6 N 6.838067 5.224596 5.424568 4.160033 4.679243 7 N 6.493224 5.240216 3.458421 4.014797 4.637389 8 N 5.313906 5.325368 3.604224 2.867376 3.622022 9 N 2.598236 7.632216 4.712157 4.193104 4.250010 10 N 9.320752 14.583912 11.543831 11.684103 11.601930 11 C 7.249004 5.153276 4.658273 4.583161 5.117687 12 C 5.585056 5.304694 4.838484 3.006378 3.666631 13 C 4.255949 5.777277 2.954933 2.343921 3.191400 14 C 3.317237 4.897909 2.825306 1.406854 1.951164 15 C 4.517196 3.609301 2.353587 2.455072 2.517230 16 C 5.027806 2.343555 3.624022 2.777235 2.476774 17 C 6.314823 1.349077 4.078952 4.159757 3.808216 18 C 7.048739 2.368871 3.618503 5.044488 4.812050 19 C 6.719520 3.629132 2.370695 4.887968 4.850602 20 C 5.535181 4.054837 1.377606 3.753482 3.872064 21 C 2.802087 5.808374 2.841626 2.391171 2.693648 22 C 1.766463 6.653760 4.149438 2.855366 2.979498 23 C 1.677278 8.390524 6.558582 4.411395 4.353888 24 C 2.557012 8.529095 6.027771 4.882640 4.863117 25 C 3.982711 9.751576 7.035134 6.338623 6.294137 26 C 4.662423 10.823842 8.382030 7.275438 7.199318 27 C 6.037913 11.996617 9.398397 8.613251 8.528576 28 C 6.742596 12.201115 9.259055 9.105616 9.036113 29 C 6.300089 11.267103 8.063459 8.383612 8.340736 30 C 4.996661 10.013796 6.860275 7.004240 6.977681 31 C 8.164882 13.508392 10.504872 10.528891 10.451590 32 H 8.281444 5.408936 5.211154 5.597065 6.068090 33 H 5.045387 5.682314 5.454601 2.682901 3.337481 34 H 4.738975 2.554236 4.518150 2.437427 1.974610 35 H 8.042634 2.573613 4.533929 6.082305 5.787763 36 H 3.747901 6.095033 2.176062 3.368455 3.652117 37 H 2.408912 9.160597 7.622844 5.182279 5.079995 38 H 4.368630 10.858024 8.758169 7.113178 7.025232 39 H 6.719791 12.850135 10.418731 9.391226 9.291304 40 H 7.134072 11.622347 8.203135 9.016669 8.984941 41 H 4.953170 9.344695 5.927712 6.580171 6.583803 42 H 4.888153 6.221972 2.320394 3.292577 4.059079 43 H 3.918183 6.643066 3.879003 2.489065 3.438518 6 7 8 9 10 6 N 0.000000 7 N 2.256074 0.000000 8 N 2.183837 1.351664 0.000000 9 N 7.969228 6.876477 6.021826 0.000000 10 N 15.528281 14.280889 13.512100 7.581614 0.000000 11 C 1.356982 1.317251 2.080111 7.944255 15.440802 12 C 1.318180 2.204044 1.343784 6.791670 14.322766 13 C 3.585377 2.426912 1.439121 4.676516 12.101912 14 C 4.259883 3.351449 2.454701 3.766531 11.340059 15 C 4.260790 3.192941 2.854537 4.626905 12.020439 16 C 4.154166 3.731246 3.446468 5.561869 12.872757 17 C 4.772069 4.294503 4.397368 6.598276 13.659244 18 C 5.460725 4.469202 4.869183 6.839850 13.640774 19 C 5.522637 4.014119 4.462038 6.139570 12.880007 20 C 4.928598 3.320272 3.460110 5.031417 12.087418 21 C 5.699195 4.543488 3.747244 2.371094 9.901869 22 C 6.703074 5.795007 4.842865 1.340573 8.877408 23 C 8.468872 7.942563 6.818724 2.298324 7.752428 24 C 8.854724 7.974122 7.000225 1.332718 6.837632 25 C 10.273991 9.274212 8.361090 2.430748 5.370571 26 C 11.282387 10.442322 9.445042 3.703843 4.820473 27 C 12.596312 11.657432 10.709401 4.843168 3.501515 28 C 12.985665 11.829965 11.005012 5.044007 2.587145 29 C 12.126547 10.818134 10.096120 4.205065 3.498415 30 C 10.758780 9.501619 8.747753 2.824045 4.817116 31 C 14.388029 13.177732 12.385823 6.440786 1.158888 32 H 2.146665 2.094198 3.118841 8.867875 16.319222 33 H 2.147147 3.226239 2.126201 6.614982 14.063170 34 H 4.012985 4.141162 3.603806 5.769101 13.098400 35 H 6.251677 5.350602 5.865601 7.770582 14.323175 36 H 6.177377 4.666619 4.138357 2.546991 9.701683 37 H 9.205369 8.848955 7.669792 3.329777 7.685718 38 H 11.141267 10.507885 9.418863 4.058019 5.618983 39 H 13.401496 12.563564 11.565195 5.802357 3.484475 40 H 12.612116 11.156611 10.544565 4.842797 3.477848 41 H 10.150020 8.750547 8.105282 2.463952 5.632525 42 H 4.201643 2.491361 2.046720 4.750395 11.941613 43 H 3.999890 3.234917 2.078320 4.626612 11.891411 11 12 13 14 15 11 C 0.000000 12 C 2.087877 0.000000 13 C 3.460035 2.513475 0.000000 14 C 4.252162 3.198658 1.545727 0.000000 15 C 3.986761 3.592152 2.540656 1.555442 0.000000 16 C 4.099835 3.720569 3.558596 2.555031 1.394668 17 C 4.502687 4.672086 4.684035 3.815988 2.384056 18 C 4.853264 5.427334 5.060531 4.340574 2.785482 19 C 4.734867 5.328843 4.409255 3.855633 2.433543 20 C 4.272954 4.456068 3.137545 2.574535 1.390210 21 C 5.593255 4.606005 2.498579 1.472424 2.419700 22 C 6.777073 5.512558 3.570853 2.556630 3.599389 23 C 8.800346 7.204800 5.619777 4.708173 5.815258 24 C 8.976510 7.621291 5.677803 4.773315 5.735659 25 C 10.331731 9.046471 6.998329 6.141020 7.009086 26 C 11.450078 10.021295 8.106088 7.267029 8.211866 27 C 12.707962 11.341724 9.342284 8.525135 9.405853 28 C 12.953875 11.770664 9.607565 8.810482 9.558723 29 C 11.982627 10.959552 8.699093 7.913773 8.553404 30 C 10.644056 9.589594 7.360066 6.543452 7.225415 31 C 14.323426 13.178400 10.980117 10.204203 10.911746 32 H 1.077509 3.127801 4.443901 5.202994 4.732665 33 H 3.144432 1.076102 2.841138 3.309628 3.994618 34 H 4.309132 3.516186 3.800589 2.788023 2.176106 35 H 5.606023 6.361185 6.129384 5.422562 3.867144 36 H 5.837917 5.195139 2.900042 2.186603 2.662518 37 H 9.641756 7.935198 6.527966 5.652069 6.775678 38 H 11.435532 9.861497 8.138878 7.307380 8.345749 39 H 13.581563 12.130015 10.215787 9.407635 10.333455 40 H 12.360330 11.492349 9.156423 8.409816 8.926666 41 H 9.927208 9.037274 6.733406 5.937513 6.493564 42 H 3.741087 3.331143 1.083336 2.175600 2.845450 43 H 4.121936 2.786321 1.088147 2.149753 3.469207 16 17 18 19 20 16 C 0.000000 17 C 1.382706 0.000000 18 C 2.428439 1.391467 0.000000 19 C 2.814673 2.400066 1.385113 0.000000 20 C 2.389126 2.705912 2.353379 1.366613 0.000000 21 C 3.542346 4.668096 4.965432 4.267108 2.986681 22 C 4.480746 5.648199 6.066595 5.479101 4.275417 23 C 6.412201 7.605744 8.202564 7.775490 6.633368 24 C 6.524558 7.608174 7.974294 7.377724 6.280675 25 C 7.827236 8.822012 9.070102 8.411630 7.394919 26 C 8.941915 9.975563 10.317882 9.728417 8.700076 27 C 10.164933 11.135578 11.388260 10.754060 9.784119 28 C 10.402575 11.270059 11.353311 10.625196 9.741138 29 C 9.468022 10.268910 10.237260 9.438289 8.599936 30 C 8.145592 9.003268 9.038408 8.258633 7.350561 31 C 11.761058 12.580637 12.603492 11.855096 11.024749 32 H 4.749406 4.869473 5.049951 5.005333 4.806788 33 H 4.043297 5.148492 6.064179 6.024872 5.063225 34 H 1.079295 2.126472 3.392070 3.892427 3.388372 35 H 3.385108 2.126510 1.086205 2.172509 3.359967 36 H 3.942369 4.847086 4.834911 3.896320 2.684034 37 H 7.268427 8.469193 9.144354 8.787530 7.659107 38 H 8.981720 10.085441 10.564766 10.063810 8.989361 39 H 11.042159 12.038270 12.351404 11.759358 10.776468 40 H 9.884933 10.586758 10.415829 9.552374 8.808939 41 H 7.483738 8.270733 8.192082 7.339266 6.474052 42 H 4.067602 5.010595 5.091562 4.185779 2.941185 43 H 4.400259 5.623062 6.098174 5.469472 4.166849 21 22 23 24 25 21 C 0.000000 22 C 1.376963 0.000000 23 C 3.775938 2.414223 0.000000 24 C 3.515714 2.217970 1.403717 0.000000 25 C 4.792772 3.597919 2.551007 1.467348 0.000000 26 C 6.003610 4.715387 3.011816 2.499490 1.396972 27 C 7.200189 5.970686 4.393102 3.765055 2.413184 28 C 7.395270 6.315407 5.203532 4.250559 2.783430 29 C 6.457007 5.538007 4.959446 3.745293 2.413697 30 C 5.093935 4.157516 3.787997 2.470409 1.397934 31 C 8.774232 7.728250 6.606362 5.678804 4.211698 32 H 6.503607 7.737483 9.820227 9.945058 11.276836 33 H 4.636775 5.301721 6.688176 7.281967 8.731078 34 H 3.873478 4.587535 6.222700 6.564836 7.930137 35 H 6.002228 7.063823 9.149314 8.889971 9.926262 36 H 1.080803 2.083774 4.442682 3.855157 4.913447 37 H 4.819468 3.473792 1.077543 2.232230 2.932665 38 H 6.181315 4.825293 2.703714 2.735572 2.159277 39 H 8.130922 6.855341 5.044393 4.638365 3.393297 40 H 6.939299 6.179799 5.901942 4.610695 3.394498 41 H 4.467948 3.771650 4.060534 2.659051 2.142393 42 H 2.682019 3.867202 6.056027 5.872883 7.068425 43 H 2.816533 3.537230 5.247663 5.447619 6.770095 26 27 28 29 30 26 C 0.000000 27 C 1.382390 0.000000 28 C 2.403302 1.397238 0.000000 29 C 2.785763 2.423759 1.398121 0.000000 30 C 2.412886 2.784819 2.402677 1.381370 0.000000 31 C 3.708204 2.445068 1.428269 2.446768 3.708190 32 H 12.429251 13.667820 13.860173 12.842395 11.520586 33 H 9.592969 10.943773 11.490130 10.788483 9.417202 34 H 8.929357 10.206842 10.584283 9.763320 8.422027 35 H 11.170996 12.196709 12.109005 10.975542 9.830288 36 H 6.233996 7.304990 7.295544 6.209610 4.912606 37 H 2.873835 4.203579 5.248433 5.289489 4.304133 38 H 1.080353 2.124574 3.375978 3.866022 3.398901 39 H 2.141216 1.079914 2.151104 3.401359 3.864715 40 H 3.865820 3.401106 2.151614 1.080078 2.141290 41 H 3.387397 3.864519 3.385763 2.140002 1.079777 42 H 8.259201 9.410081 9.528189 8.521447 7.236329 43 H 7.762889 9.018301 9.389777 8.593325 7.268101 31 32 33 34 35 31 C 0.000000 32 H 15.213627 0.000000 33 H 12.910104 4.156410 0.000000 34 H 11.969048 5.038169 3.587481 0.000000 35 H 13.316567 5.635734 7.019815 4.247663 0.000000 36 H 8.612312 6.648149 5.401184 4.508121 5.820806 37 H 6.578567 10.679203 7.313589 6.970215 10.075790 38 H 4.567637 12.448912 9.328080 8.840533 11.446012 39 H 2.665230 14.562366 11.666445 11.015921 13.161528 40 H 2.667012 13.166145 11.408671 10.279941 11.096112 41 H 4.583779 10.755845 8.975075 7.874343 8.969706 42 H 10.851805 4.580943 3.826858 4.535838 6.125307 43 H 10.766350 5.146662 2.779336 4.446673 7.174007 36 37 38 39 40 36 H 0.000000 37 H 5.517336 0.000000 38 H 6.583032 2.202097 0.000000 39 H 8.301324 4.644271 2.446990 0.000000 40 H 6.535539 6.311070 4.946045 4.291679 0.000000 41 H 4.108816 4.786184 4.288295 4.944429 2.472996 42 H 2.663677 7.025862 8.420257 10.335061 8.867038 43 H 3.371553 6.067889 7.704916 9.830042 9.132610 41 42 43 41 H 0.000000 42 H 6.508855 0.000000 43 H 6.765390 1.780352 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346841 0.0585055 0.0556998 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2986633382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2634770697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.014181 -0.009646 0.007334 Rot= 1.000000 0.000253 -0.000012 -0.000514 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2836. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1895 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2836. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2165 1818. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80607454 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000090574 -0.000100471 0.000037342 2 9 0.000038756 -0.000051162 0.000153553 3 9 -0.000113735 0.000024574 -0.000326203 4 8 -0.000340372 -0.000453408 0.000213455 5 1 0.000285838 0.000015616 -0.000075574 6 7 -0.000167023 -0.000789202 -0.000113431 7 7 -0.000130749 0.000842698 0.000312090 8 7 0.000208036 0.000148459 -0.000841830 9 7 0.000049155 0.000058384 -0.000405674 10 7 -0.000028705 -0.000159768 0.000234822 11 6 0.000085594 -0.000435421 0.001288582 12 6 0.000031016 0.000030590 -0.000585791 13 6 0.000086446 0.000081981 -0.000013416 14 6 0.000054959 0.000652745 0.000026764 15 6 -0.000459760 -0.000386409 -0.000417203 16 6 0.000129114 0.000248910 0.000077361 17 6 0.000012365 -0.000397313 -0.000230050 18 6 0.000126730 0.000731645 -0.000030005 19 6 0.000091690 -0.000696734 0.000164852 20 6 -0.000073233 0.000799563 0.000206087 21 6 0.000013710 -0.000247359 0.000076455 22 6 -0.000013449 0.000187437 0.000077679 23 6 -0.000097291 0.000185959 0.000041470 24 6 0.000116332 -0.000404517 0.000151784 25 6 0.000000520 0.000019503 0.000060576 26 6 -0.000002985 -0.000200732 0.000065520 27 6 0.000006034 -0.000172023 0.000081334 28 6 -0.000008768 -0.000219248 0.000169388 29 6 0.000000224 0.000227256 -0.000073548 30 6 -0.000032797 0.000149286 0.000113543 31 6 0.000072084 0.000341068 -0.000498828 32 1 -0.000057867 -0.000059294 0.000176620 33 1 0.000049146 0.000080366 -0.000098810 34 1 0.000045580 0.000036637 0.000058509 35 1 0.000001403 -0.000036143 0.000101638 36 1 -0.000046847 -0.000095523 0.000002014 37 1 -0.000016627 0.000035588 -0.000079843 38 1 -0.000042011 0.000121144 0.000052863 39 1 0.000020825 0.000007776 -0.000082774 40 1 0.000021832 -0.000049119 -0.000044949 41 1 -0.000024829 -0.000011221 0.000087083 42 1 0.000040290 -0.000171178 -0.000003380 43 1 -0.000021209 0.000109061 -0.000110075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288582 RMS 0.000271986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999126 RMS 0.000182733 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 DE= -7.37D-05 DEPred=-8.18D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 1.5432D-01 1.9294D-01 Trust test= 9.01D-01 RLast= 6.43D-02 DXMaxT set to 1.54D-01 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00322 0.00817 0.01125 0.01206 0.01220 Eigenvalues --- 0.01338 0.01463 0.01629 0.01690 0.01716 Eigenvalues --- 0.01787 0.01841 0.01874 0.02012 0.02090 Eigenvalues --- 0.02121 0.02125 0.02131 0.02180 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02253 Eigenvalues --- 0.02256 0.02259 0.02282 0.02296 0.02355 Eigenvalues --- 0.02372 0.02497 0.02517 0.02550 0.02660 Eigenvalues --- 0.03299 0.04759 0.05517 0.06754 0.06822 Eigenvalues --- 0.07939 0.08370 0.09195 0.12238 0.12654 Eigenvalues --- 0.15740 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16022 0.16047 Eigenvalues --- 0.16178 0.17259 0.18710 0.21978 0.22053 Eigenvalues --- 0.22597 0.22980 0.23475 0.23525 0.23574 Eigenvalues --- 0.23768 0.24025 0.24561 0.24901 0.24961 Eigenvalues --- 0.24990 0.24997 0.25171 0.25298 0.25883 Eigenvalues --- 0.26946 0.28123 0.28454 0.30705 0.34627 Eigenvalues --- 0.34677 0.34860 0.35436 0.35540 0.35768 Eigenvalues --- 0.35826 0.35880 0.35925 0.35947 0.36018 Eigenvalues --- 0.36034 0.36299 0.36343 0.36424 0.37726 Eigenvalues --- 0.40103 0.41294 0.42150 0.42776 0.42953 Eigenvalues --- 0.43561 0.43672 0.44935 0.46092 0.46125 Eigenvalues --- 0.46934 0.47141 0.47294 0.47398 0.48659 Eigenvalues --- 0.49013 0.50000 0.51806 0.52306 0.52829 Eigenvalues --- 0.53936 0.54296 0.54449 0.56361 0.56948 Eigenvalues --- 0.60449 0.65790 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.73475293D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95075 0.07820 0.06597 -0.09492 Iteration 1 RMS(Cart)= 0.00700379 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33813 0.00006 -0.00001 0.00047 0.00045 3.33859 R2 3.16960 0.00000 -0.00035 0.00098 0.00063 3.17023 R3 2.54939 -0.00009 0.00020 -0.00068 -0.00048 2.54891 R4 2.60330 -0.00026 0.00081 -0.00196 -0.00115 2.60215 R5 1.82413 -0.00028 0.00015 -0.00048 -0.00033 1.82380 R6 2.65857 0.00043 -0.00025 0.00133 0.00107 2.65964 R7 2.56432 0.00024 -0.00011 0.00044 0.00033 2.56465 R8 2.49100 -0.00079 0.00002 -0.00079 -0.00078 2.49022 R9 2.55427 -0.00060 -0.00007 -0.00042 -0.00048 2.55379 R10 2.48924 -0.00016 0.00007 -0.00029 -0.00022 2.48903 R11 2.53938 0.00031 -0.00001 0.00040 0.00039 2.53977 R12 2.71954 -0.00010 -0.00005 -0.00015 -0.00020 2.71935 R13 2.53332 -0.00016 0.00039 -0.00096 -0.00057 2.53274 R14 2.51847 0.00031 -0.00040 0.00113 0.00072 2.51920 R15 2.18998 0.00016 -0.00004 0.00014 0.00009 2.19008 R16 2.03620 -0.00019 0.00005 -0.00036 -0.00031 2.03588 R17 2.03354 -0.00012 0.00008 -0.00030 -0.00022 2.03332 R18 2.92100 0.00011 0.00006 0.00002 0.00008 2.92108 R19 2.04721 -0.00015 0.00009 -0.00035 -0.00026 2.04695 R20 2.05630 -0.00014 0.00010 -0.00039 -0.00030 2.05600 R21 2.93936 0.00040 -0.00110 0.00268 0.00157 2.94093 R22 2.78248 -0.00007 0.00054 -0.00096 -0.00042 2.78206 R23 2.63554 -0.00029 0.00018 -0.00068 -0.00050 2.63504 R24 2.62712 0.00045 -0.00035 0.00112 0.00078 2.62789 R25 2.61293 -0.00005 0.00002 -0.00003 -0.00001 2.61292 R26 2.03957 -0.00004 0.00003 -0.00009 -0.00006 2.03951 R27 2.62949 0.00036 -0.00047 0.00144 0.00097 2.63046 R28 2.61748 -0.00026 0.00062 -0.00169 -0.00107 2.61641 R29 2.05263 -0.00008 0.00009 -0.00032 -0.00022 2.05241 R30 2.58252 -0.00044 0.00041 -0.00142 -0.00101 2.58152 R31 2.60208 -0.00005 -0.00012 0.00025 0.00013 2.60221 R32 2.04242 -0.00010 0.00003 -0.00019 -0.00016 2.04227 R33 2.65264 -0.00018 0.00047 -0.00126 -0.00079 2.65185 R34 2.03626 -0.00007 0.00007 -0.00024 -0.00017 2.03609 R35 2.77289 0.00018 -0.00008 0.00045 0.00036 2.77325 R36 2.63989 0.00012 -0.00008 0.00030 0.00022 2.64012 R37 2.64171 0.00016 -0.00011 0.00042 0.00031 2.64203 R38 2.61234 -0.00006 0.00010 -0.00031 -0.00020 2.61213 R39 2.04157 -0.00013 0.00008 -0.00031 -0.00024 2.04133 R40 2.64040 0.00012 -0.00012 0.00038 0.00026 2.64066 R41 2.04074 -0.00007 0.00005 -0.00018 -0.00013 2.04061 R42 2.64207 0.00007 -0.00004 0.00017 0.00013 2.64219 R43 2.69904 -0.00019 0.00012 -0.00050 -0.00037 2.69866 R44 2.61041 -0.00016 0.00010 -0.00039 -0.00029 2.61012 R45 2.04105 -0.00006 0.00003 -0.00012 -0.00009 2.04096 R46 2.04048 -0.00008 0.00007 -0.00023 -0.00017 2.04032 A1 1.55305 0.00001 0.00031 -0.00067 -0.00036 1.55269 A2 1.90699 0.00008 -0.00035 0.00071 0.00036 1.90735 A3 1.79066 -0.00071 0.00002 -0.00158 -0.00156 1.78910 A4 1.78723 -0.00096 0.00005 -0.00214 -0.00209 1.78514 A5 1.91477 0.00054 -0.00005 0.00115 0.00111 1.91588 A6 2.10829 -0.00039 0.00013 -0.00107 -0.00094 2.10735 A7 2.25370 -0.00016 -0.00004 -0.00023 -0.00028 2.25342 A8 1.95705 0.00003 0.00037 -0.00056 -0.00019 1.95687 A9 2.00789 0.00100 -0.00005 0.00234 0.00229 2.01018 A10 2.15208 -0.00046 0.00002 -0.00103 -0.00101 2.15108 A11 2.12317 -0.00053 0.00003 -0.00130 -0.00126 2.12191 A12 1.92411 0.00012 0.00002 0.00024 0.00025 1.92436 A13 2.21979 -0.00011 -0.00010 -0.00010 -0.00020 2.21959 A14 2.13928 -0.00001 0.00008 -0.00013 -0.00005 2.13923 A15 1.93031 -0.00004 -0.00003 -0.00003 -0.00006 1.93025 A16 1.87850 0.00003 0.00001 0.00062 0.00063 1.87913 A17 1.91752 -0.00006 -0.00011 -0.00052 -0.00063 1.91688 A18 1.92778 0.00007 0.00000 0.00063 0.00063 1.92842 A19 1.88764 0.00003 -0.00014 -0.00001 -0.00014 1.88749 A20 1.92239 -0.00004 0.00026 -0.00071 -0.00045 1.92195 A21 1.83255 -0.00008 0.00009 -0.00103 -0.00094 1.83161 A22 1.95212 0.00003 -0.00005 0.00001 -0.00004 1.95208 A23 1.95958 -0.00015 0.00052 -0.00178 -0.00126 1.95832 A24 1.92022 0.00005 -0.00000 0.00065 0.00065 1.92087 A25 1.95013 0.00005 -0.00045 0.00122 0.00077 1.95090 A26 1.85117 0.00010 -0.00012 0.00097 0.00085 1.85203 A27 2.09289 -0.00021 0.00050 -0.00109 -0.00059 2.09230 A28 2.12504 0.00025 -0.00021 0.00044 0.00023 2.12527 A29 2.06231 -0.00004 -0.00024 0.00053 0.00028 2.06259 A30 2.06422 0.00016 -0.00038 0.00120 0.00082 2.06504 A31 2.14115 -0.00015 0.00042 -0.00125 -0.00083 2.14032 A32 2.07622 -0.00000 -0.00004 0.00003 -0.00001 2.07621 A33 2.06219 -0.00009 0.00001 -0.00020 -0.00018 2.06201 A34 2.08769 0.00022 -0.00029 0.00096 0.00067 2.08837 A35 2.13241 -0.00013 0.00026 -0.00079 -0.00054 2.13188 A36 2.08790 -0.00016 0.00083 -0.00233 -0.00149 2.08640 A37 2.05458 0.00008 -0.00048 0.00129 0.00081 2.05539 A38 2.13987 0.00008 -0.00035 0.00098 0.00063 2.14050 A39 2.05199 0.00036 -0.00170 0.00471 0.00301 2.05500 A40 2.03325 0.00033 -0.00100 0.00262 0.00161 2.03486 A41 2.08586 -0.00014 -0.00030 0.00075 0.00044 2.08631 A42 2.16326 -0.00019 0.00132 -0.00348 -0.00217 2.16110 A43 2.22648 -0.00002 0.00038 -0.00048 -0.00010 2.22637 A44 2.04207 0.00004 -0.00042 0.00076 0.00034 2.04242 A45 2.01457 -0.00001 0.00004 -0.00027 -0.00023 2.01434 A46 1.96827 -0.00002 -0.00045 0.00075 0.00029 1.96856 A47 2.19300 -0.00000 0.00046 -0.00071 -0.00025 2.19275 A48 2.12056 0.00002 0.00002 -0.00011 -0.00008 2.12048 A49 1.95263 0.00006 -0.00009 0.00027 0.00018 1.95281 A50 2.10117 -0.00007 0.00026 -0.00060 -0.00034 2.10083 A51 2.22936 0.00001 -0.00018 0.00035 0.00017 2.22953 A52 1.99375 -0.00007 -0.00014 0.00022 0.00008 1.99383 A53 2.10142 0.00004 0.00019 -0.00037 -0.00018 2.10123 A54 2.18798 0.00003 -0.00005 0.00014 0.00009 2.18807 A55 2.12078 -0.00001 0.00018 -0.00034 -0.00016 2.12062 A56 2.07880 0.00001 -0.00015 0.00032 0.00017 2.07897 A57 2.08361 0.00000 -0.00003 0.00003 -0.00001 2.08360 A58 2.10332 -0.00003 0.00002 -0.00002 -0.00000 2.10331 A59 2.10767 0.00006 -0.00004 0.00021 0.00016 2.10783 A60 2.07219 -0.00003 0.00002 -0.00018 -0.00016 2.07202 A61 2.08874 -0.00005 0.00007 -0.00023 -0.00016 2.08858 A62 2.10010 -0.00002 0.00008 -0.00022 -0.00014 2.09996 A63 2.09434 0.00007 -0.00015 0.00045 0.00030 2.09464 A64 2.09856 0.00011 -0.00013 0.00042 0.00028 2.09885 A65 2.09165 0.00005 0.00007 -0.00016 -0.00009 2.09156 A66 2.09298 -0.00016 0.00006 -0.00026 -0.00020 2.09278 A67 2.08801 -0.00008 0.00010 -0.00033 -0.00022 2.08779 A68 2.09365 0.00008 -0.00015 0.00046 0.00031 2.09396 A69 2.10152 -0.00000 0.00005 -0.00013 -0.00009 2.10144 A70 2.10413 0.00004 -0.00003 0.00013 0.00011 2.10424 A71 2.07926 0.00003 -0.00008 0.00019 0.00011 2.07937 A72 2.09980 -0.00007 0.00010 -0.00032 -0.00022 2.09958 A73 3.14778 -0.00051 -0.00043 -0.00522 -0.00565 3.14214 A74 3.14100 0.00002 0.00009 0.00057 0.00066 3.14166 D1 -0.00609 0.00005 -0.00108 0.00300 0.00192 -0.00417 D2 3.07980 0.00003 -0.00052 0.00163 0.00111 3.08091 D3 0.00289 -0.00006 0.00116 -0.00352 -0.00235 0.00054 D4 3.13736 -0.00003 0.00054 -0.00189 -0.00135 3.13601 D5 -2.85289 0.00002 0.00160 -0.00036 0.00125 -2.85164 D6 -0.77084 0.00004 0.00163 -0.00020 0.00143 -0.76941 D7 1.30794 0.00010 0.00180 -0.00017 0.00163 1.30957 D8 0.00434 -0.00009 -0.00078 -0.00130 -0.00208 0.00225 D9 3.13612 0.00003 0.00015 0.00034 0.00050 3.13661 D10 -0.01183 0.00006 0.00044 0.00081 0.00125 -0.01058 D11 3.13204 0.00005 -0.00011 0.00122 0.00111 3.13315 D12 -0.01193 -0.00005 -0.00044 -0.00064 -0.00108 -0.01301 D13 -3.04263 -0.00002 -0.00079 0.00067 -0.00013 -3.04275 D14 0.00468 0.00009 0.00077 0.00122 0.00199 0.00666 D15 -3.12729 -0.00003 -0.00015 -0.00040 -0.00055 -3.12783 D16 0.01572 0.00000 -0.00001 -0.00010 -0.00012 0.01560 D17 -3.12803 0.00001 0.00051 -0.00049 0.00002 -3.12801 D18 3.03446 -0.00004 0.00039 -0.00160 -0.00121 3.03325 D19 -0.10929 -0.00003 0.00092 -0.00199 -0.00108 -0.11036 D20 1.76098 0.00005 0.00065 -0.00011 0.00054 1.76151 D21 -0.34635 -0.00003 0.00065 -0.00126 -0.00060 -0.34695 D22 -2.43966 0.00003 0.00040 -0.00047 -0.00008 -2.43974 D23 -1.24590 0.00004 0.00022 0.00139 0.00161 -1.24429 D24 2.92996 -0.00004 0.00022 0.00025 0.00047 2.93043 D25 0.83665 0.00002 -0.00004 0.00103 0.00099 0.83764 D26 0.00768 -0.00002 0.00068 -0.00159 -0.00091 0.00677 D27 -3.08083 -0.00000 0.00013 -0.00025 -0.00012 -3.08095 D28 -0.00552 -0.00003 0.00022 -0.00115 -0.00092 -0.00645 D29 -3.13798 0.00001 -0.00016 0.00048 0.00033 -3.13765 D30 1.21451 0.00001 -0.00469 -0.00059 -0.00528 1.20923 D31 -0.88877 -0.00001 -0.00468 -0.00034 -0.00502 -0.89379 D32 -2.94016 -0.00019 -0.00425 -0.00272 -0.00697 -2.94713 D33 -2.99095 0.00007 -0.00469 0.00057 -0.00412 -2.99507 D34 1.18897 0.00005 -0.00468 0.00082 -0.00386 1.18510 D35 -0.86243 -0.00013 -0.00425 -0.00156 -0.00582 -0.86825 D36 -0.88599 0.00008 -0.00446 0.00008 -0.00438 -0.89037 D37 -2.98926 0.00006 -0.00444 0.00032 -0.00412 -2.99338 D38 1.24253 -0.00012 -0.00402 -0.00206 -0.00607 1.23645 D39 -0.05986 -0.00004 -0.00052 -0.00551 -0.00602 -0.06589 D40 -3.11757 -0.00002 -0.00106 -0.00383 -0.00489 -3.12246 D41 1.96968 -0.00009 -0.00044 -0.00637 -0.00680 1.96288 D42 -1.08803 -0.00007 -0.00098 -0.00469 -0.00567 -1.09370 D43 -2.20163 0.00006 -0.00105 -0.00396 -0.00501 -2.20664 D44 1.02385 0.00007 -0.00160 -0.00228 -0.00388 1.01997 D45 0.09733 -0.00002 0.00017 0.00161 0.00178 0.09911 D46 -3.03166 -0.00003 0.00038 0.00073 0.00111 -3.03055 D47 -1.95635 0.00015 0.00001 0.00329 0.00329 -1.95306 D48 1.19785 0.00013 0.00022 0.00240 0.00262 1.20047 D49 2.23437 -0.00000 0.00034 0.00120 0.00154 2.23591 D50 -0.89462 -0.00001 0.00055 0.00032 0.00087 -0.89375 D51 -3.08803 0.00001 -0.00008 0.00089 0.00081 -3.08722 D52 -0.00787 0.00002 -0.00008 0.00050 0.00041 -0.00746 D53 -0.02734 0.00001 0.00044 -0.00072 -0.00028 -0.02762 D54 3.05283 0.00002 0.00044 -0.00112 -0.00068 3.05215 D55 0.03825 0.00010 -0.00038 0.00265 0.00226 0.04051 D56 3.13637 -0.00003 -0.00013 -0.00051 -0.00064 3.13572 D57 -3.02088 0.00013 -0.00095 0.00437 0.00342 -3.01746 D58 0.07724 -0.00000 -0.00070 0.00121 0.00051 0.07775 D59 3.13484 0.00005 0.00066 -0.00012 0.00053 3.13537 D60 -0.05235 -0.00001 0.00036 -0.00089 -0.00054 -0.05289 D61 0.05233 0.00004 0.00064 0.00031 0.00095 0.05328 D62 -3.13486 -0.00001 0.00034 -0.00046 -0.00012 -3.13498 D63 -3.10089 -0.00006 -0.00111 0.00098 -0.00014 -3.10103 D64 0.08358 -0.00000 -0.00118 0.00241 0.00122 0.08480 D65 0.08694 0.00001 -0.00082 0.00179 0.00097 0.08792 D66 -3.01177 0.00007 -0.00089 0.00322 0.00233 -3.00944 D67 -0.03806 -0.00001 0.00053 -0.00121 -0.00068 -0.03874 D68 3.05847 -0.00006 0.00060 -0.00271 -0.00211 3.05637 D69 3.05323 -0.00012 0.00045 -0.00345 -0.00300 3.05023 D70 -0.04365 0.00001 0.00021 -0.00024 -0.00003 -0.04369 D71 0.09167 0.00000 -0.00019 0.00019 -0.00001 0.09166 D72 -3.11017 -0.00002 0.00040 -0.00128 -0.00088 -3.11104 D73 -3.06236 0.00002 -0.00040 0.00106 0.00066 -3.06170 D74 0.01899 -0.00000 0.00019 -0.00040 -0.00021 0.01878 D75 0.00080 0.00007 -0.00107 0.00349 0.00243 0.00323 D76 3.13272 0.00003 -0.00067 0.00177 0.00110 3.13383 D77 -3.13302 0.00003 -0.00039 0.00172 0.00133 -3.13169 D78 -0.00110 -0.00000 0.00002 -0.00001 0.00001 -0.00109 D79 -3.06870 -0.00004 -0.00023 -0.00119 -0.00142 -3.07012 D80 0.07335 -0.00003 -0.00026 -0.00094 -0.00119 0.07215 D81 0.08311 -0.00000 -0.00065 0.00063 -0.00002 0.08309 D82 -3.05802 0.00001 -0.00068 0.00089 0.00020 -3.05782 D83 -3.13862 0.00000 0.00002 0.00010 0.00011 -3.13850 D84 0.00913 -0.00000 0.00001 -0.00006 -0.00005 0.00908 D85 0.00252 -0.00000 0.00004 -0.00016 -0.00012 0.00241 D86 -3.13292 -0.00001 0.00004 -0.00032 -0.00028 -3.13320 D87 3.13879 -0.00000 -0.00003 -0.00006 -0.00009 3.13870 D88 -0.00134 -0.00000 -0.00001 -0.00007 -0.00007 -0.00141 D89 -0.00236 0.00000 -0.00006 0.00018 0.00013 -0.00223 D90 3.14070 0.00001 -0.00003 0.00018 0.00015 3.14085 D91 -0.00085 0.00000 0.00000 0.00005 0.00005 -0.00080 D92 -3.14059 -0.00000 -0.00000 -0.00006 -0.00006 -3.14066 D93 3.13471 0.00001 0.00001 0.00021 0.00021 3.13492 D94 -0.00503 0.00000 0.00000 0.00009 0.00010 -0.00493 D95 -0.00100 -0.00000 -0.00003 0.00004 0.00000 -0.00100 D96 3.14121 -0.00001 -0.00001 -0.00013 -0.00015 3.14107 D97 3.13874 0.00000 -0.00003 0.00015 0.00012 3.13886 D98 -0.00223 -0.00000 -0.00001 -0.00002 -0.00003 -0.00226 D99 0.00117 0.00000 0.00002 -0.00001 0.00001 0.00118 D100 -3.14127 -0.00000 0.00003 -0.00009 -0.00006 -3.14133 D101 -3.14105 0.00001 -0.00000 0.00016 0.00016 -3.14089 D102 -0.00030 0.00000 0.00000 0.00008 0.00009 -0.00022 D103 0.00053 -0.00000 0.00002 -0.00010 -0.00008 0.00045 D104 3.14064 -0.00000 -0.00000 -0.00010 -0.00010 3.14054 D105 -3.14022 0.00000 0.00002 -0.00002 -0.00000 -3.14022 D106 -0.00011 -0.00000 -0.00001 -0.00002 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000999 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.039420 0.000006 NO RMS Displacement 0.007004 0.000004 NO Predicted change in Energy=-1.363300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234125 5.343567 7.760280 2 9 0 -0.211601 7.374692 1.433706 3 9 0 3.004824 10.099709 4.851261 4 8 0 2.761984 5.898131 5.087520 5 1 0 1.818053 5.708184 5.021487 6 7 0 4.875860 6.217800 1.527839 7 7 0 4.826447 8.226324 2.557840 8 7 0 4.706768 7.225433 3.457952 9 7 0 1.907108 7.717369 8.765317 10 7 0 -0.142235 9.170420 15.919725 11 6 0 4.929332 7.569665 1.420712 12 6 0 4.726871 6.039976 2.825026 13 6 0 4.445619 7.510080 4.844150 14 6 0 2.951149 7.290209 5.172213 15 6 0 2.062046 8.058594 4.151885 16 6 0 1.272330 7.350178 3.246978 17 6 0 0.545388 8.063797 2.312014 18 6 0 0.531701 9.455530 2.289538 19 6 0 1.346050 10.160376 3.159590 20 6 0 2.102189 9.444428 4.043811 21 6 0 2.599831 7.819620 6.500247 22 6 0 2.237586 7.104689 7.620009 23 6 0 1.790923 5.503151 9.370403 24 6 0 1.660821 6.848900 9.746267 25 6 0 1.276972 7.324944 11.080327 26 6 0 1.095758 6.440786 12.146763 27 6 0 0.730517 6.911261 13.394143 28 6 0 0.542443 8.282223 13.588429 29 6 0 0.723465 9.175379 12.528036 30 6 0 1.088252 8.694970 11.285500 31 6 0 0.164456 8.772194 14.875458 32 1 0 5.053528 8.083330 0.481887 33 1 0 4.633076 5.103384 3.346317 34 1 0 1.250941 6.271655 3.213196 35 1 0 -0.158802 9.943778 1.608068 36 1 0 2.614436 8.893552 6.620300 37 1 0 1.635748 4.629651 9.981814 38 1 0 1.243154 5.378768 12.015296 39 1 0 0.592129 6.225178 14.216462 40 1 0 0.577133 10.234124 12.683320 41 1 0 1.230010 9.374811 10.458791 42 1 0 4.726332 8.540215 5.026747 43 1 0 5.032283 6.844979 5.474378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080437 0.000000 3 F 5.628256 5.426858 0.000000 4 O 2.780256 4.936881 4.215216 0.000000 5 H 2.794109 4.446225 4.552241 0.965114 0.000000 6 N 6.825421 5.218190 5.441979 4.152347 4.670703 7 N 6.488128 5.231718 3.476732 4.010208 4.632604 8 N 5.307110 5.320733 3.619307 2.863461 3.618199 9 N 2.598456 7.639297 4.711726 4.191256 4.249825 10 N 9.320323 14.597061 11.544629 11.682424 11.601784 11 C 7.239460 5.144645 4.676914 4.575686 5.109868 12 C 5.572747 5.301485 4.853092 2.999963 3.660020 13 C 4.253035 5.774007 2.963465 2.343552 3.190984 14 C 3.316871 4.897608 2.828283 1.407422 1.951776 15 C 4.519015 3.609111 2.354594 2.456202 2.517969 16 C 5.032041 2.343204 3.624250 2.777608 2.478476 17 C 6.319422 1.348822 4.079405 4.160149 3.809178 18 C 7.052340 2.369563 3.618526 5.045587 4.812572 19 C 6.719872 3.628359 2.370013 4.887588 4.848862 20 C 5.535939 4.055869 1.376997 3.755114 3.872481 21 C 2.802189 5.811363 2.842883 2.390441 2.693709 22 C 1.766703 6.658961 4.150273 2.853818 2.979689 23 C 1.677614 8.396661 6.559310 4.409314 4.353830 24 C 2.557118 8.537043 6.027868 4.880620 4.863075 25 C 3.983053 9.760923 7.034634 6.336781 6.294142 26 C 4.662725 10.832865 8.381922 7.273493 7.199165 27 C 6.038121 12.006432 9.397846 8.611229 8.528276 28 C 6.742759 12.211858 9.257682 9.103610 9.035781 29 C 6.300506 11.278341 8.061753 8.381956 8.340734 30 C 4.997210 10.024500 6.859007 7.002760 6.977920 31 C 8.164849 13.519435 10.503071 10.526686 10.450994 32 H 8.272264 5.397194 5.230143 5.589108 6.059504 33 H 5.029486 5.682236 5.466198 2.676639 3.331115 34 H 4.743835 2.553880 4.518115 2.436363 1.977128 35 H 8.045978 2.575537 4.533338 6.083160 5.787888 36 H 3.747878 6.098703 2.176400 3.368046 3.651986 37 H 2.408930 9.166138 7.623548 5.179919 5.079499 38 H 4.369030 10.866005 8.758662 7.111305 7.025125 39 H 6.719796 12.859479 10.418257 9.388973 9.290733 40 H 7.134388 11.634099 8.200787 9.015020 8.984859 41 H 4.953901 9.355794 5.926199 6.579119 6.584392 42 H 4.888953 6.217039 2.329465 3.292866 4.059374 43 H 3.912707 6.641230 3.884860 2.490067 3.439285 6 7 8 9 10 6 N 0.000000 7 N 2.257767 0.000000 8 N 2.183862 1.351409 0.000000 9 N 7.965129 6.878542 6.020649 0.000000 10 N 15.525000 14.287025 13.512646 7.582660 0.000000 11 C 1.357157 1.317136 2.078071 7.943480 15.443594 12 C 1.317768 2.204862 1.343989 6.786145 14.317088 13 C 3.585110 2.425952 1.439016 4.675742 12.102624 14 C 4.258642 3.350820 2.454605 3.766016 11.340778 15 C 4.265172 3.195470 2.858366 4.628627 12.024021 16 C 4.150078 3.724821 3.443173 5.566852 12.880714 17 C 4.772381 4.291190 4.396944 6.604499 13.669940 18 C 5.471270 4.475240 4.875419 6.844608 13.649816 19 C 5.537696 4.026888 4.471838 6.140622 12.884722 20 C 4.943126 3.333687 3.471455 5.031243 12.089246 21 C 5.698331 4.545965 3.748040 2.370835 9.903037 22 C 6.697880 5.795328 4.840884 1.340269 8.877842 23 C 8.457740 7.939841 6.813625 2.298344 7.751102 24 C 8.847448 7.974457 6.997320 1.333102 6.837547 25 C 10.267804 9.275993 8.359068 2.431120 5.370261 26 C 11.273883 10.442874 9.441954 3.704340 4.818586 27 C 12.588643 11.658966 10.706875 4.843574 3.499152 28 C 12.980685 11.833415 11.003862 5.044183 2.587010 29 C 12.124108 10.823122 10.096307 4.205337 3.500431 30 C 10.756129 9.506092 8.747783 2.824457 4.818318 31 C 14.383365 13.181648 12.384850 6.440754 1.158938 32 H 2.146110 2.093226 3.116600 8.868432 16.324968 33 H 2.146562 3.226738 2.126261 6.605253 14.051155 34 H 3.997920 4.127282 3.593374 5.774659 13.107237 35 H 6.263958 5.357651 5.872414 7.775030 14.332547 36 H 6.181169 4.673518 4.142574 2.546530 9.703360 37 H 9.191857 8.844885 7.663552 3.329790 7.683658 38 H 11.130466 10.506761 9.414612 4.058602 5.616092 39 H 13.392220 12.564135 11.561846 5.802653 3.480639 40 H 12.611688 11.163032 10.545782 4.842896 3.481850 41 H 10.149919 8.756621 8.106751 2.464434 5.634415 42 H 4.202182 2.490794 2.046986 4.754156 11.948099 43 H 3.999124 3.233678 2.077662 4.621478 11.886488 11 12 13 14 15 11 C 0.000000 12 C 2.086393 0.000000 13 C 3.457955 2.513397 0.000000 14 C 4.250302 3.197742 1.545771 0.000000 15 C 3.989949 3.596758 2.541952 1.556275 0.000000 16 C 4.093543 3.718673 3.556163 2.555105 1.394404 17 C 4.500839 4.673738 4.682960 3.816656 2.384408 18 C 4.863178 5.436194 5.062566 4.341907 2.785986 19 C 4.751357 5.340372 4.412385 3.855496 2.432033 20 C 4.288138 4.468186 3.142278 2.575788 1.390621 21 C 5.593812 4.604203 2.499082 1.472201 2.420976 22 C 6.774436 5.506543 3.570035 2.556423 3.601199 23 C 8.793047 7.193742 5.618019 4.707918 5.816934 24 C 8.973157 7.613055 5.676533 4.773015 5.737722 25 C 10.329947 9.038968 6.997465 6.140838 7.011269 26 C 11.446346 10.012013 8.105130 7.266935 8.213957 27 C 12.705376 11.332970 9.341464 8.524960 9.407905 28 C 12.953991 11.763841 9.606946 8.810144 9.560730 29 C 11.985003 10.954744 8.698837 7.913569 8.555636 30 C 10.645857 9.584789 7.359816 6.543395 7.227843 31 C 14.324116 13.171695 10.979455 10.203671 10.913528 32 H 1.077344 3.126068 4.441566 5.200788 4.734814 33 H 3.142970 1.075987 2.840920 3.308319 3.999050 34 H 4.292830 3.505202 3.794690 2.786738 2.175357 35 H 5.617885 6.371064 6.131542 5.423685 3.867440 36 H 5.843556 5.197055 2.902058 2.186559 2.663713 37 H 9.632437 7.922353 6.525936 5.651647 6.776979 38 H 11.429486 9.850611 8.137789 7.307437 8.347771 39 H 13.577562 12.120033 10.214724 9.407322 10.335268 40 H 12.364761 11.489002 9.156320 8.409478 8.928790 41 H 9.931285 9.034574 6.733615 5.937659 6.496289 42 H 3.739876 3.331482 1.083199 2.175994 2.845306 43 H 4.119220 2.785744 1.087990 2.149570 3.470470 16 17 18 19 20 16 C 0.000000 17 C 1.382698 0.000000 18 C 2.428524 1.391982 0.000000 19 C 2.812523 2.398977 1.384545 0.000000 20 C 2.389455 2.707193 2.354576 1.366079 0.000000 21 C 3.544911 4.671365 4.968242 4.267446 2.986926 22 C 4.485018 5.653161 6.070454 5.479726 4.275734 23 C 6.416914 7.611118 8.206435 7.775722 6.633486 24 C 6.530159 7.615004 7.979489 7.378975 6.280891 25 C 7.833392 8.829748 9.075947 8.413235 7.394982 26 C 8.947869 9.982954 10.323359 9.729711 8.700150 27 C 10.171095 11.143438 11.394081 10.755543 9.784024 28 C 10.408989 11.278531 11.359652 10.627037 9.740804 29 C 9.474738 10.277862 10.244125 9.440636 8.599730 30 C 8.152313 9.012022 9.045194 8.261010 7.350634 31 C 11.767373 12.589164 12.609805 11.856845 11.024123 32 H 4.741382 4.865498 5.059392 5.022908 4.821856 33 H 4.043831 5.151992 6.072827 6.034283 5.073120 34 H 1.079263 2.126430 3.392271 3.890253 3.388367 35 H 3.385399 2.127381 1.086086 2.172261 3.360696 36 H 3.944941 4.850854 4.838296 3.897456 2.684057 37 H 7.272644 8.473964 9.147630 8.787239 7.658951 38 H 8.987252 10.092073 10.569603 10.064685 8.989555 39 H 11.047981 12.045687 12.356793 11.760467 10.776209 40 H 9.891663 10.596005 10.423003 9.555004 8.808549 41 H 7.490740 8.279942 8.199442 7.342269 6.474374 42 H 4.063730 5.007699 5.091665 4.187780 2.944468 43 H 4.399294 5.623014 6.100280 5.471601 4.170025 21 22 23 24 25 21 C 0.000000 22 C 1.377031 0.000000 23 C 3.775997 2.414189 0.000000 24 C 3.515777 2.217896 1.403296 0.000000 25 C 4.792890 3.597929 2.550866 1.467540 0.000000 26 C 6.003879 4.715511 3.011742 2.499646 1.397089 27 C 7.200364 5.970703 4.392917 3.765149 2.413190 28 C 7.395212 6.315230 5.203238 4.250575 2.783252 29 C 6.457017 5.537964 4.959372 3.745581 2.413781 30 C 5.094091 4.157618 3.788015 2.470840 1.398100 31 C 8.773973 7.727870 6.605881 5.678623 4.211323 32 H 6.504678 7.735636 9.813645 9.942989 11.276722 33 H 4.632418 5.292262 6.672874 7.269146 8.718582 34 H 3.875616 4.592103 6.228433 6.571319 7.937371 35 H 6.004625 7.067286 9.152838 8.894919 9.931941 36 H 1.080720 2.083618 4.442528 3.855082 4.913368 37 H 4.819405 3.473636 1.077453 2.231855 2.932585 38 H 6.181755 4.825582 2.703883 2.735731 2.159377 39 H 8.130995 6.855235 5.044077 4.638294 3.393204 40 H 6.939130 6.179610 5.901764 4.610900 3.394509 41 H 4.468232 3.771915 4.060661 2.659608 2.142538 42 H 2.685604 3.870349 6.058690 5.876375 7.072539 43 H 2.814100 3.532919 5.242702 5.442041 6.764569 26 27 28 29 30 26 C 0.000000 27 C 1.382282 0.000000 28 C 2.403217 1.397376 0.000000 29 C 2.786031 2.424133 1.398187 0.000000 30 C 2.413126 2.784954 2.402446 1.381216 0.000000 31 C 3.707905 2.444952 1.428072 2.446515 3.707716 32 H 12.427036 13.667060 13.862571 12.847246 11.524564 33 H 9.578575 10.929647 11.477767 10.778226 9.407226 34 H 8.936516 10.214285 10.591969 9.771187 8.429770 35 H 11.176268 12.202402 12.115344 10.982465 9.837041 36 H 6.234119 7.305037 7.295320 6.209391 4.912511 37 H 2.873813 4.203472 5.248264 5.289532 4.304204 38 H 1.080227 2.124276 3.375766 3.866165 3.399087 39 H 2.140977 1.079847 2.151356 3.401722 3.864783 40 H 3.866042 3.401503 2.151823 1.080032 2.141060 41 H 3.387592 3.864566 3.385429 2.139658 1.079689 42 H 8.263371 9.414528 9.532779 8.526178 7.240965 43 H 7.757598 9.012894 9.384144 8.587827 7.262713 31 32 33 34 35 31 C 0.000000 32 H 15.216847 0.000000 33 H 12.897667 4.154735 0.000000 34 H 11.976706 5.020148 3.580700 0.000000 35 H 13.322940 5.647826 7.029439 4.248328 0.000000 36 H 8.611896 6.654754 5.399930 4.510191 5.823771 37 H 6.578230 10.670414 7.296452 6.975560 10.078689 38 H 4.567215 12.444000 9.312282 8.847275 11.450554 39 H 2.665422 14.560060 11.651082 11.023069 13.166757 40 H 2.667023 13.173420 11.399771 10.287781 11.103473 41 H 4.583176 10.762241 8.967342 7.882174 8.977072 42 H 10.856410 4.579471 3.826794 4.529203 6.125512 43 H 10.760586 5.143825 2.778697 4.442993 7.176230 36 37 38 39 40 36 H 0.000000 37 H 5.517106 0.000000 38 H 6.583319 2.202352 0.000000 39 H 8.301302 4.644038 2.446502 0.000000 40 H 6.535132 6.311016 4.946142 4.292132 0.000000 41 H 4.108802 4.786301 4.288501 4.944408 2.472488 42 H 2.669150 7.028293 8.424197 10.339337 8.871769 43 H 3.369833 6.063094 7.700057 9.824619 9.127076 41 42 43 41 H 0.000000 42 H 6.513672 0.000000 43 H 6.760304 1.779833 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3346812 0.0585050 0.0556697 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0178212882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.9826439579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001545 0.000890 -0.001422 Rot= 1.000000 -0.000038 0.000004 -0.000047 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3445 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 224. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80608732 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000155127 0.000022188 0.000100321 2 9 -0.000014255 -0.000044535 0.000029357 3 9 0.000050199 -0.000030658 -0.000077567 4 8 -0.000141475 -0.000179372 0.000120865 5 1 0.000092774 0.000030008 -0.000058998 6 7 0.000115932 -0.000107945 -0.000060533 7 7 0.000061201 0.000030906 0.000021562 8 7 -0.000010717 0.000048908 -0.000080322 9 7 -0.000022258 -0.000036910 -0.000098241 10 7 -0.000026908 0.000010341 0.000057121 11 6 -0.000135461 0.000032890 0.000107382 12 6 -0.000071324 0.000012338 -0.000052925 13 6 -0.000031790 -0.000092069 0.000030392 14 6 -0.000191028 0.000381528 -0.000047734 15 6 0.000026046 -0.000154714 -0.000094621 16 6 0.000082610 0.000116678 0.000012140 17 6 -0.000011115 0.000000052 -0.000104326 18 6 0.000028672 0.000100206 0.000007946 19 6 0.000032412 -0.000142108 0.000107276 20 6 -0.000007241 0.000110035 -0.000052171 21 6 0.000071642 -0.000142864 0.000069739 22 6 0.000171820 0.000047661 -0.000079178 23 6 0.000128007 0.000037974 -0.000037637 24 6 -0.000081833 -0.000081910 0.000130615 25 6 -0.000005781 0.000028334 0.000015871 26 6 0.000016818 -0.000059100 -0.000043876 27 6 -0.000023874 -0.000001455 0.000098066 28 6 -0.000014966 -0.000029054 0.000017349 29 6 -0.000009483 0.000073889 0.000010471 30 6 0.000030945 -0.000037755 -0.000013863 31 6 0.000059865 -0.000017313 -0.000094249 32 1 -0.000008478 -0.000014989 0.000014723 33 1 0.000020926 0.000044474 -0.000016207 34 1 0.000024983 0.000006072 0.000058824 35 1 0.000004003 -0.000021784 0.000021959 36 1 -0.000063077 -0.000028225 -0.000006307 37 1 -0.000000102 -0.000001985 -0.000014175 38 1 -0.000013034 0.000038676 0.000017014 39 1 0.000005571 0.000011042 -0.000023042 40 1 0.000010176 -0.000026066 -0.000010488 41 1 -0.000004498 0.000001471 0.000015228 42 1 -0.000007880 0.000010023 -0.000009145 43 1 0.000017106 0.000055115 0.000011385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381528 RMS 0.000074772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243348 RMS 0.000051944 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 DE= -1.28D-05 DEPred=-1.36D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.5953D-01 7.5500D-02 Trust test= 9.37D-01 RLast= 2.52D-02 DXMaxT set to 1.54D-01 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00351 0.00776 0.01099 0.01202 0.01229 Eigenvalues --- 0.01329 0.01467 0.01629 0.01711 0.01733 Eigenvalues --- 0.01813 0.01843 0.01873 0.02059 0.02088 Eigenvalues --- 0.02121 0.02123 0.02125 0.02184 0.02188 Eigenvalues --- 0.02192 0.02225 0.02225 0.02248 0.02256 Eigenvalues --- 0.02259 0.02259 0.02289 0.02295 0.02356 Eigenvalues --- 0.02369 0.02497 0.02521 0.02550 0.02802 Eigenvalues --- 0.03388 0.04972 0.05511 0.06622 0.06861 Eigenvalues --- 0.08090 0.08348 0.09197 0.11687 0.12593 Eigenvalues --- 0.15761 0.15976 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16024 0.16051 Eigenvalues --- 0.16144 0.17307 0.18869 0.22003 0.22043 Eigenvalues --- 0.22728 0.22963 0.23473 0.23502 0.23543 Eigenvalues --- 0.23762 0.24009 0.24408 0.24927 0.24952 Eigenvalues --- 0.24989 0.24996 0.25284 0.25686 0.25868 Eigenvalues --- 0.27862 0.28121 0.28953 0.30911 0.34551 Eigenvalues --- 0.34822 0.34920 0.35429 0.35577 0.35711 Eigenvalues --- 0.35814 0.35880 0.35924 0.35950 0.35992 Eigenvalues --- 0.36037 0.36302 0.36364 0.36387 0.37328 Eigenvalues --- 0.40135 0.41240 0.42146 0.42267 0.42931 Eigenvalues --- 0.43600 0.43759 0.44906 0.46097 0.46155 Eigenvalues --- 0.46849 0.47117 0.47294 0.47358 0.48699 Eigenvalues --- 0.48990 0.50201 0.51843 0.52313 0.52382 Eigenvalues --- 0.53697 0.54190 0.54641 0.56461 0.56991 Eigenvalues --- 0.60459 0.65389 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.38071414D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03412 0.12364 -0.07824 -0.13741 0.05788 Iteration 1 RMS(Cart)= 0.00590713 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33859 0.00000 0.00032 0.00001 0.00034 3.33892 R2 3.17023 -0.00005 0.00029 -0.00016 0.00014 3.17037 R3 2.54891 0.00001 -0.00028 0.00006 -0.00022 2.54869 R4 2.60215 -0.00003 -0.00023 -0.00003 -0.00026 2.60189 R5 1.82380 -0.00009 0.00000 -0.00019 -0.00018 1.82362 R6 2.65964 0.00015 0.00047 0.00032 0.00079 2.66044 R7 2.56465 0.00004 0.00004 0.00010 0.00014 2.56480 R8 2.49022 -0.00001 -0.00002 -0.00024 -0.00026 2.48996 R9 2.55379 -0.00005 0.00018 -0.00034 -0.00016 2.55364 R10 2.48903 -0.00003 -0.00006 -0.00006 -0.00011 2.48891 R11 2.53977 0.00002 0.00006 0.00012 0.00018 2.53996 R12 2.71935 0.00004 -0.00006 0.00003 -0.00003 2.71931 R13 2.53274 0.00002 -0.00023 0.00013 -0.00011 2.53263 R14 2.51920 0.00013 0.00002 0.00027 0.00030 2.51949 R15 2.19008 0.00006 0.00001 0.00005 0.00005 2.19013 R16 2.03588 -0.00002 0.00001 -0.00012 -0.00012 2.03577 R17 2.03332 -0.00005 -0.00003 -0.00012 -0.00015 2.03317 R18 2.92108 -0.00002 -0.00008 0.00002 -0.00006 2.92102 R19 2.04695 0.00001 -0.00002 -0.00002 -0.00004 2.04691 R20 2.05600 -0.00002 -0.00004 -0.00007 -0.00011 2.05589 R21 2.94093 -0.00010 0.00018 -0.00056 -0.00038 2.94055 R22 2.78206 0.00002 -0.00008 0.00015 0.00008 2.78213 R23 2.63504 -0.00015 -0.00008 -0.00030 -0.00038 2.63466 R24 2.62789 -0.00002 0.00027 -0.00022 0.00005 2.62794 R25 2.61292 0.00001 0.00005 0.00001 0.00006 2.61298 R26 2.03951 -0.00001 0.00002 -0.00004 -0.00002 2.03949 R27 2.63046 0.00003 0.00033 0.00004 0.00037 2.63084 R28 2.61641 -0.00001 -0.00041 0.00008 -0.00034 2.61607 R29 2.05241 -0.00003 -0.00005 -0.00008 -0.00012 2.05228 R30 2.58152 -0.00013 -0.00034 -0.00022 -0.00057 2.58095 R31 2.60221 0.00003 -0.00017 0.00018 0.00001 2.60222 R32 2.04227 -0.00003 -0.00002 -0.00002 -0.00004 2.04223 R33 2.65185 -0.00004 -0.00020 -0.00007 -0.00027 2.65158 R34 2.03609 -0.00001 -0.00004 -0.00001 -0.00006 2.03603 R35 2.77325 0.00004 0.00005 0.00014 0.00019 2.77344 R36 2.64012 0.00003 0.00002 0.00007 0.00010 2.64022 R37 2.64203 -0.00002 0.00015 -0.00007 0.00009 2.64211 R38 2.61213 0.00005 -0.00014 0.00014 0.00001 2.61214 R39 2.04133 -0.00004 -0.00001 -0.00013 -0.00014 2.04119 R40 2.64066 -0.00001 0.00011 -0.00004 0.00007 2.64072 R41 2.04061 -0.00003 -0.00000 -0.00007 -0.00008 2.04054 R42 2.64219 0.00002 0.00003 0.00004 0.00007 2.64226 R43 2.69866 -0.00004 -0.00009 -0.00011 -0.00020 2.69847 R44 2.61012 0.00001 -0.00013 0.00003 -0.00010 2.61002 R45 2.04096 -0.00003 0.00002 -0.00008 -0.00007 2.04090 R46 2.04032 -0.00001 -0.00004 -0.00002 -0.00007 2.04025 A1 1.55269 0.00008 -0.00041 0.00047 0.00006 1.55275 A2 1.90735 -0.00001 0.00001 -0.00013 -0.00013 1.90723 A3 1.78910 -0.00009 0.00036 -0.00091 -0.00056 1.78854 A4 1.78514 -0.00004 0.00036 -0.00093 -0.00057 1.78457 A5 1.91588 0.00001 -0.00020 0.00042 0.00023 1.91610 A6 2.10735 -0.00010 -0.00009 -0.00048 -0.00057 2.10679 A7 2.25342 0.00008 0.00032 0.00000 0.00032 2.25375 A8 1.95687 0.00009 -0.00038 0.00068 0.00029 1.95716 A9 2.01018 0.00008 -0.00042 0.00114 0.00072 2.01090 A10 2.15108 -0.00004 0.00022 -0.00057 -0.00035 2.15072 A11 2.12191 -0.00003 0.00019 -0.00057 -0.00037 2.12153 A12 1.92436 0.00003 -0.00010 0.00027 0.00018 1.92453 A13 2.21959 -0.00001 0.00013 -0.00019 -0.00007 2.21953 A14 2.13923 -0.00003 -0.00003 -0.00008 -0.00011 2.13912 A15 1.93025 -0.00002 -0.00008 -0.00002 -0.00010 1.93015 A16 1.87913 -0.00003 0.00004 -0.00052 -0.00048 1.87865 A17 1.91688 0.00005 0.00021 0.00044 0.00066 1.91754 A18 1.92842 -0.00003 -0.00032 -0.00019 -0.00051 1.92791 A19 1.88749 0.00005 0.00020 0.00044 0.00064 1.88814 A20 1.92195 -0.00002 -0.00006 -0.00016 -0.00022 1.92173 A21 1.83161 0.00014 0.00008 0.00003 0.00011 1.83171 A22 1.95208 -0.00001 0.00011 0.00019 0.00031 1.95239 A23 1.95832 -0.00013 -0.00081 0.00019 -0.00062 1.95770 A24 1.92087 -0.00023 0.00010 -0.00095 -0.00085 1.92003 A25 1.95090 -0.00004 0.00021 -0.00038 -0.00017 1.95073 A26 1.85203 0.00024 0.00031 0.00085 0.00116 1.85319 A27 2.09230 -0.00002 -0.00003 0.00046 0.00042 2.09272 A28 2.12527 -0.00000 -0.00010 -0.00056 -0.00067 2.12460 A29 2.06259 0.00002 0.00009 0.00004 0.00013 2.06272 A30 2.06504 0.00005 0.00016 0.00016 0.00032 2.06535 A31 2.14032 -0.00009 -0.00012 -0.00033 -0.00045 2.13986 A32 2.07621 0.00004 -0.00007 0.00021 0.00014 2.07635 A33 2.06201 -0.00003 0.00002 -0.00016 -0.00014 2.06187 A34 2.08837 0.00010 0.00007 0.00035 0.00042 2.08878 A35 2.13188 -0.00007 -0.00004 -0.00027 -0.00032 2.13156 A36 2.08640 -0.00003 -0.00058 0.00006 -0.00052 2.08588 A37 2.05539 -0.00000 0.00037 -0.00016 0.00021 2.05560 A38 2.14050 0.00003 0.00022 0.00006 0.00029 2.14078 A39 2.05500 0.00005 0.00105 -0.00004 0.00101 2.05600 A40 2.03486 -0.00000 0.00045 -0.00037 0.00008 2.03495 A41 2.08631 0.00003 0.00026 0.00031 0.00058 2.08688 A42 2.16110 -0.00003 -0.00070 -0.00000 -0.00070 2.16040 A43 2.22637 0.00008 -0.00065 0.00104 0.00040 2.22677 A44 2.04242 -0.00003 0.00046 -0.00063 -0.00017 2.04225 A45 2.01434 -0.00006 0.00019 -0.00041 -0.00023 2.01411 A46 1.96856 -0.00012 0.00046 -0.00075 -0.00029 1.96827 A47 2.19275 0.00012 -0.00047 0.00086 0.00038 2.19313 A48 2.12048 -0.00000 -0.00001 -0.00005 -0.00005 2.12042 A49 1.95281 0.00002 0.00012 -0.00003 0.00009 1.95290 A50 2.10083 -0.00002 -0.00008 -0.00002 -0.00010 2.10072 A51 2.22953 0.00000 -0.00004 0.00004 0.00000 2.22953 A52 1.99383 -0.00007 0.00022 -0.00038 -0.00016 1.99367 A53 2.10123 0.00002 -0.00016 0.00017 0.00001 2.10124 A54 2.18807 0.00005 -0.00006 0.00021 0.00016 2.18822 A55 2.12062 0.00003 -0.00009 0.00020 0.00010 2.12072 A56 2.07897 -0.00003 0.00009 -0.00015 -0.00006 2.07891 A57 2.08360 -0.00000 0.00001 -0.00005 -0.00004 2.08356 A58 2.10331 -0.00000 -0.00001 0.00003 0.00002 2.10334 A59 2.10783 0.00001 0.00002 0.00008 0.00011 2.10794 A60 2.07202 -0.00001 -0.00002 -0.00011 -0.00013 2.07190 A61 2.08858 -0.00002 -0.00000 -0.00007 -0.00007 2.08851 A62 2.09996 0.00000 -0.00005 0.00002 -0.00003 2.09993 A63 2.09464 0.00001 0.00006 0.00005 0.00011 2.09475 A64 2.09885 0.00002 0.00003 0.00007 0.00010 2.09895 A65 2.09156 -0.00001 -0.00002 -0.00006 -0.00008 2.09148 A66 2.09278 -0.00001 -0.00001 -0.00001 -0.00002 2.09276 A67 2.08779 -0.00001 -0.00003 -0.00005 -0.00008 2.08771 A68 2.09396 0.00001 0.00004 0.00007 0.00011 2.09407 A69 2.10144 -0.00000 -0.00001 -0.00002 -0.00003 2.10141 A70 2.10424 0.00002 0.00000 0.00007 0.00008 2.10431 A71 2.07937 0.00000 -0.00001 0.00003 0.00001 2.07938 A72 2.09958 -0.00002 0.00001 -0.00010 -0.00009 2.09949 A73 3.14214 -0.00002 -0.00090 0.00068 -0.00022 3.14192 A74 3.14166 -0.00003 -0.00014 -0.00098 -0.00111 3.14055 D1 -0.00417 -0.00006 0.00107 -0.00346 -0.00239 -0.00656 D2 3.08091 -0.00003 0.00062 -0.00226 -0.00164 3.07927 D3 0.00054 0.00005 -0.00110 0.00328 0.00218 0.00272 D4 3.13601 0.00001 -0.00046 0.00084 0.00038 3.13640 D5 -2.85164 0.00009 0.00011 0.00325 0.00336 -2.84829 D6 -0.76941 -0.00010 0.00034 0.00223 0.00257 -0.76684 D7 1.30957 0.00012 0.00026 0.00358 0.00384 1.31341 D8 0.00225 0.00007 0.00105 0.00047 0.00151 0.00377 D9 3.13661 0.00001 -0.00030 0.00066 0.00036 3.13697 D10 -0.01058 -0.00005 -0.00052 -0.00058 -0.00109 -0.01167 D11 3.13315 -0.00001 -0.00022 0.00019 -0.00002 3.13313 D12 -0.01301 0.00002 0.00071 -0.00022 0.00049 -0.01252 D13 -3.04275 0.00002 0.00036 0.00024 0.00061 -3.04214 D14 0.00666 -0.00006 -0.00110 -0.00016 -0.00126 0.00540 D15 -3.12783 0.00000 0.00022 -0.00035 -0.00013 -3.12796 D16 0.01560 0.00002 -0.00012 0.00054 0.00042 0.01603 D17 -3.12801 -0.00002 -0.00040 -0.00019 -0.00059 -3.12860 D18 3.03325 0.00001 0.00022 -0.00001 0.00022 3.03346 D19 -0.11036 -0.00003 -0.00006 -0.00074 -0.00079 -0.11116 D20 1.76151 -0.00007 -0.00033 -0.00128 -0.00161 1.75990 D21 -0.34695 0.00000 0.00008 -0.00071 -0.00063 -0.34759 D22 -2.43974 0.00002 0.00000 -0.00046 -0.00046 -2.44020 D23 -1.24429 -0.00007 -0.00071 -0.00074 -0.00145 -1.24574 D24 2.93043 0.00000 -0.00030 -0.00017 -0.00047 2.92996 D25 0.83764 0.00002 -0.00037 0.00008 -0.00029 0.83735 D26 0.00677 0.00004 -0.00073 0.00265 0.00192 0.00869 D27 -3.08095 0.00002 -0.00028 0.00147 0.00119 -3.07977 D28 -0.00645 -0.00000 -0.00012 -0.00012 -0.00024 -0.00669 D29 -3.13765 -0.00002 0.00012 -0.00081 -0.00069 -3.13834 D30 1.20923 0.00009 0.00532 0.00071 0.00603 1.21526 D31 -0.89379 0.00013 0.00509 0.00096 0.00605 -0.88774 D32 -2.94713 -0.00000 0.00451 0.00075 0.00525 -2.94188 D33 -2.99507 0.00001 0.00512 -0.00007 0.00505 -2.99002 D34 1.18510 0.00006 0.00489 0.00018 0.00507 1.19017 D35 -0.86825 -0.00008 0.00431 -0.00003 0.00427 -0.86397 D36 -0.89037 0.00001 0.00498 -0.00010 0.00488 -0.88549 D37 -2.99338 0.00005 0.00475 0.00015 0.00490 -2.98849 D38 1.23645 -0.00008 0.00417 -0.00007 0.00410 1.24056 D39 -0.06589 0.00002 -0.00148 0.00077 -0.00070 -0.06659 D40 -3.12246 0.00006 -0.00082 0.00175 0.00093 -3.12153 D41 1.96288 0.00005 -0.00125 0.00033 -0.00092 1.96196 D42 -1.09370 0.00009 -0.00059 0.00132 0.00072 -1.09298 D43 -2.20664 0.00003 -0.00075 -0.00014 -0.00089 -2.20753 D44 1.01997 0.00006 -0.00010 0.00084 0.00074 1.02071 D45 0.09911 0.00003 0.00001 0.00235 0.00237 0.10148 D46 -3.03055 0.00002 -0.00021 0.00201 0.00181 -3.02874 D47 -1.95306 -0.00004 0.00031 0.00244 0.00275 -1.95030 D48 1.20047 -0.00005 0.00009 0.00210 0.00219 1.20266 D49 2.23591 0.00010 -0.00013 0.00327 0.00315 2.23906 D50 -0.89375 0.00009 -0.00035 0.00293 0.00259 -0.89117 D51 -3.08722 0.00001 0.00018 0.00056 0.00074 -3.08648 D52 -0.00746 0.00003 -0.00041 0.00125 0.00084 -0.00662 D53 -0.02762 -0.00003 -0.00047 -0.00041 -0.00088 -0.02850 D54 3.05215 -0.00000 -0.00106 0.00027 -0.00078 3.05136 D55 0.04051 0.00005 -0.00083 0.00136 0.00053 0.04105 D56 3.13572 0.00000 -0.00031 -0.00014 -0.00045 3.13528 D57 -3.01746 0.00009 -0.00018 0.00231 0.00213 -3.01533 D58 0.07775 0.00003 0.00034 0.00081 0.00115 0.07890 D59 3.13537 0.00003 -0.00076 0.00178 0.00102 3.13639 D60 -0.05289 0.00000 0.00022 -0.00016 0.00006 -0.05283 D61 0.05328 0.00001 -0.00019 0.00114 0.00095 0.05424 D62 -3.13498 -0.00001 0.00079 -0.00080 -0.00001 -3.13499 D63 -3.10103 -0.00001 0.00110 -0.00158 -0.00048 -3.10151 D64 0.08480 -0.00001 0.00066 -0.00069 -0.00003 0.08477 D65 0.08792 0.00002 0.00010 0.00041 0.00051 0.08843 D66 -3.00944 0.00002 -0.00033 0.00130 0.00097 -3.00848 D67 -0.03874 -0.00001 -0.00022 -0.00006 -0.00028 -0.03902 D68 3.05637 -0.00002 0.00024 -0.00100 -0.00076 3.05561 D69 3.05023 -0.00007 0.00054 -0.00212 -0.00158 3.04866 D70 -0.04369 -0.00001 0.00001 -0.00057 -0.00056 -0.04424 D71 0.09166 -0.00004 -0.00038 -0.00157 -0.00195 0.08971 D72 -3.11104 -0.00002 -0.00086 -0.00028 -0.00114 -3.11219 D73 -3.06170 -0.00004 -0.00016 -0.00123 -0.00140 -3.06310 D74 0.01878 -0.00001 -0.00064 0.00005 -0.00059 0.01819 D75 0.00323 -0.00004 0.00096 -0.00258 -0.00163 0.00160 D76 3.13383 -0.00003 0.00070 -0.00186 -0.00115 3.13267 D77 -3.13169 0.00000 0.00025 0.00008 0.00033 -3.13136 D78 -0.00109 0.00001 0.00000 0.00081 0.00081 -0.00028 D79 -3.07012 -0.00001 -0.00039 -0.00093 -0.00132 -3.07144 D80 0.07215 -0.00001 -0.00036 -0.00095 -0.00132 0.07084 D81 0.08309 -0.00002 -0.00012 -0.00170 -0.00182 0.08127 D82 -3.05782 -0.00002 -0.00010 -0.00172 -0.00182 -3.05963 D83 -3.13850 0.00000 -0.00002 0.00007 0.00005 -3.13845 D84 0.00908 -0.00000 -0.00001 -0.00011 -0.00013 0.00895 D85 0.00241 0.00000 -0.00004 0.00009 0.00004 0.00245 D86 -3.13320 -0.00000 -0.00004 -0.00009 -0.00013 -3.13333 D87 3.13870 0.00000 0.00002 -0.00006 -0.00003 3.13866 D88 -0.00141 0.00000 -0.00004 0.00006 0.00003 -0.00138 D89 -0.00223 -0.00000 0.00005 -0.00008 -0.00003 -0.00226 D90 3.14085 0.00000 -0.00001 0.00004 0.00003 3.14088 D91 -0.00080 -0.00000 0.00001 -0.00004 -0.00003 -0.00083 D92 -3.14066 -0.00000 0.00001 -0.00008 -0.00007 -3.14073 D93 3.13492 0.00000 0.00000 0.00014 0.00014 3.13507 D94 -0.00493 0.00000 0.00001 0.00009 0.00010 -0.00483 D95 -0.00100 0.00000 0.00002 -0.00002 -0.00001 -0.00101 D96 3.14107 0.00000 -0.00001 -0.00000 -0.00001 3.14106 D97 3.13886 0.00000 0.00002 0.00002 0.00004 3.13889 D98 -0.00226 0.00000 -0.00001 0.00004 0.00003 -0.00223 D99 0.00118 0.00000 -0.00002 0.00003 0.00002 0.00120 D100 -3.14133 0.00000 -0.00001 0.00002 0.00001 -3.14132 D101 -3.14089 -0.00000 0.00001 0.00001 0.00002 -3.14087 D102 -0.00022 -0.00000 0.00002 -0.00000 0.00002 -0.00020 D103 0.00045 0.00000 -0.00002 0.00002 0.00000 0.00045 D104 3.14054 -0.00000 0.00004 -0.00011 -0.00006 3.14047 D105 -3.14022 0.00000 -0.00003 0.00003 0.00001 -3.14022 D106 -0.00013 -0.00000 0.00003 -0.00009 -0.00006 -0.00019 Item Value Threshold Converged? Maximum Force 0.000243 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.032552 0.000006 NO RMS Displacement 0.005908 0.000004 NO Predicted change in Energy=-3.165724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230404 5.340702 7.762699 2 9 0 -0.205282 7.372461 1.426466 3 9 0 3.007582 10.094844 4.849440 4 8 0 2.757818 5.894211 5.088816 5 1 0 1.814127 5.705102 5.018493 6 7 0 4.873707 6.229515 1.524174 7 7 0 4.824202 8.233178 2.564747 8 7 0 4.704192 7.227520 3.459360 9 7 0 1.903480 7.715171 8.765839 10 7 0 -0.138748 9.174531 15.921086 11 6 0 4.926362 7.582054 1.424445 12 6 0 4.724046 6.045273 2.820246 13 6 0 4.442823 7.505511 4.846849 14 6 0 2.947786 7.286644 5.172843 15 6 0 2.061788 8.055121 4.150192 16 6 0 1.274064 7.347482 3.243255 17 6 0 0.550587 8.061336 2.305740 18 6 0 0.538651 9.453275 2.282802 19 6 0 1.351882 10.156689 3.154774 20 6 0 2.104835 9.440832 4.041321 21 6 0 2.595237 7.816280 6.500505 22 6 0 2.233914 7.101881 7.620912 23 6 0 1.791133 5.501665 9.373836 24 6 0 1.659467 6.847508 9.748283 25 6 0 1.276895 7.324755 11.082390 26 6 0 1.096565 6.441597 12.149872 27 6 0 0.732490 6.913266 13.397145 28 6 0 0.544748 8.284480 13.590235 29 6 0 0.724913 9.176684 12.528847 30 6 0 1.088508 8.695033 11.286503 31 6 0 0.167982 8.775641 14.877053 32 1 0 5.050495 8.100556 0.488345 33 1 0 4.630482 5.106120 3.336786 34 1 0 1.251766 6.268967 3.210135 35 1 0 -0.149787 9.942334 1.599928 36 1 0 2.608527 8.890286 6.619871 37 1 0 1.637637 4.628649 9.986306 38 1 0 1.243562 5.379482 12.019363 39 1 0 0.594744 6.227955 14.220162 40 1 0 0.578866 10.235572 12.683190 41 1 0 1.229528 9.374095 10.459073 42 1 0 4.724512 8.534511 5.034152 43 1 0 5.028513 6.837235 5.474520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085792 0.000000 3 F 5.629649 5.426842 0.000000 4 O 2.781041 4.937407 4.214855 0.000000 5 H 2.799418 4.445307 4.552224 0.965018 0.000000 6 N 6.833465 5.206918 5.429603 4.158857 4.674003 7 N 6.489446 5.228023 3.462041 4.013930 4.633852 8 N 5.310220 5.315694 3.610035 2.867266 3.619548 9 N 2.598321 7.643999 4.713816 4.191216 4.253347 10 N 9.320430 14.606365 11.546762 11.682837 11.606773 11 C 7.243295 5.135922 4.661161 4.580285 5.111373 12 C 5.580548 5.291722 4.843852 3.005875 3.662736 13 C 4.252455 5.772486 2.960501 2.343945 3.190764 14 C 3.317933 4.897402 2.827394 1.407842 1.951994 15 C 4.521804 3.608921 2.354559 2.456625 2.517513 16 C 5.036578 2.343035 3.623936 2.778420 2.478013 17 C 6.324716 1.348707 4.079508 4.160987 3.808858 18 C 7.057234 2.369923 3.618683 5.046321 4.812447 19 C 6.722983 3.628187 2.370034 4.887320 4.848066 20 C 5.538546 4.056140 1.376859 3.755284 3.872345 21 C 2.802628 5.812552 2.843923 2.390324 2.695100 22 C 1.766881 6.662886 4.151800 2.853849 2.983252 23 C 1.677686 8.405132 6.561037 4.410213 4.360153 24 C 2.557143 8.544326 6.030031 4.881167 4.868257 25 C 3.983214 9.769135 7.036926 6.337391 6.299423 26 C 4.663137 10.842175 8.384182 7.274470 7.205129 27 C 6.038517 12.016132 9.400093 8.612129 8.534132 28 C 6.742954 12.220949 9.259830 9.104130 9.040977 29 C 6.300590 11.286424 8.063925 8.382208 8.345280 30 C 4.997265 10.032119 6.861348 7.003037 6.982418 31 C 8.164951 13.528730 10.505077 10.527083 10.456060 32 H 8.275623 5.388263 5.212468 5.593626 6.060901 33 H 5.040250 5.671881 5.459789 2.682828 3.334483 34 H 4.748183 2.553852 4.517471 2.436817 1.975943 35 H 8.051091 2.576318 4.533384 6.083897 5.787718 36 H 3.748144 6.098588 2.178217 3.367920 3.652517 37 H 2.408905 9.175823 7.625184 5.180914 5.086164 38 H 4.369731 10.875688 8.760948 7.112693 7.031625 39 H 6.720226 12.869678 10.420415 9.389982 9.296827 40 H 7.134323 11.641569 8.202811 9.014975 8.988804 41 H 4.953831 9.362329 5.928654 6.579128 6.588108 42 H 4.885280 6.218410 2.327360 3.292728 4.059081 43 H 3.912134 6.638208 3.884186 2.488798 3.438308 6 7 8 9 10 6 N 0.000000 7 N 2.258298 0.000000 8 N 2.183964 1.351326 0.000000 9 N 7.966877 6.874044 6.020009 0.000000 10 N 15.526394 14.279664 13.510719 7.582743 0.000000 11 C 1.357233 1.317076 2.077483 7.940504 15.438391 12 C 1.317629 2.205048 1.344087 6.789273 14.320302 13 C 3.585248 2.425477 1.438999 4.674473 12.100212 14 C 4.259047 3.349482 2.454482 3.766142 11.340879 15 C 4.258602 3.190026 2.853851 4.630856 12.027028 16 C 4.142767 3.721332 3.439022 5.570484 12.886487 17 C 4.759809 4.284904 4.390732 6.609314 13.678159 18 C 5.455351 4.464759 4.867238 6.849346 13.657942 19 C 5.521305 4.013108 4.462151 6.144047 12.890513 20 C 4.931048 3.321694 3.463247 5.033837 12.092700 21 C 5.698519 4.542277 3.747385 2.370757 9.902872 22 C 6.700727 5.792601 4.841133 1.340212 8.877967 23 C 8.464587 7.938789 6.815095 2.298237 7.751185 24 C 8.851510 7.971124 6.997522 1.333259 6.837552 25 C 10.271129 9.271399 8.358612 2.431346 5.370168 26 C 11.279062 10.439332 9.442333 3.704698 4.818400 27 C 12.593039 11.654403 10.706668 4.843890 3.498951 28 C 12.982781 11.826991 11.002398 5.044310 2.586934 29 C 12.124403 10.815621 10.094033 4.205387 3.500457 30 C 10.756839 9.499355 8.745910 2.824546 4.818240 31 C 14.384922 13.174502 12.382955 6.440768 1.158966 32 H 2.145924 2.092903 3.115934 8.863922 16.317204 33 H 2.146331 3.226773 2.126217 6.611982 14.059237 34 H 3.995307 4.127584 3.591683 5.777723 13.112746 35 H 6.247100 5.347210 5.864198 7.779874 14.341729 36 H 6.178744 4.667444 4.140705 2.546206 9.702624 37 H 9.200142 8.844567 7.665437 3.329690 7.683892 38 H 11.137752 10.504967 9.416202 4.059108 5.615748 39 H 13.397674 12.560173 11.562074 5.802952 3.480440 40 H 12.610226 11.154163 10.542567 4.842795 3.482061 41 H 10.148933 8.748929 8.104138 2.464403 5.634323 42 H 4.201811 2.489719 2.046609 4.749213 11.940949 43 H 3.999815 3.233755 2.078070 4.622703 11.886727 11 12 13 14 15 11 C 0.000000 12 C 2.085878 0.000000 13 C 3.457242 2.513664 0.000000 14 C 4.248826 3.198564 1.545739 0.000000 15 C 3.982369 3.591081 2.541009 1.556074 0.000000 16 C 4.086854 3.711747 3.554929 2.555065 1.394200 17 C 4.489298 4.663366 4.681418 3.816673 2.384485 18 C 4.846674 5.424099 5.060699 4.341724 2.786023 19 C 4.732831 5.327959 4.409737 3.854436 2.431340 20 C 4.273652 4.458824 3.140148 2.575158 1.390648 21 C 5.590652 4.605714 2.498945 1.472240 2.421897 22 C 6.773186 5.510315 3.568980 2.556715 3.603358 23 C 8.794914 7.200489 5.616090 4.708751 5.820641 24 C 8.972092 7.617935 5.674865 4.773600 5.740977 25 C 10.327667 9.043392 6.995551 6.141341 7.014618 26 C 11.445644 10.017865 8.103301 7.267741 8.217664 27 C 12.703597 11.338286 9.339426 8.525614 9.411536 28 C 12.949841 11.767465 9.604611 8.810377 9.563913 29 C 11.979264 10.956995 8.696480 7.913546 8.558447 30 C 10.640866 9.587277 7.357685 6.543494 7.230747 31 C 14.319200 13.174947 10.976906 10.203730 10.916556 32 H 1.077282 3.125463 4.440710 5.198880 4.726896 33 H 3.142427 1.075907 2.841230 3.310175 3.994549 34 H 4.291334 3.501255 3.793510 2.786463 2.174899 35 H 5.600804 6.358499 6.129655 5.423410 3.867361 36 H 5.837490 5.196795 2.902731 2.186471 2.663784 37 H 9.635548 7.930017 6.523758 5.652509 6.780918 38 H 11.430951 9.858033 8.136352 7.308658 8.351790 39 H 13.576704 12.126113 10.212681 9.408061 10.339007 40 H 12.357233 11.489943 9.153777 8.409118 8.931153 41 H 9.924842 9.035729 6.731562 5.937515 6.498795 42 H 3.738703 3.331319 1.083177 2.175583 2.846278 43 H 4.119259 2.786588 1.087932 2.149976 3.469660 16 17 18 19 20 16 C 0.000000 17 C 1.382730 0.000000 18 C 2.428511 1.392179 0.000000 19 C 2.811677 2.398632 1.384367 0.000000 20 C 2.389394 2.707570 2.354884 1.365780 0.000000 21 C 3.546117 4.672976 4.969741 4.268180 2.987851 22 C 4.488374 5.657313 6.074404 5.482355 4.277946 23 C 6.423272 7.618980 8.213812 7.780677 6.637106 24 C 6.535587 7.621971 7.986217 7.383742 6.284354 25 C 7.839168 8.837401 9.083411 8.418584 7.398643 26 C 8.954326 9.991425 10.331532 9.735444 8.704058 27 C 10.177589 11.152148 11.402537 10.761487 9.787919 28 C 10.414886 11.286702 11.367680 10.632754 9.744371 29 C 9.479967 10.285247 10.251471 9.445991 8.603027 30 C 8.157460 9.019148 9.052288 8.266246 7.354033 31 C 11.773202 12.597401 12.617914 11.862577 11.027555 32 H 4.734773 4.853208 5.040501 5.001726 4.805922 33 H 4.037078 5.142169 6.062320 6.024168 5.066063 34 H 1.079254 2.126539 3.392388 3.889405 3.388115 35 H 3.385429 2.127639 1.086021 2.172212 3.360837 36 H 3.944942 4.851186 4.838545 3.897413 2.684349 37 H 7.279628 8.482695 9.155806 8.792651 7.662783 38 H 8.994111 10.100843 10.577964 10.070471 8.993638 39 H 11.054741 12.054737 12.365533 11.766521 10.780156 40 H 9.896299 10.602809 10.429846 9.560046 8.811475 41 H 7.495143 8.286201 8.205790 7.347122 6.477512 42 H 4.064719 5.008969 5.092689 4.187858 2.944459 43 H 4.397133 5.620623 6.098326 5.469699 4.169012 21 22 23 24 25 21 C 0.000000 22 C 1.377037 0.000000 23 C 3.776249 2.414434 0.000000 24 C 3.515999 2.218198 1.403154 0.000000 25 C 4.793046 3.598248 2.550932 1.467640 0.000000 26 C 6.004258 4.716038 3.012021 2.499850 1.397142 27 C 7.200618 5.971157 4.393217 3.765342 2.413253 28 C 7.395132 6.315428 5.203417 4.250656 2.783235 29 C 6.456758 5.538025 4.959505 3.745663 2.413828 30 C 5.093939 4.157721 3.788083 2.470923 1.398146 31 C 8.773739 7.727945 6.605977 5.678600 4.211202 32 H 6.500398 7.733304 9.814766 9.940606 11.272786 33 H 4.636412 5.299089 6.683139 7.277820 8.727157 34 H 3.876291 4.594922 6.234652 6.576345 7.942777 35 H 6.005907 7.071240 9.160806 8.902080 9.940031 36 H 1.080701 2.083461 4.442433 3.854947 4.913064 37 H 4.819627 3.473833 1.077422 2.231696 2.932665 38 H 6.182460 4.826368 2.704362 2.736034 2.159426 39 H 8.131289 6.855708 5.044375 4.638447 3.393217 40 H 6.938611 6.179471 5.901804 4.610895 3.394504 41 H 4.467909 3.771857 4.060647 2.659645 2.142559 42 H 2.683255 3.866114 6.052746 5.870563 7.066169 43 H 2.816381 3.533669 5.241092 5.442024 6.764652 26 27 28 29 30 26 C 0.000000 27 C 1.382285 0.000000 28 C 2.403198 1.397411 0.000000 29 C 2.786117 2.424265 1.398224 0.000000 30 C 2.413181 2.785005 2.402375 1.381162 0.000000 31 C 3.707768 2.444839 1.427968 2.446442 3.707548 32 H 12.424851 13.663526 13.856229 12.839097 11.517420 33 H 9.588669 10.939422 11.486010 10.785035 9.414026 34 H 8.942750 10.220564 10.597577 9.776032 8.434463 35 H 11.185252 12.211797 12.124286 10.990568 9.844738 36 H 6.234021 7.304763 7.294666 6.208545 4.911826 37 H 2.874119 4.203877 5.248600 5.289821 4.304362 38 H 1.080153 2.124140 3.375647 3.866176 3.399118 39 H 2.140927 1.079807 2.151419 3.401837 3.864794 40 H 3.866094 3.401624 2.151895 1.079997 2.140965 41 H 3.387628 3.864582 3.385315 2.139526 1.079654 42 H 8.256861 9.407674 9.525728 8.519369 7.234514 43 H 7.757388 9.012746 9.384215 8.588221 7.263209 31 32 33 34 35 31 C 0.000000 32 H 15.209522 0.000000 33 H 12.905699 4.154115 0.000000 34 H 11.982277 5.019283 3.575469 0.000000 35 H 13.332073 5.627672 7.018306 4.248616 0.000000 36 H 8.611066 6.646991 5.402488 4.509813 5.823652 37 H 6.578513 10.673004 7.307615 6.982552 10.087689 38 H 4.566964 12.444330 9.323793 8.854024 11.459741 39 H 2.665395 14.557581 11.661629 11.029690 13.176541 40 H 2.667069 13.163130 11.405356 10.292012 11.111058 41 H 4.582965 10.753469 8.972685 7.886026 8.983866 42 H 10.849093 4.578093 3.826717 4.529867 6.126553 43 H 10.760567 5.143773 2.779406 4.440066 7.174182 36 37 38 39 40 36 H 0.000000 37 H 5.516980 0.000000 38 H 6.583570 2.202808 0.000000 39 H 8.301070 4.644453 2.446301 0.000000 40 H 6.534000 6.311241 4.946119 4.292264 0.000000 41 H 4.107941 4.786368 4.288547 4.944385 2.472286 42 H 2.668047 7.021994 8.418100 10.332375 8.864975 43 H 3.373897 6.060702 7.699732 9.824245 9.127594 41 42 43 41 H 0.000000 42 H 6.507656 0.000000 43 H 6.761192 1.779631 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352894 0.0584639 0.0556549 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2226747884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1874842955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000104 -0.000779 0.000548 Rot= 1.000000 0.000026 0.000018 0.000020 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3179 984. Error on total polarization charges = 0.01002 SCF Done: E(RPW6B95D3) = -1756.80608891 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041585 0.000075018 0.000055903 2 9 -0.000021121 -0.000031394 -0.000056223 3 9 -0.000026374 0.000017601 -0.000023091 4 8 -0.000001906 0.000014460 0.000005235 5 1 0.000007514 0.000019422 0.000008763 6 7 -0.000083560 0.000124236 -0.000053355 7 7 -0.000036607 -0.000209336 -0.000091779 8 7 0.000080842 -0.000091490 0.000120271 9 7 0.000034219 0.000008664 0.000052829 10 7 0.000027871 0.000002154 0.000011872 11 6 0.000101283 0.000144635 -0.000245236 12 6 -0.000000846 0.000043953 0.000220889 13 6 -0.000017137 0.000008165 0.000009469 14 6 -0.000185104 0.000053953 0.000051109 15 6 0.000106636 -0.000039234 0.000012327 16 6 0.000034969 0.000032471 -0.000000859 17 6 -0.000024390 0.000141508 0.000019520 18 6 -0.000007426 -0.000139453 0.000019744 19 6 -0.000000959 0.000081016 0.000031588 20 6 0.000006052 -0.000051004 -0.000019466 21 6 0.000010079 -0.000085078 -0.000010349 22 6 -0.000014514 -0.000080061 -0.000059416 23 6 -0.000041346 -0.000011454 -0.000118907 24 6 0.000001318 0.000039500 0.000076426 25 6 0.000007613 0.000028427 -0.000009183 26 6 0.000010295 0.000005060 -0.000073655 27 6 -0.000011713 0.000060737 0.000042941 28 6 0.000033142 -0.000037550 -0.000015218 29 6 -0.000013521 0.000010919 0.000052101 30 6 0.000033450 -0.000088261 -0.000049087 31 6 -0.000050550 0.000007536 0.000012318 32 1 0.000004556 0.000005077 -0.000041487 33 1 -0.000003740 -0.000016401 0.000035521 34 1 -0.000014535 -0.000006054 0.000033501 35 1 -0.000001295 -0.000002318 -0.000016235 36 1 -0.000023463 -0.000006857 0.000016320 37 1 0.000001892 -0.000020363 0.000003705 38 1 -0.000002355 -0.000012907 -0.000008623 39 1 0.000001437 0.000002514 0.000003436 40 1 0.000005628 -0.000005719 0.000004786 41 1 0.000004305 0.000008497 -0.000010247 42 1 0.000036128 0.000007909 -0.000013575 43 1 -0.000008356 -0.000008498 0.000015418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245236 RMS 0.000059803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219521 RMS 0.000045581 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 DE= -1.59D-06 DEPred=-3.17D-06 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.5953D-01 5.9443D-02 Trust test= 5.04D-01 RLast= 1.98D-02 DXMaxT set to 1.54D-01 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00423 0.00652 0.01066 0.01205 0.01234 Eigenvalues --- 0.01341 0.01476 0.01628 0.01705 0.01743 Eigenvalues --- 0.01834 0.01845 0.01891 0.02056 0.02105 Eigenvalues --- 0.02122 0.02125 0.02137 0.02184 0.02190 Eigenvalues --- 0.02193 0.02223 0.02225 0.02232 0.02255 Eigenvalues --- 0.02257 0.02259 0.02278 0.02292 0.02357 Eigenvalues --- 0.02389 0.02502 0.02531 0.02552 0.02953 Eigenvalues --- 0.03443 0.05429 0.05518 0.06337 0.06903 Eigenvalues --- 0.08075 0.08322 0.09193 0.11384 0.12697 Eigenvalues --- 0.15822 0.15949 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16027 0.16066 Eigenvalues --- 0.16218 0.17310 0.18799 0.22014 0.22039 Eigenvalues --- 0.22734 0.22962 0.23392 0.23520 0.23592 Eigenvalues --- 0.23757 0.24007 0.24875 0.24949 0.24950 Eigenvalues --- 0.24996 0.25123 0.25515 0.25733 0.25860 Eigenvalues --- 0.27803 0.28150 0.28919 0.33290 0.34296 Eigenvalues --- 0.34877 0.34976 0.35437 0.35615 0.35723 Eigenvalues --- 0.35832 0.35880 0.35936 0.35957 0.36015 Eigenvalues --- 0.36157 0.36304 0.36373 0.36914 0.37366 Eigenvalues --- 0.40391 0.41310 0.42141 0.42300 0.42935 Eigenvalues --- 0.43547 0.44357 0.44856 0.46092 0.46273 Eigenvalues --- 0.46859 0.47067 0.47265 0.47441 0.48946 Eigenvalues --- 0.49000 0.50003 0.52014 0.52233 0.52575 Eigenvalues --- 0.53672 0.54202 0.54642 0.56499 0.57061 Eigenvalues --- 0.60746 0.68686 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.40676676D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86771 0.37607 -0.23430 0.00077 0.01549 RFO-DIIS coefs: -0.02574 Iteration 1 RMS(Cart)= 0.00387545 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00007 0.00009 -0.00020 -0.00011 3.33882 R2 3.17037 -0.00007 0.00006 -0.00027 -0.00021 3.17016 R3 2.54869 0.00007 -0.00005 0.00012 0.00007 2.54876 R4 2.60189 -0.00002 -0.00002 0.00015 0.00013 2.60201 R5 1.82362 -0.00001 -0.00001 -0.00003 -0.00004 1.82358 R6 2.66044 -0.00003 0.00012 -0.00004 0.00008 2.66052 R7 2.56480 -0.00001 0.00003 -0.00003 0.00001 2.56480 R8 2.48996 0.00022 -0.00016 0.00032 0.00017 2.49012 R9 2.55364 0.00012 -0.00010 0.00019 0.00009 2.55373 R10 2.48891 0.00003 -0.00002 0.00003 0.00001 2.48892 R11 2.53996 -0.00013 0.00008 -0.00019 -0.00011 2.53985 R12 2.71931 0.00006 -0.00006 0.00015 0.00009 2.71940 R13 2.53263 0.00004 -0.00003 0.00013 0.00010 2.53273 R14 2.51949 -0.00000 0.00002 -0.00007 -0.00005 2.51944 R15 2.19013 0.00000 0.00000 0.00000 0.00001 2.19014 R16 2.03577 0.00004 -0.00005 0.00009 0.00005 2.03581 R17 2.03317 0.00003 -0.00001 0.00003 0.00002 2.03319 R18 2.92102 0.00009 0.00004 0.00017 0.00021 2.92123 R19 2.04691 0.00002 -0.00003 0.00005 0.00002 2.04693 R20 2.05589 0.00001 -0.00003 0.00004 0.00001 2.05590 R21 2.94055 -0.00004 0.00012 -0.00049 -0.00037 2.94018 R22 2.78213 -0.00006 0.00004 -0.00005 -0.00001 2.78212 R23 2.63466 -0.00002 -0.00002 -0.00006 -0.00008 2.63457 R24 2.62794 0.00001 0.00011 -0.00011 -0.00000 2.62794 R25 2.61298 0.00002 -0.00000 0.00004 0.00004 2.61302 R26 2.03949 0.00001 -0.00000 0.00001 0.00001 2.03951 R27 2.63084 -0.00011 0.00008 -0.00023 -0.00015 2.63069 R28 2.61607 0.00004 -0.00007 0.00019 0.00012 2.61619 R29 2.05228 0.00001 -0.00001 0.00002 0.00001 2.05229 R30 2.58095 0.00003 -0.00008 0.00007 -0.00001 2.58094 R31 2.60222 -0.00004 -0.00002 -0.00011 -0.00014 2.60209 R32 2.04223 -0.00001 -0.00003 0.00001 -0.00001 2.04221 R33 2.65158 0.00003 -0.00003 0.00014 0.00011 2.65169 R34 2.03603 0.00002 -0.00002 0.00004 0.00003 2.03606 R35 2.77344 -0.00005 0.00004 -0.00010 -0.00005 2.77338 R36 2.64022 -0.00003 0.00002 -0.00005 -0.00003 2.64018 R37 2.64211 -0.00006 0.00005 -0.00011 -0.00007 2.64204 R38 2.61214 0.00006 -0.00003 0.00012 0.00009 2.61223 R39 2.04119 0.00001 -0.00002 0.00002 -0.00000 2.04119 R40 2.64072 -0.00004 0.00003 -0.00008 -0.00005 2.64068 R41 2.04054 0.00000 -0.00001 -0.00000 -0.00001 2.04053 R42 2.64226 -0.00001 0.00001 -0.00001 -0.00000 2.64226 R43 2.69847 0.00003 -0.00004 0.00006 0.00002 2.69849 R44 2.61002 0.00006 -0.00004 0.00010 0.00006 2.61008 R45 2.04090 -0.00000 -0.00000 -0.00002 -0.00002 2.04088 R46 2.04025 0.00001 -0.00002 0.00003 0.00002 2.04027 A1 1.55275 0.00001 -0.00004 0.00008 0.00005 1.55279 A2 1.90723 -0.00003 -0.00000 -0.00017 -0.00018 1.90705 A3 1.78854 0.00012 -0.00027 0.00052 0.00024 1.78879 A4 1.78457 0.00021 -0.00040 0.00081 0.00042 1.78499 A5 1.91610 -0.00010 0.00021 -0.00044 -0.00023 1.91587 A6 2.10679 0.00016 -0.00013 0.00037 0.00025 2.10703 A7 2.25375 -0.00007 -0.00009 0.00005 -0.00005 2.25370 A8 1.95716 -0.00002 -0.00001 0.00005 0.00004 1.95721 A9 2.01090 -0.00022 0.00042 -0.00085 -0.00043 2.01047 A10 2.15072 0.00009 -0.00018 0.00034 0.00016 2.15088 A11 2.12153 0.00012 -0.00024 0.00051 0.00027 2.12180 A12 1.92453 -0.00001 0.00004 -0.00003 0.00000 1.92454 A13 2.21953 0.00003 -0.00006 0.00015 0.00008 2.21961 A14 2.13912 -0.00002 0.00003 -0.00011 -0.00009 2.13903 A15 1.93015 0.00002 -0.00002 0.00005 0.00004 1.93019 A16 1.87865 -0.00000 0.00022 -0.00022 0.00001 1.87866 A17 1.91754 -0.00002 -0.00025 0.00019 -0.00006 1.91748 A18 1.92791 0.00004 0.00019 -0.00004 0.00016 1.92807 A19 1.88814 -0.00004 -0.00014 0.00005 -0.00009 1.88805 A20 1.92173 -0.00000 -0.00001 -0.00005 -0.00005 1.92167 A21 1.83171 0.00000 -0.00021 0.00008 -0.00013 1.83159 A22 1.95239 -0.00002 -0.00006 0.00002 -0.00003 1.95235 A23 1.95770 -0.00006 -0.00015 -0.00056 -0.00072 1.95698 A24 1.92003 -0.00000 0.00029 -0.00027 0.00002 1.92004 A25 1.95073 0.00000 0.00009 -0.00013 -0.00003 1.95070 A26 1.85319 0.00008 0.00005 0.00082 0.00087 1.85405 A27 2.09272 -0.00008 -0.00005 0.00002 -0.00003 2.09269 A28 2.12460 0.00012 0.00007 0.00012 0.00020 2.12480 A29 2.06272 -0.00004 -0.00002 -0.00013 -0.00015 2.06257 A30 2.06535 0.00004 0.00006 0.00002 0.00008 2.06543 A31 2.13986 -0.00004 -0.00003 -0.00010 -0.00012 2.13974 A32 2.07635 0.00000 -0.00004 0.00011 0.00006 2.07642 A33 2.06187 0.00001 -0.00002 0.00000 -0.00002 2.06185 A34 2.08878 0.00001 0.00003 0.00004 0.00007 2.08885 A35 2.13156 -0.00001 -0.00001 -0.00003 -0.00005 2.13151 A36 2.08588 0.00002 -0.00010 0.00023 0.00013 2.08601 A37 2.05560 -0.00002 0.00006 -0.00018 -0.00012 2.05548 A38 2.14078 0.00000 0.00003 -0.00003 0.00000 2.14079 A39 2.05600 -0.00002 0.00018 -0.00042 -0.00024 2.05576 A40 2.03495 0.00004 0.00012 -0.00020 -0.00008 2.03487 A41 2.08688 -0.00005 -0.00004 -0.00009 -0.00013 2.08675 A42 2.16040 0.00001 -0.00010 0.00032 0.00022 2.16062 A43 2.22677 -0.00014 -0.00003 -0.00036 -0.00039 2.22638 A44 2.04225 0.00009 0.00003 0.00023 0.00026 2.04250 A45 2.01411 0.00004 0.00001 0.00014 0.00014 2.01426 A46 1.96827 0.00001 0.00002 -0.00006 -0.00004 1.96822 A47 2.19313 -0.00007 -0.00002 -0.00009 -0.00012 2.19301 A48 2.12042 0.00006 -0.00000 0.00016 0.00016 2.12058 A49 1.95290 0.00001 0.00001 0.00005 0.00006 1.95296 A50 2.10072 -0.00002 0.00000 -0.00004 -0.00004 2.10068 A51 2.22953 0.00000 -0.00002 -0.00000 -0.00002 2.22952 A52 1.99367 -0.00002 0.00002 -0.00012 -0.00011 1.99357 A53 2.10124 -0.00000 -0.00000 0.00004 0.00004 2.10128 A54 2.18822 0.00002 -0.00002 0.00008 0.00006 2.18829 A55 2.12072 -0.00000 -0.00001 0.00005 0.00005 2.12077 A56 2.07891 -0.00000 0.00001 -0.00006 -0.00005 2.07886 A57 2.08356 0.00000 -0.00001 0.00001 0.00000 2.08356 A58 2.10334 -0.00000 0.00000 -0.00001 -0.00001 2.10333 A59 2.10794 -0.00000 0.00002 -0.00000 0.00001 2.10795 A60 2.07190 0.00001 -0.00002 0.00001 -0.00001 2.07189 A61 2.08851 0.00001 -0.00001 0.00002 0.00001 2.08852 A62 2.09993 0.00000 -0.00001 0.00002 0.00001 2.09993 A63 2.09475 -0.00001 0.00002 -0.00004 -0.00002 2.09473 A64 2.09895 -0.00001 0.00002 -0.00004 -0.00002 2.09893 A65 2.09148 0.00001 -0.00000 0.00002 0.00001 2.09150 A66 2.09276 0.00000 -0.00001 0.00002 0.00001 2.09276 A67 2.08771 0.00000 -0.00001 0.00001 0.00000 2.08771 A68 2.09407 -0.00001 0.00002 -0.00003 -0.00001 2.09406 A69 2.10141 0.00000 -0.00001 0.00001 0.00001 2.10141 A70 2.10431 0.00000 0.00001 0.00001 0.00001 2.10433 A71 2.07938 -0.00000 -0.00000 -0.00000 -0.00000 2.07938 A72 2.09949 -0.00000 -0.00001 -0.00000 -0.00001 2.09948 A73 3.14192 -0.00000 -0.00071 0.00057 -0.00014 3.14178 A74 3.14055 0.00005 0.00033 0.00091 0.00124 3.14179 D1 -0.00656 0.00004 0.00058 0.00045 0.00103 -0.00553 D2 3.07927 0.00004 0.00041 0.00066 0.00107 3.08034 D3 0.00272 -0.00004 -0.00064 -0.00042 -0.00106 0.00166 D4 3.13640 -0.00001 -0.00027 0.00007 -0.00019 3.13620 D5 -2.84829 -0.00001 0.00035 0.00028 0.00063 -2.84766 D6 -0.76684 -0.00002 0.00053 0.00003 0.00056 -0.76628 D7 1.31341 0.00002 0.00046 0.00070 0.00116 1.31457 D8 0.00377 -0.00005 -0.00085 0.00048 -0.00037 0.00340 D9 3.13697 -0.00001 0.00009 -0.00018 -0.00008 3.13689 D10 -0.01167 0.00004 0.00054 -0.00018 0.00036 -0.01131 D11 3.13313 0.00001 0.00022 -0.00018 0.00004 3.13316 D12 -0.01252 -0.00001 -0.00039 0.00042 0.00002 -0.01249 D13 -3.04214 0.00001 -0.00032 0.00060 0.00028 -3.04187 D14 0.00540 0.00003 0.00078 -0.00056 0.00022 0.00562 D15 -3.12796 -0.00000 -0.00014 0.00008 -0.00006 -3.12802 D16 0.01603 -0.00002 -0.00010 -0.00016 -0.00026 0.01577 D17 -3.12860 0.00000 0.00020 -0.00016 0.00004 -3.12855 D18 3.03346 -0.00002 -0.00018 -0.00034 -0.00052 3.03294 D19 -0.11116 0.00000 0.00012 -0.00034 -0.00022 -0.11138 D20 1.75990 0.00003 0.00051 -0.00044 0.00008 1.75998 D21 -0.34759 -0.00003 0.00015 -0.00029 -0.00014 -0.34773 D22 -2.44020 -0.00001 0.00017 -0.00021 -0.00004 -2.44024 D23 -1.24574 0.00005 0.00058 -0.00018 0.00039 -1.24535 D24 2.92996 -0.00001 0.00021 -0.00004 0.00017 2.93013 D25 0.83735 0.00001 0.00023 0.00004 0.00027 0.83762 D26 0.00869 -0.00003 -0.00035 -0.00035 -0.00070 0.00799 D27 -3.07977 -0.00002 -0.00019 -0.00054 -0.00072 -3.08049 D28 -0.00669 -0.00000 -0.00014 0.00002 -0.00012 -0.00681 D29 -3.13834 0.00000 0.00014 -0.00009 0.00005 -3.13829 D30 1.21526 -0.00003 -0.00297 0.00009 -0.00288 1.21238 D31 -0.88774 -0.00000 -0.00293 0.00015 -0.00278 -0.89052 D32 -2.94188 -0.00010 -0.00323 -0.00061 -0.00385 -2.94573 D33 -2.99002 0.00001 -0.00258 -0.00017 -0.00275 -2.99276 D34 1.19017 0.00003 -0.00254 -0.00011 -0.00264 1.18752 D35 -0.86397 -0.00007 -0.00284 -0.00087 -0.00372 -0.86769 D36 -0.88549 0.00000 -0.00256 -0.00022 -0.00277 -0.88826 D37 -2.98849 0.00003 -0.00252 -0.00015 -0.00267 -2.99116 D38 1.24056 -0.00007 -0.00283 -0.00092 -0.00374 1.23681 D39 -0.06659 -0.00000 -0.00175 0.00082 -0.00093 -0.06752 D40 -3.12153 -0.00001 -0.00180 0.00066 -0.00114 -3.12267 D41 1.96196 -0.00002 -0.00186 0.00077 -0.00109 1.96087 D42 -1.09298 -0.00003 -0.00191 0.00061 -0.00130 -1.09428 D43 -2.20753 0.00003 -0.00156 0.00096 -0.00060 -2.20813 D44 1.02071 0.00002 -0.00161 0.00080 -0.00081 1.01991 D45 0.10148 -0.00001 0.00016 0.00016 0.00032 0.10180 D46 -3.02874 -0.00001 0.00012 -0.00007 0.00004 -3.02870 D47 -1.95030 0.00003 0.00047 0.00051 0.00098 -1.94932 D48 1.20266 0.00002 0.00042 0.00028 0.00070 1.20336 D49 2.23906 -0.00002 0.00003 0.00039 0.00043 2.23948 D50 -0.89117 -0.00002 -0.00001 0.00016 0.00015 -0.89102 D51 -3.08648 -0.00001 0.00009 -0.00032 -0.00023 -3.08671 D52 -0.00662 -0.00000 -0.00008 0.00016 0.00008 -0.00654 D53 -0.02850 0.00000 0.00014 -0.00015 -0.00001 -0.02851 D54 3.05136 0.00002 -0.00002 0.00033 0.00030 3.05167 D55 0.04105 0.00000 0.00029 -0.00022 0.00007 0.04112 D56 3.13528 0.00001 -0.00017 0.00057 0.00041 3.13569 D57 -3.01533 -0.00001 0.00024 -0.00038 -0.00014 -3.01547 D58 0.07890 0.00000 -0.00021 0.00041 0.00019 0.07910 D59 3.13639 -0.00001 0.00013 -0.00023 -0.00011 3.13629 D60 -0.05283 -0.00001 -0.00001 -0.00002 -0.00003 -0.05286 D61 0.05424 -0.00003 0.00029 -0.00069 -0.00040 0.05383 D62 -3.13499 -0.00002 0.00015 -0.00048 -0.00033 -3.13531 D63 -3.10151 0.00001 -0.00021 0.00021 -0.00001 -3.10152 D64 0.08477 0.00000 -0.00000 -0.00019 -0.00019 0.08458 D65 0.08843 0.00000 -0.00007 -0.00001 -0.00008 0.08835 D66 -3.00848 -0.00001 0.00014 -0.00041 -0.00027 -3.00874 D67 -0.03902 0.00001 0.00001 0.00022 0.00024 -0.03878 D68 3.05561 0.00001 -0.00021 0.00064 0.00043 3.05604 D69 3.04866 0.00000 -0.00033 0.00037 0.00004 3.04870 D70 -0.04424 -0.00001 0.00013 -0.00044 -0.00031 -0.04455 D71 0.08971 -0.00002 0.00016 -0.00137 -0.00120 0.08851 D72 -3.11219 -0.00003 -0.00002 -0.00115 -0.00117 -3.11336 D73 -3.06310 -0.00002 0.00020 -0.00113 -0.00093 -3.06403 D74 0.01819 -0.00003 0.00002 -0.00091 -0.00089 0.01730 D75 0.00160 0.00003 0.00060 0.00033 0.00093 0.00253 D76 3.13267 0.00003 0.00030 0.00044 0.00074 3.13342 D77 -3.13136 -0.00000 0.00019 -0.00021 -0.00002 -3.13137 D78 -0.00028 -0.00001 -0.00011 -0.00010 -0.00020 -0.00048 D79 -3.07144 -0.00002 -0.00029 -0.00104 -0.00133 -3.07277 D80 0.07084 -0.00002 -0.00024 -0.00110 -0.00134 0.06950 D81 0.08127 -0.00001 0.00003 -0.00116 -0.00113 0.08014 D82 -3.05963 -0.00001 0.00008 -0.00122 -0.00114 -3.06078 D83 -3.13845 -0.00000 0.00002 -0.00006 -0.00004 -3.13849 D84 0.00895 -0.00000 0.00001 -0.00013 -0.00012 0.00883 D85 0.00245 -0.00000 -0.00003 0.00000 -0.00002 0.00243 D86 -3.13333 -0.00000 -0.00004 -0.00007 -0.00011 -3.13344 D87 3.13866 0.00000 -0.00003 0.00005 0.00002 3.13868 D88 -0.00138 0.00000 -0.00003 0.00004 0.00002 -0.00136 D89 -0.00226 0.00000 0.00002 -0.00002 0.00001 -0.00225 D90 3.14088 -0.00000 0.00002 -0.00002 0.00000 3.14089 D91 -0.00083 0.00000 0.00002 0.00001 0.00003 -0.00080 D92 -3.14073 0.00000 -0.00001 -0.00001 -0.00001 -3.14074 D93 3.13507 0.00000 0.00004 0.00008 0.00011 3.13518 D94 -0.00483 0.00000 0.00001 0.00006 0.00007 -0.00476 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D96 3.14106 -0.00000 -0.00004 -0.00000 -0.00004 3.14102 D97 3.13889 0.00000 0.00002 0.00001 0.00003 3.13892 D98 -0.00223 -0.00000 -0.00002 0.00002 0.00000 -0.00222 D99 0.00120 -0.00000 0.00001 -0.00001 -0.00000 0.00120 D100 -3.14132 0.00000 -0.00001 0.00004 0.00003 -3.14129 D101 -3.14087 0.00000 0.00004 -0.00001 0.00002 -3.14084 D102 -0.00020 0.00000 0.00002 0.00003 0.00005 -0.00014 D103 0.00045 -0.00000 -0.00001 0.00002 0.00000 0.00045 D104 3.14047 0.00000 -0.00001 0.00002 0.00001 3.14048 D105 -3.14022 -0.00000 0.00000 -0.00003 -0.00003 -3.14024 D106 -0.00019 -0.00000 0.00000 -0.00002 -0.00002 -0.00021 Item Value Threshold Converged? Maximum Force 0.000220 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.020096 0.000006 NO RMS Displacement 0.003876 0.000004 NO Predicted change in Energy=-1.185901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230190 5.343340 7.760909 2 9 0 -0.202960 7.371081 1.423366 3 9 0 3.002846 10.098693 4.848783 4 8 0 2.757388 5.897744 5.089539 5 1 0 1.813865 5.708232 5.018355 6 7 0 4.876067 6.222491 1.529182 7 7 0 4.824493 8.229517 2.562492 8 7 0 4.704618 7.227089 3.460813 9 7 0 1.903181 7.716892 8.766071 10 7 0 -0.135357 9.170410 15.923567 11 6 0 4.928015 7.574681 1.424434 12 6 0 4.725906 6.042668 2.825906 13 6 0 4.441696 7.509719 4.847118 14 6 0 2.946508 7.290393 5.172628 15 6 0 2.060702 8.057449 4.149042 16 6 0 1.274772 7.348616 3.241549 17 6 0 0.551074 8.061257 2.303250 18 6 0 0.537174 9.453095 2.280097 19 6 0 1.348535 10.157984 3.152720 20 6 0 2.101808 9.443193 4.039848 21 6 0 2.593454 7.819722 6.500271 22 6 0 2.233086 7.104568 7.620416 23 6 0 1.790257 5.502871 9.371893 24 6 0 1.659224 6.848432 9.747790 25 6 0 1.277159 7.324522 11.082424 26 6 0 1.095372 6.440325 12.148775 27 6 0 0.731830 6.911018 13.396624 28 6 0 0.546086 8.282242 13.591379 29 6 0 0.727712 9.175471 12.531104 30 6 0 1.090773 8.694787 11.288195 31 6 0 0.169838 8.772384 14.878749 32 1 0 5.052356 8.089922 0.486535 33 1 0 4.632677 5.105299 3.345760 34 1 0 1.253868 6.270054 3.208849 35 1 0 -0.151224 9.940951 1.596317 36 1 0 2.605722 8.893703 6.619897 37 1 0 1.636697 4.629282 9.983553 38 1 0 1.240715 5.378144 12.016962 39 1 0 0.592937 6.224910 14.218776 40 1 0 0.583234 10.234375 12.686733 41 1 0 1.232914 9.374663 10.461615 42 1 0 4.722319 8.539622 5.031086 43 1 0 5.027478 6.844190 5.477624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084942 0.000000 3 F 5.629464 5.426835 0.000000 4 O 2.778762 4.937125 4.214995 0.000000 5 H 2.797869 4.444839 4.551767 0.964996 0.000000 6 N 6.827005 5.208356 5.436327 4.155768 4.670747 7 N 6.487216 5.225878 3.469776 4.011989 4.631633 8 N 5.306801 5.315661 3.615052 2.865591 3.617916 9 N 2.598276 7.646616 4.714593 4.189971 4.253007 10 N 9.320475 14.611570 11.548198 11.681373 11.606454 11 C 7.239341 5.135013 4.669376 4.577853 5.108603 12 C 5.574219 5.293913 4.848950 3.003349 3.660418 13 C 4.251368 5.771840 2.961939 2.343955 3.190638 14 C 3.317126 4.897206 2.827473 1.407885 1.951900 15 C 4.521139 3.608958 2.354559 2.456467 2.517033 16 C 5.035729 2.343072 3.623860 2.778173 2.477604 17 C 6.323966 1.348743 4.079469 4.160771 3.808302 18 C 7.056606 2.369931 3.618629 5.046071 4.811652 19 C 6.722612 3.628310 2.369997 4.887307 4.847413 20 C 5.538192 4.056055 1.376926 3.755242 3.871734 21 C 2.802434 5.813448 2.844069 2.389777 2.694851 22 C 1.766825 6.663991 4.152020 2.852482 2.982653 23 C 1.677576 8.404892 6.561287 4.407927 4.358442 24 C 2.557147 8.546165 6.030737 4.879454 4.867394 25 C 3.983191 9.771915 7.037919 6.335727 6.298680 26 C 4.663106 10.843725 8.385225 7.272517 7.203824 27 C 6.038541 12.018502 9.401296 8.610299 8.533046 28 C 6.742976 12.225049 9.261110 9.102580 9.040438 29 C 6.300590 11.291759 8.065149 8.380928 8.345230 30 C 4.997221 10.036972 6.862435 7.001742 6.982354 31 C 8.164989 13.533291 10.506439 10.525569 10.455583 32 H 8.271931 5.386346 5.221576 5.591079 6.057859 33 H 5.032112 5.675627 5.463461 2.680568 3.332687 34 H 4.746920 2.553930 4.517387 2.436428 1.975741 35 H 8.050549 2.576203 4.533383 6.083596 5.786867 36 H 3.748068 6.100083 2.178659 3.367605 3.652287 37 H 2.408789 9.174890 7.625398 5.178448 5.084163 38 H 4.369698 10.875674 8.761934 7.110518 7.029791 39 H 6.720254 12.871274 10.421643 9.388016 9.295449 40 H 7.134314 11.648176 8.204048 9.013915 8.989129 41 H 4.953780 9.368352 5.929651 6.578159 6.588573 42 H 4.886600 6.216068 2.328203 3.293006 4.059068 43 H 3.910341 6.638682 3.884117 2.489915 3.439278 6 7 8 9 10 6 N 0.000000 7 N 2.257996 0.000000 8 N 2.183990 1.351375 0.000000 9 N 7.965165 6.876136 6.019446 0.000000 10 N 15.524269 14.282987 13.510074 7.582750 0.000000 11 C 1.357236 1.317081 2.077875 7.941629 15.440496 12 C 1.317717 2.204862 1.344029 6.786484 14.316542 13 C 3.585294 2.425729 1.439045 4.673882 12.099381 14 C 4.258910 3.349865 2.454643 3.766068 11.340857 15 C 4.261105 3.191440 2.855425 4.632251 12.029164 16 C 4.143632 3.719896 3.438996 5.572331 12.889568 17 C 4.762962 4.284580 4.391778 6.611720 13.682633 18 C 5.461380 4.467437 4.869988 6.851878 13.662960 19 C 5.528785 4.018661 4.466359 6.146240 12.894641 20 C 4.936890 3.326951 3.467134 5.035549 12.095540 21 C 5.698526 4.544401 3.747871 2.370844 9.902993 22 C 6.698249 5.793401 4.840019 1.340263 8.878037 23 C 8.458617 7.937829 6.812290 2.298187 7.751340 24 C 8.847904 7.972129 6.995991 1.333233 6.837567 25 C 10.267962 9.273178 8.357387 2.431326 5.370212 26 C 11.274612 10.440516 9.440675 3.704708 4.818414 27 C 12.589080 11.656189 10.705292 4.843915 3.498901 28 C 12.980289 11.829789 11.001596 5.044296 2.586950 29 C 12.123169 10.819042 10.093669 4.205312 3.500531 30 C 10.755420 9.502371 8.745395 2.824428 4.818327 31 C 14.382681 13.177660 12.382304 6.440759 1.158971 32 H 2.146040 2.093085 3.116365 8.866068 16.321206 33 H 2.146465 3.226614 2.126124 6.606840 14.052064 34 H 3.992978 4.123910 3.589858 5.779072 13.115108 35 H 6.253407 5.349790 5.866907 7.782826 14.347964 36 H 6.181038 4.671898 4.142799 2.546470 9.703007 37 H 9.192836 8.842844 7.662042 3.329657 7.684125 38 H 11.132037 10.505275 9.414081 4.059174 5.615729 39 H 13.392946 12.561588 11.560452 5.802994 3.480330 40 H 12.610098 11.158315 10.542636 4.842682 3.482167 41 H 10.148749 8.752539 8.104075 2.464210 5.634430 42 H 4.201912 2.490093 2.046659 4.751267 11.943243 43 H 3.999954 3.233934 2.078070 4.619170 11.882083 11 12 13 14 15 11 C 0.000000 12 C 2.086154 0.000000 13 C 3.457671 2.513625 0.000000 14 C 4.249253 3.198465 1.545849 0.000000 15 C 3.984725 3.593514 2.540955 1.555878 0.000000 16 C 4.086465 3.713298 3.554324 2.554831 1.394157 17 C 4.490732 4.666593 4.681068 3.816499 2.384521 18 C 4.851812 5.429033 5.060791 4.341533 2.786022 19 C 4.740580 5.333785 4.410435 3.854429 2.431478 20 C 4.280090 4.463532 3.140873 2.575123 1.390647 21 C 5.592347 4.605023 2.499003 1.472234 2.422523 22 C 6.773023 5.507187 3.568373 2.556397 3.603906 23 C 8.792043 7.194398 5.615261 4.708075 5.820411 24 C 8.971660 7.613559 5.674155 4.773315 5.741854 25 C 10.328024 9.039198 6.994829 6.141138 7.015904 26 C 11.444973 10.012732 8.102820 7.267458 8.218435 27 C 12.703611 11.333435 9.338929 8.525422 9.412649 28 C 12.951312 11.763588 9.603888 8.810287 9.565684 29 C 11.981786 10.954035 8.695519 7.913517 8.560713 30 C 10.642972 9.584272 7.356667 6.543412 7.232874 31 C 14.321080 13.171186 10.976189 10.203675 10.918476 32 H 1.077306 3.125776 4.441196 5.199357 4.729165 33 H 3.142700 1.075918 2.841088 3.309871 3.996937 34 H 4.287837 3.500485 3.792485 2.786136 2.174793 35 H 5.606018 6.363559 6.129723 5.423228 3.867376 36 H 5.841720 5.197880 2.903267 2.186625 2.664863 37 H 9.631546 7.922928 6.522876 5.651736 6.780386 38 H 11.429025 9.852089 8.136127 7.308306 8.351959 39 H 13.576081 12.120732 10.212329 9.407834 10.339830 40 H 12.360844 11.487735 9.152652 8.409154 8.933873 41 H 9.927957 9.033672 6.730295 5.937505 6.501451 42 H 3.739165 3.331308 1.083187 2.175801 2.845118 43 H 4.119691 2.786574 1.087936 2.150013 3.469710 16 17 18 19 20 16 C 0.000000 17 C 1.382751 0.000000 18 C 2.428430 1.392100 0.000000 19 C 2.811739 2.398709 1.384430 0.000000 20 C 2.389251 2.707451 2.354761 1.365775 0.000000 21 C 3.546848 4.673825 4.970520 4.268886 2.988488 22 C 4.489143 5.658328 6.075418 5.483255 4.278653 23 C 6.422898 7.618834 8.213894 7.780958 6.637312 24 C 6.536755 7.623655 7.988098 7.385432 6.285640 25 C 7.840912 8.839902 9.086218 8.421033 7.400452 26 C 8.955214 9.992900 10.333401 9.737252 8.705449 27 C 10.178989 11.154311 11.405140 10.763859 9.789689 28 C 10.417371 11.290293 11.371722 10.636161 9.746786 29 C 9.483275 10.289882 10.256536 9.450124 8.605885 30 C 8.160548 9.023407 9.056894 8.270027 7.356687 31 C 11.775926 12.601358 12.622375 11.866296 11.030153 32 H 4.733896 4.854154 5.045986 5.010360 4.812806 33 H 4.039660 5.146260 6.067298 6.029301 5.069948 34 H 1.079261 2.126603 3.392342 3.889488 3.387975 35 H 3.385329 2.127492 1.086025 2.172273 3.360767 36 H 3.946132 4.852627 4.840007 3.898748 2.685614 37 H 7.278763 8.481986 9.155401 8.792603 7.662748 38 H 8.993987 10.101035 10.578598 10.071409 8.994468 39 H 11.055638 12.056272 12.367552 11.768500 10.781680 40 H 9.900370 10.608496 10.436024 9.564984 8.814798 41 H 7.499064 8.291493 8.211421 7.351659 6.480645 42 H 4.062821 5.006915 5.090954 4.186857 2.943819 43 H 4.397417 5.621040 6.098638 5.470011 4.169120 21 22 23 24 25 21 C 0.000000 22 C 1.376966 0.000000 23 C 3.776127 2.414374 0.000000 24 C 3.516044 2.218252 1.403212 0.000000 25 C 4.793118 3.598287 2.550999 1.467611 0.000000 26 C 6.004380 4.716105 3.012102 2.499842 1.397124 27 C 7.200768 5.971248 4.393359 3.765363 2.413274 28 C 7.395231 6.315479 5.203549 4.250654 2.783263 29 C 6.456779 5.538018 4.959598 3.745619 2.413831 30 C 5.093919 4.157677 3.788116 2.470832 1.398109 31 C 8.773846 7.728001 6.606129 5.678609 4.211241 32 H 6.502632 7.733787 9.812426 9.941101 11.274343 33 H 4.634378 5.294128 6.674705 7.270896 8.720115 34 H 3.876780 4.595346 6.233730 6.576974 7.943905 35 H 6.006799 7.072465 9.161085 8.904375 9.943450 36 H 1.080693 2.083483 4.442545 3.855218 4.913406 37 H 4.819496 3.473779 1.077436 2.231753 2.932764 38 H 6.182644 4.826485 2.704431 2.736063 2.159416 39 H 8.131470 6.855818 5.044521 4.638476 3.393230 40 H 6.938576 6.179423 5.901881 4.610829 3.394494 41 H 4.467791 3.771748 4.060653 2.659535 2.142532 42 H 2.684926 3.867853 6.054870 5.872816 7.068542 43 H 2.814595 3.531003 5.238709 5.438702 6.760872 26 27 28 29 30 26 C 0.000000 27 C 1.382331 0.000000 28 C 2.403222 1.397385 0.000000 29 C 2.786103 2.424230 1.398224 0.000000 30 C 2.413134 2.784985 2.402401 1.381192 0.000000 31 C 3.707812 2.444834 1.427979 2.446455 3.707589 32 H 12.425246 13.664814 13.859307 12.843387 11.521105 33 H 9.580600 10.931472 11.478933 10.778942 9.408070 34 H 8.942952 10.221258 10.599377 9.778688 8.436929 35 H 11.187616 12.215052 12.129265 10.996729 9.850278 36 H 6.234478 7.305240 7.295036 6.208759 4.911990 37 H 2.874212 4.204064 5.248805 5.290001 4.304470 38 H 1.080152 2.124177 3.375660 3.866162 3.399074 39 H 2.140969 1.079801 2.151380 3.401795 3.864769 40 H 3.866070 3.401577 2.151880 1.079987 2.140989 41 H 3.387590 3.864571 3.385342 2.139554 1.079662 42 H 8.259739 9.410556 9.528157 8.521236 7.236271 43 H 7.754278 9.009307 9.379973 8.583382 7.258450 31 32 33 34 35 31 C 0.000000 32 H 15.213171 0.000000 33 H 12.898615 4.154428 0.000000 34 H 11.984296 5.015119 3.576555 0.000000 35 H 13.337602 5.633397 7.023516 4.248532 0.000000 36 H 8.611439 6.652083 5.401900 4.510687 5.825275 37 H 6.578747 10.669401 7.298136 6.981068 10.087429 38 H 4.566997 12.443195 9.315020 8.853165 11.460652 39 H 2.665370 14.558129 11.653133 11.029840 13.179120 40 H 2.667068 13.168772 11.399964 10.295430 11.118581 41 H 4.583007 10.758295 8.967789 7.889338 8.990551 42 H 10.851531 4.578656 3.826608 4.527873 6.124767 43 H 10.756196 5.144262 2.779290 4.440395 7.174498 36 37 38 39 40 36 H 0.000000 37 H 5.517109 0.000000 38 H 6.584126 2.202805 0.000000 39 H 8.301610 4.644629 2.446347 0.000000 40 H 6.534092 6.311421 4.946095 4.292209 0.000000 41 H 4.107885 4.786463 4.288512 4.944368 2.472315 42 H 2.670145 7.024155 8.421340 10.335537 8.866405 43 H 3.371972 6.058599 7.697520 9.821222 9.122276 41 42 43 41 H 0.000000 42 H 6.508754 0.000000 43 H 6.755899 1.779608 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352686 0.0584588 0.0556453 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1231425389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0879551826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000198 0.000146 -0.000356 Rot= 1.000000 -0.000008 -0.000015 -0.000023 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2640 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2485 1703. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609018 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030786 0.000021098 0.000048371 2 9 -0.000012849 -0.000016422 -0.000040552 3 9 -0.000019854 0.000003559 -0.000009904 4 8 0.000022442 0.000010177 -0.000042584 5 1 -0.000016472 0.000003235 -0.000006908 6 7 -0.000025776 0.000024238 -0.000030348 7 7 -0.000038388 -0.000026025 -0.000022515 8 7 0.000054777 -0.000026643 0.000002047 9 7 -0.000009261 0.000022653 0.000034926 10 7 -0.000012273 -0.000001723 -0.000013602 11 6 0.000032508 0.000034230 -0.000030489 12 6 -0.000025800 0.000009638 0.000075293 13 6 0.000000761 0.000003300 0.000004747 14 6 -0.000145434 0.000000675 0.000045958 15 6 0.000079807 0.000000235 -0.000016196 16 6 0.000015558 -0.000008302 -0.000015025 17 6 -0.000019554 0.000095764 0.000034893 18 6 -0.000018423 -0.000088826 0.000000354 19 6 -0.000006994 0.000043824 -0.000003665 20 6 0.000044017 -0.000031793 0.000027730 21 6 0.000039437 -0.000005818 -0.000014581 22 6 0.000040194 -0.000068656 -0.000007223 23 6 0.000033497 -0.000016627 -0.000046344 24 6 -0.000026679 0.000035002 0.000022986 25 6 0.000007429 0.000018179 -0.000011464 26 6 0.000003513 0.000005144 -0.000027319 27 6 -0.000005060 0.000029998 0.000008946 28 6 -0.000006438 -0.000019181 -0.000028155 29 6 -0.000006299 -0.000000201 0.000023924 30 6 0.000022603 -0.000037381 -0.000020206 31 6 0.000031731 0.000007192 0.000043231 32 1 0.000003064 0.000000990 -0.000012976 33 1 0.000001194 -0.000013895 0.000008512 34 1 -0.000010378 -0.000003430 0.000015388 35 1 -0.000000347 0.000007123 -0.000013543 36 1 -0.000017131 0.000004360 0.000014986 37 1 0.000001913 -0.000013756 0.000001935 38 1 -0.000001348 -0.000011610 -0.000005067 39 1 0.000000489 -0.000003089 0.000003888 40 1 0.000003310 0.000001080 0.000003102 41 1 0.000003105 0.000006096 -0.000003371 42 1 0.000007807 0.000015865 0.000002300 43 1 0.000006386 -0.000010277 -0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145434 RMS 0.000029279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066912 RMS 0.000017866 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 DE= -1.27D-06 DEPred=-1.19D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 2.5953D-01 3.3012D-02 Trust test= 1.07D+00 RLast= 1.10D-02 DXMaxT set to 1.54D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00420 0.00547 0.01016 0.01205 0.01237 Eigenvalues --- 0.01353 0.01479 0.01618 0.01683 0.01794 Eigenvalues --- 0.01842 0.01867 0.01912 0.02080 0.02104 Eigenvalues --- 0.02123 0.02127 0.02145 0.02183 0.02192 Eigenvalues --- 0.02195 0.02224 0.02225 0.02232 0.02256 Eigenvalues --- 0.02259 0.02261 0.02280 0.02343 0.02356 Eigenvalues --- 0.02411 0.02498 0.02532 0.02563 0.02913 Eigenvalues --- 0.03433 0.05396 0.05530 0.06417 0.07015 Eigenvalues --- 0.08299 0.08495 0.09223 0.11960 0.12698 Eigenvalues --- 0.15834 0.15938 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16042 0.16066 Eigenvalues --- 0.16169 0.17437 0.18774 0.22013 0.22041 Eigenvalues --- 0.22935 0.23058 0.23365 0.23548 0.23665 Eigenvalues --- 0.23763 0.24007 0.24831 0.24949 0.24965 Eigenvalues --- 0.25046 0.25100 0.25709 0.25858 0.26411 Eigenvalues --- 0.27092 0.28171 0.29219 0.33345 0.34657 Eigenvalues --- 0.34876 0.35204 0.35445 0.35585 0.35788 Eigenvalues --- 0.35872 0.35888 0.35946 0.36002 0.36041 Eigenvalues --- 0.36302 0.36355 0.36460 0.37425 0.37766 Eigenvalues --- 0.40451 0.41303 0.42153 0.42416 0.42939 Eigenvalues --- 0.43478 0.44017 0.44941 0.46100 0.46188 Eigenvalues --- 0.46907 0.47032 0.47270 0.47355 0.48712 Eigenvalues --- 0.49336 0.50574 0.52047 0.52466 0.52824 Eigenvalues --- 0.53952 0.54217 0.54651 0.56553 0.57044 Eigenvalues --- 0.60591 0.67355 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-8.10424098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61102 -0.38491 -0.13030 -0.04940 -0.01928 RFO-DIIS coefs: -0.02521 -0.00191 Iteration 1 RMS(Cart)= 0.00295812 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00002 0.00015 -0.00017 -0.00002 3.33879 R2 3.17016 -0.00004 -0.00002 -0.00021 -0.00023 3.16993 R3 2.54876 0.00004 -0.00010 0.00017 0.00008 2.54883 R4 2.60201 -0.00002 0.00001 0.00009 0.00010 2.60211 R5 1.82358 0.00001 -0.00007 0.00005 -0.00001 1.82356 R6 2.66052 -0.00001 0.00042 -0.00023 0.00019 2.66070 R7 2.56480 0.00001 0.00006 -0.00001 0.00005 2.56485 R8 2.49012 0.00006 -0.00003 0.00012 0.00009 2.49021 R9 2.55373 0.00003 0.00002 0.00002 0.00004 2.55377 R10 2.48892 -0.00000 -0.00004 0.00001 -0.00003 2.48889 R11 2.53985 -0.00004 0.00003 -0.00009 -0.00006 2.53979 R12 2.71940 0.00000 0.00000 0.00002 0.00002 2.71942 R13 2.53273 0.00003 -0.00001 0.00012 0.00011 2.53284 R14 2.51944 -0.00002 0.00003 -0.00012 -0.00009 2.51935 R15 2.19014 -0.00001 0.00002 -0.00002 0.00000 2.19014 R16 2.03581 0.00001 -0.00001 0.00004 0.00002 2.03584 R17 2.03319 0.00002 -0.00003 0.00006 0.00003 2.03322 R18 2.92123 0.00003 0.00011 0.00014 0.00024 2.92148 R19 2.04693 0.00002 -0.00001 0.00006 0.00005 2.04697 R20 2.05590 0.00001 -0.00004 0.00005 0.00001 2.05591 R21 2.94018 -0.00002 -0.00033 -0.00007 -0.00040 2.93978 R22 2.78212 0.00000 0.00005 0.00003 0.00008 2.78220 R23 2.63457 0.00002 -0.00017 0.00011 -0.00006 2.63452 R24 2.62794 -0.00001 0.00010 -0.00005 0.00005 2.62799 R25 2.61302 0.00002 0.00006 0.00002 0.00008 2.61310 R26 2.03951 0.00000 0.00001 0.00001 0.00002 2.03953 R27 2.63069 -0.00007 0.00009 -0.00028 -0.00019 2.63050 R28 2.61619 0.00003 -0.00010 0.00022 0.00012 2.61631 R29 2.05229 0.00001 -0.00004 0.00006 0.00002 2.05231 R30 2.58094 0.00004 -0.00025 0.00025 -0.00000 2.58094 R31 2.60209 0.00002 -0.00015 0.00005 -0.00010 2.60199 R32 2.04221 0.00001 -0.00003 0.00002 -0.00001 2.04221 R33 2.65169 0.00003 -0.00003 0.00018 0.00014 2.65183 R34 2.03606 0.00001 -0.00001 0.00005 0.00004 2.03609 R35 2.77338 -0.00003 0.00004 -0.00013 -0.00009 2.77330 R36 2.64018 -0.00002 0.00001 -0.00005 -0.00004 2.64014 R37 2.64204 -0.00002 0.00003 -0.00008 -0.00005 2.64199 R38 2.61223 0.00002 0.00001 0.00006 0.00007 2.61230 R39 2.04119 0.00001 -0.00004 0.00005 0.00001 2.04120 R40 2.64068 -0.00002 0.00002 -0.00006 -0.00005 2.64063 R41 2.04053 0.00000 -0.00003 0.00002 -0.00000 2.04052 R42 2.64226 -0.00001 0.00003 -0.00003 -0.00000 2.64226 R43 2.69849 0.00002 -0.00007 0.00010 0.00004 2.69853 R44 2.61008 0.00002 -0.00004 0.00008 0.00005 2.61012 R45 2.04088 0.00000 -0.00002 0.00001 -0.00001 2.04087 R46 2.04027 0.00001 -0.00002 0.00003 0.00002 2.04028 A1 1.55279 0.00001 -0.00006 0.00008 0.00002 1.55281 A2 1.90705 -0.00001 -0.00017 -0.00002 -0.00019 1.90686 A3 1.78879 0.00002 0.00000 0.00008 0.00008 1.78887 A4 1.78499 0.00003 0.00006 0.00005 0.00011 1.78510 A5 1.91587 0.00000 -0.00006 0.00004 -0.00003 1.91585 A6 2.10703 0.00002 -0.00006 0.00008 0.00002 2.10705 A7 2.25370 -0.00003 0.00012 -0.00019 -0.00007 2.25363 A8 1.95721 -0.00000 0.00003 0.00000 0.00003 1.95724 A9 2.01047 -0.00004 -0.00004 -0.00010 -0.00013 2.01034 A10 2.15088 0.00001 0.00000 0.00002 0.00002 2.15091 A11 2.12180 0.00002 0.00004 0.00008 0.00011 2.12192 A12 1.92454 -0.00002 0.00004 -0.00008 -0.00004 1.92450 A13 2.21961 0.00001 0.00004 0.00001 0.00005 2.21966 A14 2.13903 0.00001 -0.00008 0.00006 -0.00001 2.13902 A15 1.93019 -0.00001 -0.00003 -0.00006 -0.00010 1.93009 A16 1.87866 0.00001 -0.00004 0.00003 -0.00001 1.87865 A17 1.91748 -0.00000 0.00010 -0.00013 -0.00003 1.91745 A18 1.92807 0.00001 -0.00006 0.00010 0.00004 1.92810 A19 1.88805 0.00001 0.00012 0.00000 0.00012 1.88817 A20 1.92167 -0.00000 -0.00009 0.00007 -0.00002 1.92165 A21 1.83159 0.00001 -0.00009 -0.00011 -0.00020 1.83139 A22 1.95235 -0.00003 0.00007 -0.00024 -0.00016 1.95219 A23 1.95698 0.00002 -0.00085 0.00056 -0.00029 1.95669 A24 1.92004 -0.00002 -0.00009 -0.00020 -0.00029 1.91976 A25 1.95070 -0.00005 -0.00001 -0.00039 -0.00041 1.95029 A26 1.85405 0.00006 0.00094 0.00035 0.00130 1.85535 A27 2.09269 -0.00003 0.00011 -0.00020 -0.00009 2.09260 A28 2.12480 0.00004 -0.00008 0.00033 0.00024 2.12504 A29 2.06257 -0.00001 -0.00006 -0.00009 -0.00015 2.06242 A30 2.06543 0.00001 0.00017 -0.00005 0.00012 2.06555 A31 2.13974 -0.00001 -0.00020 0.00004 -0.00017 2.13958 A32 2.07642 0.00000 0.00004 0.00003 0.00007 2.07648 A33 2.06185 0.00000 -0.00005 0.00004 -0.00001 2.06184 A34 2.08885 -0.00001 0.00016 -0.00008 0.00007 2.08892 A35 2.13151 0.00000 -0.00011 0.00007 -0.00004 2.13147 A36 2.08601 0.00001 -0.00019 0.00024 0.00005 2.08607 A37 2.05548 -0.00000 0.00006 -0.00012 -0.00006 2.05542 A38 2.14079 -0.00000 0.00012 -0.00010 0.00002 2.14081 A39 2.05576 -0.00000 0.00033 -0.00042 -0.00008 2.05568 A40 2.03487 0.00002 0.00006 -0.00001 0.00005 2.03492 A41 2.08675 -0.00001 0.00011 -0.00025 -0.00014 2.08661 A42 2.16062 -0.00001 -0.00017 0.00027 0.00010 2.16072 A43 2.22638 0.00006 -0.00029 0.00036 0.00006 2.22644 A44 2.04250 -0.00001 0.00021 -0.00008 0.00013 2.04264 A45 2.01426 -0.00005 0.00008 -0.00027 -0.00019 2.01407 A46 1.96822 -0.00000 -0.00001 -0.00003 -0.00004 1.96818 A47 2.19301 0.00006 -0.00007 0.00031 0.00024 2.19325 A48 2.12058 -0.00006 0.00008 -0.00027 -0.00018 2.12040 A49 1.95296 0.00000 0.00009 -0.00002 0.00008 1.95303 A50 2.10068 -0.00001 -0.00005 -0.00002 -0.00007 2.10061 A51 2.22952 0.00001 -0.00004 0.00004 -0.00000 2.22952 A52 1.99357 -0.00000 -0.00005 -0.00004 -0.00009 1.99348 A53 2.10128 -0.00001 -0.00000 -0.00003 -0.00003 2.10125 A54 2.18829 0.00002 0.00005 0.00007 0.00012 2.18841 A55 2.12077 -0.00001 0.00004 -0.00002 0.00002 2.12079 A56 2.07886 0.00000 -0.00003 -0.00001 -0.00004 2.07882 A57 2.08356 0.00000 -0.00001 0.00003 0.00002 2.08357 A58 2.10333 -0.00000 0.00000 -0.00003 -0.00002 2.10331 A59 2.10795 -0.00000 0.00004 -0.00002 0.00003 2.10798 A60 2.07189 0.00000 -0.00005 0.00004 -0.00000 2.07189 A61 2.08852 0.00000 -0.00001 0.00003 0.00001 2.08853 A62 2.09993 -0.00000 -0.00002 0.00000 -0.00001 2.09992 A63 2.09473 -0.00000 0.00003 -0.00003 -0.00000 2.09473 A64 2.09893 -0.00000 0.00002 -0.00002 -0.00000 2.09892 A65 2.09150 0.00000 -0.00002 0.00003 0.00001 2.09150 A66 2.09276 0.00000 -0.00000 -0.00000 -0.00001 2.09276 A67 2.08771 -0.00000 -0.00002 0.00001 -0.00001 2.08770 A68 2.09406 -0.00000 0.00003 -0.00003 0.00000 2.09406 A69 2.10141 0.00000 -0.00000 0.00002 0.00001 2.10143 A70 2.10433 -0.00000 0.00003 -0.00002 0.00001 2.10434 A71 2.07938 0.00000 -0.00001 0.00003 0.00002 2.07940 A72 2.09948 -0.00000 -0.00002 -0.00001 -0.00003 2.09945 A73 3.14178 0.00001 -0.00045 0.00044 -0.00001 3.14177 A74 3.14179 -0.00003 0.00054 -0.00254 -0.00201 3.13978 D1 -0.00553 -0.00000 0.00040 -0.00025 0.00014 -0.00538 D2 3.08034 -0.00000 0.00049 -0.00003 0.00046 3.08079 D3 0.00166 0.00001 -0.00049 0.00035 -0.00014 0.00152 D4 3.13620 0.00000 -0.00019 0.00025 0.00005 3.13626 D5 -2.84766 0.00000 0.00160 -0.00018 0.00141 -2.84624 D6 -0.76628 -0.00003 0.00148 -0.00062 0.00086 -0.76542 D7 1.31457 0.00004 0.00215 0.00005 0.00220 1.31677 D8 0.00340 -0.00002 0.00011 -0.00074 -0.00063 0.00277 D9 3.13689 -0.00000 0.00001 -0.00004 -0.00003 3.13686 D10 -0.01131 0.00001 0.00001 0.00025 0.00025 -0.01106 D11 3.13316 0.00001 0.00002 0.00021 0.00024 3.13340 D12 -0.01249 -0.00001 0.00017 -0.00069 -0.00052 -0.01301 D13 -3.04187 0.00000 0.00025 -0.00011 0.00014 -3.04172 D14 0.00562 0.00002 -0.00018 0.00090 0.00072 0.00634 D15 -3.12802 0.00000 -0.00007 0.00021 0.00013 -3.12789 D16 0.01577 0.00000 -0.00012 0.00028 0.00016 0.01593 D17 -3.12855 0.00000 -0.00013 0.00032 0.00018 -3.12837 D18 3.03294 -0.00001 -0.00022 -0.00034 -0.00056 3.03239 D19 -0.11138 -0.00001 -0.00024 -0.00030 -0.00054 -0.11192 D20 1.75998 -0.00000 -0.00025 -0.00019 -0.00044 1.75954 D21 -0.34773 -0.00001 -0.00013 -0.00029 -0.00042 -0.34815 D22 -2.44024 -0.00001 -0.00006 -0.00032 -0.00037 -2.44061 D23 -1.24535 0.00001 -0.00013 0.00049 0.00035 -1.24499 D24 2.93013 0.00001 -0.00001 0.00038 0.00037 2.93050 D25 0.83762 0.00001 0.00006 0.00036 0.00042 0.83804 D26 0.00799 0.00000 -0.00018 0.00007 -0.00010 0.00789 D27 -3.08049 -0.00000 -0.00026 -0.00016 -0.00041 -3.08091 D28 -0.00681 0.00000 -0.00021 0.00020 -0.00001 -0.00682 D29 -3.13829 -0.00000 -0.00009 -0.00006 -0.00014 -3.13843 D30 1.21238 -0.00002 -0.00007 -0.00026 -0.00033 1.21205 D31 -0.89052 0.00002 -0.00005 0.00018 0.00013 -0.89038 D32 -2.94573 -0.00001 -0.00116 0.00012 -0.00104 -2.94677 D33 -2.99276 -0.00002 -0.00017 -0.00021 -0.00038 -2.99314 D34 1.18752 0.00002 -0.00016 0.00024 0.00008 1.18760 D35 -0.86769 -0.00001 -0.00127 0.00018 -0.00109 -0.86878 D36 -0.88826 -0.00001 -0.00025 -0.00006 -0.00031 -0.88857 D37 -2.99116 0.00003 -0.00023 0.00038 0.00015 -2.99101 D38 1.23681 -0.00000 -0.00134 0.00032 -0.00102 1.23579 D39 -0.06752 0.00002 -0.00187 0.00084 -0.00103 -0.06855 D40 -3.12267 0.00002 -0.00143 0.00030 -0.00113 -3.12380 D41 1.96087 0.00001 -0.00199 0.00044 -0.00156 1.95931 D42 -1.09428 0.00000 -0.00156 -0.00010 -0.00166 -1.09594 D43 -2.20813 -0.00003 -0.00149 0.00006 -0.00143 -2.20956 D44 1.01991 -0.00003 -0.00106 -0.00048 -0.00153 1.01837 D45 0.10180 0.00001 0.00092 0.00054 0.00145 0.10325 D46 -3.02870 0.00000 0.00054 0.00021 0.00075 -3.02795 D47 -1.94932 0.00001 0.00161 0.00057 0.00217 -1.94715 D48 1.20336 0.00000 0.00122 0.00024 0.00146 1.20483 D49 2.23948 0.00002 0.00113 0.00081 0.00194 2.24142 D50 -0.89102 0.00001 0.00074 0.00049 0.00123 -0.88978 D51 -3.08671 -0.00001 0.00014 -0.00036 -0.00023 -3.08694 D52 -0.00654 0.00000 0.00013 0.00003 0.00015 -0.00638 D53 -0.02851 -0.00000 -0.00029 0.00017 -0.00011 -0.02862 D54 3.05167 0.00001 -0.00030 0.00057 0.00027 3.05194 D55 0.04112 -0.00000 0.00002 -0.00010 -0.00008 0.04104 D56 3.13569 0.00000 -0.00003 0.00027 0.00024 3.13592 D57 -3.01547 -0.00001 0.00044 -0.00063 -0.00018 -3.01565 D58 0.07910 -0.00000 0.00039 -0.00025 0.00014 0.07923 D59 3.13629 -0.00001 0.00011 -0.00052 -0.00042 3.13587 D60 -0.05286 0.00000 0.00009 0.00009 0.00018 -0.05269 D61 0.05383 -0.00002 0.00013 -0.00090 -0.00078 0.05306 D62 -3.13531 -0.00001 0.00011 -0.00029 -0.00018 -3.13550 D63 -3.10152 0.00001 -0.00000 0.00035 0.00035 -3.10116 D64 0.08458 0.00000 -0.00004 -0.00003 -0.00007 0.08451 D65 0.08835 -0.00000 0.00002 -0.00027 -0.00025 0.08810 D66 -3.00874 -0.00001 -0.00002 -0.00065 -0.00067 -3.00942 D67 -0.03878 0.00000 0.00006 0.00019 0.00025 -0.03853 D68 3.05604 0.00001 0.00010 0.00059 0.00069 3.05673 D69 3.04870 0.00001 -0.00033 0.00045 0.00012 3.04882 D70 -0.04455 -0.00000 -0.00027 0.00006 -0.00021 -0.04476 D71 0.08851 -0.00001 -0.00134 -0.00031 -0.00165 0.08686 D72 -3.11336 -0.00001 -0.00124 -0.00006 -0.00130 -3.11466 D73 -3.06403 -0.00001 -0.00096 0.00001 -0.00095 -3.06497 D74 0.01730 -0.00000 -0.00087 0.00026 -0.00060 0.01669 D75 0.00253 -0.00001 0.00052 -0.00040 0.00012 0.00265 D76 3.13342 -0.00000 0.00039 -0.00013 0.00026 3.13368 D77 -3.13137 -0.00000 0.00019 -0.00028 -0.00009 -3.13147 D78 -0.00048 0.00000 0.00006 -0.00001 0.00005 -0.00044 D79 -3.07277 -0.00001 -0.00141 -0.00076 -0.00217 -3.07494 D80 0.06950 -0.00001 -0.00139 -0.00076 -0.00215 0.06735 D81 0.08014 -0.00002 -0.00127 -0.00105 -0.00232 0.07782 D82 -3.06078 -0.00002 -0.00125 -0.00104 -0.00230 -3.06307 D83 -3.13849 -0.00000 -0.00000 -0.00000 -0.00001 -3.13850 D84 0.00883 -0.00000 -0.00011 -0.00007 -0.00018 0.00865 D85 0.00243 -0.00000 -0.00002 -0.00000 -0.00003 0.00240 D86 -3.13344 -0.00000 -0.00013 -0.00008 -0.00020 -3.13364 D87 3.13868 0.00000 -0.00000 0.00000 -0.00000 3.13868 D88 -0.00136 -0.00000 -0.00000 -0.00001 -0.00001 -0.00138 D89 -0.00225 0.00000 0.00001 0.00001 0.00002 -0.00223 D90 3.14089 -0.00000 0.00001 -0.00001 0.00001 3.14090 D91 -0.00080 -0.00000 0.00002 -0.00003 -0.00001 -0.00081 D92 -3.14074 -0.00000 -0.00003 -0.00000 -0.00003 -3.14077 D93 3.13518 0.00000 0.00012 0.00004 0.00017 3.13535 D94 -0.00476 0.00000 0.00008 0.00007 0.00015 -0.00461 D95 -0.00102 0.00000 -0.00001 0.00006 0.00005 -0.00097 D96 3.14102 0.00000 -0.00004 0.00013 0.00009 3.14110 D97 3.13892 0.00000 0.00003 0.00003 0.00007 3.13899 D98 -0.00222 0.00000 0.00000 0.00010 0.00010 -0.00212 D99 0.00120 -0.00000 0.00000 -0.00006 -0.00006 0.00114 D100 -3.14129 0.00000 0.00002 -0.00000 0.00002 -3.14127 D101 -3.14084 -0.00000 0.00004 -0.00013 -0.00009 -3.14094 D102 -0.00014 -0.00000 0.00005 -0.00007 -0.00002 -0.00016 D103 0.00045 0.00000 -0.00000 0.00003 0.00002 0.00048 D104 3.14048 0.00000 -0.00001 0.00004 0.00003 3.14052 D105 -3.14024 -0.00000 -0.00002 -0.00003 -0.00005 -3.14029 D106 -0.00021 -0.00000 -0.00002 -0.00002 -0.00004 -0.00026 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.012738 0.000006 NO RMS Displacement 0.002957 0.000004 NO Predicted change in Energy=-4.046554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229036 5.343581 7.760954 2 9 0 -0.197305 7.369156 1.416625 3 9 0 2.997487 10.100307 4.849611 4 8 0 2.755303 5.898728 5.089458 5 1 0 1.811976 5.709154 5.015988 6 7 0 4.876631 6.222214 1.531697 7 7 0 4.824071 8.229692 2.563889 8 7 0 4.703940 7.227725 3.462722 9 7 0 1.901874 7.716932 8.766542 10 7 0 -0.132838 9.169642 15.925175 11 6 0 4.928879 7.574363 1.426250 12 6 0 4.725699 6.043001 2.828461 13 6 0 4.439541 7.511017 4.848622 14 6 0 2.943905 7.291545 5.172586 15 6 0 2.059592 8.057821 4.147448 16 6 0 1.276429 7.348297 3.238150 17 6 0 0.553643 8.060199 2.298528 18 6 0 0.538102 9.451924 2.275592 19 6 0 1.346710 10.157737 3.150117 20 6 0 2.099124 9.443659 4.038545 21 6 0 2.590125 7.820390 6.500278 22 6 0 2.231208 7.104805 7.620551 23 6 0 1.789982 5.502824 9.372080 24 6 0 1.658808 6.848357 9.748313 25 6 0 1.277684 7.324268 11.083229 26 6 0 1.094336 6.439756 12.149024 27 6 0 0.731706 6.910378 13.397205 28 6 0 0.548492 8.281798 13.592809 29 6 0 0.731653 9.175334 12.533059 30 6 0 1.093788 8.694718 11.289828 31 6 0 0.173301 8.771868 14.880537 32 1 0 5.053872 8.089106 0.488149 33 1 0 4.632213 5.105892 3.348767 34 1 0 1.256828 6.269698 3.205417 35 1 0 -0.149138 9.939010 1.590082 36 1 0 2.601133 8.894357 6.620126 37 1 0 1.637153 4.629074 9.983727 38 1 0 1.237566 5.377368 12.016532 39 1 0 0.591574 6.224023 14.218939 40 1 0 0.589146 10.234403 12.689343 41 1 0 1.237123 9.374854 10.463657 42 1 0 4.719791 8.541092 5.032345 43 1 0 5.024856 6.845937 5.480045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088060 0.000000 3 F 5.629642 5.426903 0.000000 4 O 2.778856 4.936573 4.215381 0.000000 5 H 2.800433 4.443898 4.551410 0.964988 0.000000 6 N 6.825350 5.203225 5.438690 4.154798 4.668579 7 N 6.486396 5.222160 3.472771 4.011445 4.630185 8 N 5.305653 5.313070 3.617619 2.865255 3.616925 9 N 2.598276 7.651718 4.714147 4.189887 4.255104 10 N 9.320499 14.619984 11.546999 11.681310 11.608947 11 C 7.238372 5.130299 4.672266 4.577257 5.106888 12 C 5.572432 5.290363 4.851133 3.002562 3.658758 13 C 4.250388 5.770535 2.963771 2.343957 3.190426 14 C 3.317417 4.896986 2.827777 1.407984 1.951858 15 C 4.522526 3.609049 2.354661 2.456233 2.516329 16 C 5.038065 2.343135 3.623866 2.777707 2.476753 17 C 6.326536 1.348784 4.079514 4.160355 3.807283 18 C 7.058820 2.369930 3.618640 5.045693 4.810494 19 C 6.724166 3.628383 2.369946 4.887159 4.846424 20 C 5.539300 4.056059 1.376979 3.755199 3.870965 21 C 2.802547 5.815231 2.844058 2.389661 2.695542 22 C 1.766812 6.667552 4.151906 2.852320 2.984517 23 C 1.677454 8.409623 6.561069 4.407883 4.361031 24 C 2.557168 8.551808 6.030300 4.879450 4.869923 25 C 3.983177 9.778591 7.037194 6.335678 6.301228 26 C 4.663079 10.849724 8.384691 7.272482 7.206178 27 C 6.038558 12.025300 9.400573 8.610287 8.535498 28 C 6.742987 12.233094 9.260025 9.102528 9.043050 29 C 6.300593 11.300458 8.063805 8.380841 8.347926 30 C 4.997184 10.045107 6.861205 7.001627 6.985016 31 C 8.165026 13.541856 10.505248 10.525535 10.458241 32 H 8.271112 5.381009 5.224557 5.590457 6.056020 33 H 5.029826 5.672722 5.465257 2.679811 3.331259 34 H 4.749294 2.554034 4.517392 2.435704 1.974985 35 H 8.053157 2.576152 4.533410 6.083197 5.785713 36 H 3.748060 6.101960 2.178562 3.367566 3.652607 37 H 2.408643 9.179789 7.625224 5.178431 5.086803 38 H 4.369679 10.880446 8.761747 7.110534 7.031902 39 H 6.720270 12.877613 10.421050 9.388022 9.297784 40 H 7.134311 11.657714 8.202407 9.013798 8.991861 41 H 4.953752 9.377057 5.928126 6.578020 6.591276 42 H 4.886025 6.214877 2.330423 3.293108 4.059005 43 H 3.908482 6.637478 3.885690 2.490107 3.439509 6 7 8 9 10 6 N 0.000000 7 N 2.257909 0.000000 8 N 2.183972 1.351395 0.000000 9 N 7.964066 6.875687 6.018422 0.000000 10 N 15.522705 14.282102 13.508450 7.582642 0.000000 11 C 1.357261 1.317066 2.077974 7.941220 15.439713 12 C 1.317762 2.204834 1.343998 6.785045 14.314510 13 C 3.585255 2.425770 1.439055 4.672500 12.097427 14 C 4.258518 3.349693 2.454675 3.766073 11.340713 15 C 4.259967 3.190540 2.854905 4.634341 12.031532 16 C 4.140230 3.717156 3.436975 5.575858 12.894338 17 C 4.759669 4.282020 4.390139 6.615948 13.688961 18 C 5.459602 4.466151 4.869348 6.855837 13.668979 19 C 5.528831 4.019087 4.466954 6.148980 12.898353 20 C 4.937261 3.327711 3.467996 5.037306 12.097468 21 C 5.698165 4.544580 3.747828 2.370727 9.902712 22 C 6.697117 5.792939 4.839117 1.340320 8.878010 23 C 8.456745 7.936811 6.810796 2.298145 7.751507 24 C 8.846425 7.971382 6.994670 1.333184 6.837542 25 C 10.266388 9.272314 8.355877 2.431221 5.370235 26 C 11.273009 10.439809 9.439385 3.704657 4.818460 27 C 12.587465 11.655419 10.703892 4.843848 3.498906 28 C 12.978641 11.828795 10.999886 5.044162 2.586969 29 C 12.121541 10.817878 10.091742 4.205116 3.500547 30 C 10.753804 9.501225 8.743503 2.824188 4.818362 31 C 14.381015 13.176625 12.380532 6.440635 1.158972 32 H 2.146087 2.093148 3.116490 8.865968 16.320885 33 H 2.146546 3.226603 2.126101 6.604890 14.049407 34 H 3.988304 4.120480 3.587004 5.782446 13.119951 35 H 6.251108 5.348166 5.866022 7.787545 14.355734 36 H 6.181452 4.672932 4.143508 2.546055 9.702285 37 H 9.190709 8.841657 7.660396 3.329638 7.684429 38 H 11.130513 10.504819 9.413141 4.059224 5.615768 39 H 13.391334 12.560929 11.559203 5.802956 3.480329 40 H 12.608460 11.156983 10.540502 4.842445 3.482182 41 H 10.147171 8.751225 8.101980 2.463899 5.634455 42 H 4.201944 2.490205 2.046680 4.750171 11.941392 43 H 4.000057 3.234047 2.078062 4.616569 11.878643 11 12 13 14 15 11 C 0.000000 12 C 2.086277 0.000000 13 C 3.457759 2.513564 0.000000 14 C 4.249134 3.198214 1.545978 0.000000 15 C 3.983900 3.592681 2.540630 1.555666 0.000000 16 C 4.083440 3.710675 3.553220 2.554553 1.394127 17 C 4.487716 4.664330 4.680255 3.816332 2.384616 18 C 4.850314 5.427927 5.060517 4.341394 2.786090 19 C 4.741041 5.334049 4.410856 3.854408 2.431566 20 C 4.280872 4.464042 3.141478 2.575131 1.390672 21 C 5.592501 4.604566 2.498804 1.472278 2.423562 22 C 6.772539 5.505818 3.567259 2.556431 3.605570 23 C 8.790914 7.192299 5.613793 4.708164 5.822154 24 C 8.970908 7.611752 5.672616 4.773382 5.743965 25 C 10.327198 9.037237 6.993035 6.141096 7.018158 26 C 11.444167 10.010849 8.101474 7.267540 8.220406 27 C 12.702792 11.331490 9.337403 8.525461 9.414772 28 C 12.950422 11.761482 9.601832 8.810151 9.568095 29 C 11.980861 10.951855 8.693041 7.913235 8.563337 30 C 10.642053 9.582124 7.354206 6.543124 7.235469 31 C 14.320174 13.169038 10.974054 10.203524 10.920950 32 H 1.077319 3.125908 4.441318 5.199232 4.728335 33 H 3.142839 1.075932 2.841006 3.309649 3.996268 34 H 4.283871 3.496649 3.790865 2.785705 2.174680 35 H 5.603986 6.362116 6.129373 5.423129 3.867490 36 H 5.842699 5.198147 2.903722 2.186748 2.665932 37 H 9.630192 7.920614 6.521371 5.651852 6.782103 38 H 11.428327 9.850420 8.135357 7.308574 8.353624 39 H 13.575291 12.118859 10.211075 9.407952 10.341800 40 H 12.359869 11.485465 9.149824 8.408741 8.936649 41 H 9.927012 9.031480 6.727406 5.937063 6.504271 42 H 3.739278 3.331305 1.083212 2.175960 2.844864 43 H 4.119839 2.786592 1.087943 2.150222 3.469477 16 17 18 19 20 16 C 0.000000 17 C 1.382793 0.000000 18 C 2.428352 1.392000 0.000000 19 C 2.811698 2.398713 1.384491 0.000000 20 C 2.389143 2.707421 2.354753 1.365773 0.000000 21 C 3.548260 4.675412 4.971990 4.269994 2.989351 22 C 4.491806 5.661354 6.078171 5.485208 4.280006 23 C 6.426087 7.622587 8.217222 7.783156 6.638701 24 C 6.540518 7.628188 7.992253 7.388206 6.287363 25 C 7.845116 8.845157 9.091115 8.424225 7.402308 26 C 8.958922 9.997523 10.337660 9.739990 8.707061 27 C 10.183069 11.159500 11.409962 10.766911 9.791418 28 C 10.422106 11.296456 11.377553 10.639836 9.748762 29 C 9.488424 10.296643 10.263021 9.454259 8.608063 30 C 8.165520 9.029831 9.063035 8.274012 7.358853 31 C 11.780858 12.607858 12.628547 11.870142 11.032175 32 H 4.730790 4.850811 5.044245 5.010824 4.813591 33 H 4.037561 5.144479 6.066419 6.029521 5.070360 34 H 1.079273 2.126690 3.392300 3.889471 3.387859 35 H 3.385287 2.127376 1.086037 2.172353 3.360808 36 H 3.947518 4.854301 4.841689 3.900085 2.686690 37 H 7.281971 8.485806 9.158774 8.794810 7.664127 38 H 8.997003 10.104699 10.581926 10.073586 8.995848 39 H 11.059419 12.061061 12.371974 11.771285 10.783283 40 H 9.905908 10.615906 10.443232 9.569566 8.817121 41 H 7.504428 8.298482 8.218211 7.356139 6.483044 42 H 4.061851 5.006176 5.090759 4.187361 2.944513 43 H 4.396494 5.620340 6.098414 5.470405 4.169651 21 22 23 24 25 21 C 0.000000 22 C 1.376915 0.000000 23 C 3.776054 2.414306 0.000000 24 C 3.515954 2.218283 1.403288 0.000000 25 C 4.792919 3.598265 2.551106 1.467565 0.000000 26 C 6.004321 4.716125 3.012173 2.499799 1.397103 27 C 7.200656 5.971268 4.393495 3.765339 2.413272 28 C 7.394942 6.315435 5.203706 4.250612 2.783267 29 C 6.456333 5.537914 4.959756 3.745563 2.413835 30 C 5.093453 4.157540 3.788222 2.470741 1.398081 31 C 8.773545 7.727967 6.606315 5.678586 4.211265 32 H 6.502919 7.733527 9.811526 9.940652 11.273876 33 H 4.633642 5.292317 6.672041 7.268529 8.717566 34 H 3.877942 4.597850 6.236993 6.580724 7.948111 35 H 6.008506 7.075685 9.165120 8.909408 9.949499 36 H 1.080689 2.083313 4.442264 3.854822 4.912839 37 H 4.819447 3.473722 1.077455 2.231840 2.932951 38 H 6.182784 4.826594 2.704446 2.736068 2.159417 39 H 8.131440 6.855866 5.044636 4.638456 3.393223 40 H 6.938004 6.179272 5.902040 4.610763 3.394491 41 H 4.467141 3.771549 4.060765 2.659459 2.142526 42 H 2.685091 3.867141 6.053772 5.871570 7.066963 43 H 2.813956 3.528916 5.236057 5.435844 6.757645 26 27 28 29 30 26 C 0.000000 27 C 1.382368 0.000000 28 C 2.403243 1.397362 0.000000 29 C 2.786109 2.424205 1.398222 0.000000 30 C 2.413104 2.784961 2.402410 1.381216 0.000000 31 C 3.707858 2.444838 1.427998 2.446465 3.707619 32 H 12.424745 13.664342 13.858849 12.842949 11.520646 33 H 9.578115 10.928918 11.476217 10.776175 9.405348 34 H 8.946700 10.225398 10.604160 9.783835 8.441860 35 H 11.192956 12.221156 12.136660 11.004897 9.857901 36 H 6.234117 7.304775 7.294305 6.207793 4.911015 37 H 2.874324 4.204286 5.249101 5.290322 4.304719 38 H 1.080156 2.124211 3.375675 3.866172 3.399055 39 H 2.140995 1.079799 2.151356 3.401771 3.864743 40 H 3.866071 3.401548 2.151876 1.079982 2.141013 41 H 3.387573 3.864556 3.385347 2.139564 1.079670 42 H 8.258732 9.409301 9.526202 8.518699 7.233781 43 H 7.751726 9.006482 9.376378 8.579201 7.254299 31 32 33 34 35 31 C 0.000000 32 H 15.212723 0.000000 33 H 12.895852 4.154575 0.000000 34 H 11.989300 5.011121 3.573264 0.000000 35 H 13.345500 5.630961 7.022344 4.248517 0.000000 36 H 8.610677 6.653232 5.401809 4.511787 5.827232 37 H 6.579085 10.668260 7.295233 6.984395 10.091558 38 H 4.567035 12.442721 9.312759 8.856205 11.464833 39 H 2.665366 14.557652 11.650649 11.033690 13.184757 40 H 2.667071 13.168341 11.397121 10.300948 11.127709 41 H 4.583027 10.757857 8.965062 7.894583 8.998908 42 H 10.849457 4.578822 3.826578 4.526478 6.124526 43 H 10.752490 5.144447 2.779258 4.438921 7.174199 36 37 38 39 40 36 H 0.000000 37 H 5.516857 0.000000 38 H 6.584051 2.202706 0.000000 39 H 8.301263 4.644796 2.446370 0.000000 40 H 6.532933 6.311766 4.946100 4.292181 0.000000 41 H 4.106597 4.786731 4.288509 4.944351 2.472321 42 H 2.671059 7.023014 8.421039 10.334626 8.863360 43 H 3.371978 6.055919 7.695837 9.818810 9.117631 41 42 43 41 H 0.000000 42 H 6.505635 0.000000 43 H 6.751202 1.779620 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354554 0.0584420 0.0556326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0847103452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0495210486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001716 -0.000884 0.000275 Rot= 1.000000 0.000013 -0.000004 -0.000069 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2587 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2457 1713. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609047 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028509 0.000019035 -0.000026044 2 9 -0.000019572 -0.000004751 -0.000012933 3 9 -0.000004626 -0.000033409 -0.000008377 4 8 0.000029063 0.000024786 -0.000020685 5 1 -0.000021995 -0.000006022 0.000023979 6 7 0.000044321 -0.000003381 -0.000007417 7 7 0.000051195 0.000019437 0.000015330 8 7 0.000012670 0.000013377 -0.000010229 9 7 -0.000023045 0.000019098 0.000024879 10 7 0.000060549 0.000003950 -0.000000829 11 6 -0.000077720 -0.000023926 0.000011599 12 6 -0.000024759 -0.000001487 -0.000000277 13 6 0.000008141 0.000032130 -0.000011480 14 6 -0.000094972 -0.000087927 0.000053755 15 6 0.000012991 0.000084599 -0.000021667 16 6 -0.000004708 -0.000034200 -0.000016347 17 6 0.000021469 0.000042899 0.000030038 18 6 -0.000021786 -0.000034867 -0.000016446 19 6 -0.000017447 0.000018106 -0.000027652 20 6 0.000049978 -0.000037469 0.000067220 21 6 0.000042335 0.000009493 -0.000029831 22 6 0.000039180 -0.000049172 -0.000008179 23 6 0.000029732 -0.000021918 0.000017024 24 6 -0.000014277 0.000023189 -0.000015950 25 6 0.000006051 0.000002869 -0.000003967 26 6 -0.000013866 0.000004692 0.000011462 27 6 0.000011885 0.000000299 -0.000013369 28 6 0.000051628 0.000004812 -0.000002752 29 6 0.000009739 -0.000010684 0.000003399 30 6 0.000002158 0.000006679 0.000002423 31 6 -0.000106660 -0.000010844 0.000002243 32 1 0.000000127 -0.000000731 -0.000000143 33 1 -0.000000296 -0.000005176 -0.000005193 34 1 -0.000007220 0.000006278 -0.000010343 35 1 0.000002917 0.000012646 -0.000004551 36 1 -0.000006725 0.000011907 0.000003012 37 1 0.000004194 -0.000003217 -0.000001472 38 1 -0.000003029 -0.000005080 -0.000001823 39 1 0.000002748 -0.000004259 0.000004777 40 1 0.000004689 0.000004488 0.000002667 41 1 0.000001164 0.000000528 0.000001664 42 1 -0.000005578 0.000021047 0.000004121 43 1 -0.000002133 -0.000007823 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106660 RMS 0.000027280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096101 RMS 0.000015541 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 DE= -2.95D-07 DEPred=-4.05D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 8.77D-03 DXMaxT set to 1.54D-01 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00273 0.00480 0.00975 0.01208 0.01236 Eigenvalues --- 0.01371 0.01474 0.01611 0.01695 0.01834 Eigenvalues --- 0.01844 0.01885 0.02057 0.02089 0.02113 Eigenvalues --- 0.02126 0.02148 0.02178 0.02188 0.02192 Eigenvalues --- 0.02208 0.02223 0.02225 0.02251 0.02258 Eigenvalues --- 0.02259 0.02260 0.02294 0.02356 0.02385 Eigenvalues --- 0.02492 0.02525 0.02544 0.02704 0.03278 Eigenvalues --- 0.04133 0.05357 0.05534 0.06137 0.07486 Eigenvalues --- 0.08266 0.08429 0.09319 0.11965 0.12731 Eigenvalues --- 0.15839 0.15892 0.15995 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16022 0.16067 0.16127 Eigenvalues --- 0.16147 0.17194 0.18577 0.22004 0.22067 Eigenvalues --- 0.22960 0.23049 0.23535 0.23660 0.23737 Eigenvalues --- 0.23772 0.24021 0.24789 0.24961 0.25019 Eigenvalues --- 0.25090 0.25101 0.25719 0.25866 0.26492 Eigenvalues --- 0.27377 0.28291 0.30189 0.33335 0.34815 Eigenvalues --- 0.34869 0.35110 0.35456 0.35602 0.35797 Eigenvalues --- 0.35877 0.35912 0.35947 0.36004 0.36066 Eigenvalues --- 0.36301 0.36363 0.36611 0.37251 0.37877 Eigenvalues --- 0.40450 0.41317 0.42181 0.42632 0.42956 Eigenvalues --- 0.43382 0.44267 0.45190 0.46128 0.46290 Eigenvalues --- 0.46952 0.47197 0.47328 0.47526 0.49030 Eigenvalues --- 0.49354 0.50420 0.52088 0.52473 0.53080 Eigenvalues --- 0.54167 0.54380 0.54969 0.56575 0.57030 Eigenvalues --- 0.60704 0.67348 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.03563188D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84340 0.79340 -0.43130 -0.23058 0.02948 RFO-DIIS coefs: -0.00501 -0.00693 0.00754 Iteration 1 RMS(Cart)= 0.00130917 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33879 -0.00002 -0.00000 -0.00004 -0.00005 3.33875 R2 3.16993 0.00001 -0.00006 -0.00001 -0.00007 3.16986 R3 2.54883 0.00002 -0.00002 0.00006 0.00004 2.54887 R4 2.60211 -0.00002 -0.00002 0.00001 -0.00000 2.60211 R5 1.82356 0.00002 -0.00006 0.00006 -0.00000 1.82356 R6 2.66070 -0.00002 0.00018 -0.00012 0.00006 2.66076 R7 2.56485 -0.00001 0.00003 -0.00001 0.00002 2.56487 R8 2.49021 -0.00001 0.00006 -0.00004 0.00001 2.49022 R9 2.55377 -0.00001 0.00004 -0.00004 -0.00001 2.55376 R10 2.48889 0.00001 -0.00001 0.00000 -0.00001 2.48888 R11 2.53979 0.00001 -0.00003 0.00002 -0.00001 2.53978 R12 2.71942 -0.00001 0.00005 -0.00005 0.00000 2.71942 R13 2.53284 0.00002 0.00001 0.00004 0.00005 2.53288 R14 2.51935 -0.00001 0.00005 -0.00008 -0.00003 2.51933 R15 2.19014 -0.00002 0.00002 -0.00002 -0.00000 2.19014 R16 2.03584 -0.00000 0.00001 -0.00001 0.00000 2.03584 R17 2.03322 0.00000 -0.00002 0.00003 0.00000 2.03322 R18 2.92148 0.00003 0.00007 0.00005 0.00013 2.92160 R19 2.04697 0.00002 -0.00000 0.00004 0.00003 2.04701 R20 2.05591 0.00000 -0.00002 0.00002 0.00000 2.05591 R21 2.93978 0.00001 -0.00021 0.00012 -0.00009 2.93969 R22 2.78220 -0.00004 -0.00003 -0.00000 -0.00003 2.78217 R23 2.63452 0.00003 -0.00012 0.00012 -0.00000 2.63451 R24 2.62799 -0.00006 0.00001 -0.00004 -0.00003 2.62796 R25 2.61310 0.00001 0.00003 0.00000 0.00003 2.61313 R26 2.03953 -0.00000 0.00000 -0.00000 -0.00000 2.03953 R27 2.63050 -0.00002 0.00002 -0.00009 -0.00006 2.63043 R28 2.61631 0.00001 -0.00003 0.00007 0.00004 2.61635 R29 2.05231 0.00001 -0.00003 0.00004 0.00001 2.05232 R30 2.58094 0.00004 -0.00013 0.00015 0.00002 2.58096 R31 2.60199 -0.00001 -0.00007 0.00003 -0.00004 2.60195 R32 2.04221 0.00001 -0.00001 0.00003 0.00001 2.04222 R33 2.65183 0.00003 -0.00002 0.00008 0.00006 2.65189 R34 2.03609 0.00000 -0.00000 0.00001 0.00001 2.03610 R35 2.77330 0.00000 0.00001 -0.00003 -0.00002 2.77328 R36 2.64014 0.00000 0.00001 -0.00001 -0.00000 2.64014 R37 2.64199 0.00001 -0.00002 0.00001 -0.00001 2.64198 R38 2.61230 -0.00001 0.00004 -0.00003 0.00001 2.61231 R39 2.04120 0.00000 -0.00003 0.00003 -0.00000 2.04120 R40 2.64063 -0.00000 -0.00001 -0.00001 -0.00001 2.64062 R41 2.04052 0.00001 -0.00002 0.00002 0.00000 2.04053 R42 2.64226 -0.00000 0.00001 -0.00002 -0.00000 2.64225 R43 2.69853 0.00001 -0.00003 0.00005 0.00002 2.69854 R44 2.61012 -0.00000 0.00001 0.00000 0.00001 2.61013 R45 2.04087 0.00000 -0.00002 0.00002 -0.00000 2.04087 R46 2.04028 -0.00000 -0.00001 0.00001 0.00000 2.04028 A1 1.55281 -0.00000 0.00002 -0.00002 0.00000 1.55281 A2 1.90686 0.00000 -0.00009 0.00005 -0.00004 1.90682 A3 1.78887 -0.00001 0.00007 -0.00010 -0.00003 1.78884 A4 1.78510 -0.00002 0.00019 -0.00022 -0.00004 1.78506 A5 1.91585 0.00001 -0.00012 0.00016 0.00003 1.91588 A6 2.10705 0.00000 0.00005 -0.00006 -0.00001 2.10704 A7 2.25363 -0.00001 0.00006 -0.00011 -0.00005 2.25358 A8 1.95724 -0.00001 0.00006 -0.00007 -0.00001 1.95723 A9 2.01034 0.00002 -0.00017 0.00021 0.00004 2.01038 A10 2.15091 -0.00001 0.00005 -0.00009 -0.00004 2.15087 A11 2.12192 -0.00001 0.00011 -0.00012 -0.00001 2.12191 A12 1.92450 -0.00000 0.00004 -0.00004 -0.00001 1.92449 A13 2.21966 -0.00001 0.00005 -0.00005 -0.00000 2.21966 A14 2.13902 0.00001 -0.00008 0.00009 0.00001 2.13903 A15 1.93009 0.00001 0.00002 -0.00003 -0.00001 1.93008 A16 1.87865 0.00000 -0.00011 0.00012 0.00001 1.87866 A17 1.91745 -0.00001 0.00013 -0.00016 -0.00003 1.91742 A18 1.92810 -0.00001 -0.00003 0.00001 -0.00002 1.92809 A19 1.88817 -0.00000 0.00007 -0.00004 0.00004 1.88821 A20 1.92165 0.00001 -0.00008 0.00008 -0.00000 1.92165 A21 1.83139 0.00003 -0.00001 0.00001 0.00000 1.83139 A22 1.95219 0.00001 0.00007 0.00003 0.00010 1.95229 A23 1.95669 0.00000 -0.00055 0.00049 -0.00007 1.95662 A24 1.91976 -0.00003 -0.00013 -0.00010 -0.00023 1.91952 A25 1.95029 -0.00004 0.00002 -0.00033 -0.00031 1.94998 A26 1.85535 0.00003 0.00058 -0.00010 0.00047 1.85582 A27 2.09260 0.00005 0.00006 -0.00001 0.00005 2.09265 A28 2.12504 -0.00007 -0.00004 0.00000 -0.00004 2.12500 A29 2.06242 0.00002 -0.00003 0.00001 -0.00002 2.06241 A30 2.06555 -0.00002 0.00010 -0.00008 0.00002 2.06557 A31 2.13958 0.00002 -0.00016 0.00013 -0.00003 2.13955 A32 2.07648 -0.00000 0.00006 -0.00005 0.00001 2.07649 A33 2.06184 -0.00000 -0.00003 0.00002 -0.00001 2.06183 A34 2.08892 -0.00001 0.00012 -0.00010 0.00002 2.08895 A35 2.13147 0.00001 -0.00009 0.00009 -0.00000 2.13147 A36 2.08607 -0.00001 -0.00006 0.00005 -0.00001 2.08606 A37 2.05542 0.00001 -0.00001 0.00002 0.00001 2.05543 A38 2.14081 -0.00000 0.00007 -0.00007 0.00000 2.14081 A39 2.05568 -0.00000 0.00012 -0.00012 0.00000 2.05568 A40 2.03492 -0.00003 -0.00001 -0.00001 -0.00002 2.03490 A41 2.08661 0.00003 0.00007 -0.00006 0.00001 2.08663 A42 2.16072 -0.00001 -0.00006 0.00007 0.00000 2.16073 A43 2.22644 -0.00002 -0.00021 0.00019 -0.00002 2.22642 A44 2.04264 0.00001 0.00013 -0.00006 0.00007 2.04271 A45 2.01407 0.00001 0.00008 -0.00013 -0.00005 2.01401 A46 1.96818 0.00001 -0.00005 0.00006 0.00001 1.96820 A47 2.19325 -0.00001 -0.00006 0.00013 0.00007 2.19332 A48 2.12040 -0.00001 0.00012 -0.00019 -0.00007 2.12033 A49 1.95303 -0.00000 0.00005 -0.00002 0.00002 1.95306 A50 2.10061 -0.00000 -0.00005 0.00000 -0.00004 2.10057 A51 2.22952 0.00001 -0.00000 0.00002 0.00002 2.22953 A52 1.99348 0.00000 -0.00007 0.00004 -0.00003 1.99345 A53 2.10125 -0.00000 0.00002 -0.00003 -0.00001 2.10124 A54 2.18841 -0.00000 0.00005 -0.00001 0.00004 2.18845 A55 2.12079 -0.00001 0.00004 -0.00005 -0.00001 2.12078 A56 2.07882 0.00001 -0.00003 0.00003 0.00000 2.07882 A57 2.08357 -0.00000 -0.00001 0.00001 0.00000 2.08358 A58 2.10331 0.00000 0.00000 -0.00001 -0.00001 2.10330 A59 2.10798 -0.00000 0.00002 -0.00001 0.00001 2.10799 A60 2.07189 -0.00000 -0.00003 0.00002 -0.00001 2.07188 A61 2.08853 0.00000 -0.00001 0.00001 -0.00000 2.08853 A62 2.09992 -0.00000 -0.00000 -0.00001 -0.00001 2.09992 A63 2.09473 -0.00000 0.00001 -0.00001 0.00001 2.09474 A64 2.09892 0.00000 0.00001 -0.00000 0.00001 2.09893 A65 2.09150 -0.00000 -0.00001 0.00001 0.00000 2.09151 A66 2.09276 -0.00000 -0.00000 -0.00001 -0.00001 2.09275 A67 2.08770 0.00000 -0.00002 0.00001 -0.00001 2.08769 A68 2.09406 -0.00000 0.00002 -0.00001 0.00001 2.09407 A69 2.10143 -0.00000 -0.00000 0.00000 0.00000 2.10143 A70 2.10434 -0.00000 0.00002 -0.00002 0.00000 2.10434 A71 2.07940 0.00000 0.00000 0.00002 0.00002 2.07942 A72 2.09945 0.00000 -0.00002 0.00000 -0.00002 2.09943 A73 3.14177 0.00001 -0.00004 0.00011 0.00007 3.14184 A74 3.13978 0.00010 0.00085 0.00092 0.00177 3.14155 D1 -0.00538 -0.00002 0.00018 -0.00050 -0.00032 -0.00570 D2 3.08079 -0.00001 0.00029 -0.00032 -0.00003 3.08076 D3 0.00152 0.00002 -0.00024 0.00055 0.00031 0.00183 D4 3.13626 0.00001 -0.00006 0.00022 0.00016 3.13641 D5 -2.84624 -0.00002 0.00073 -0.00069 0.00003 -2.84621 D6 -0.76542 -0.00004 0.00060 -0.00079 -0.00019 -0.76561 D7 1.31677 0.00001 0.00102 -0.00057 0.00044 1.31721 D8 0.00277 0.00003 0.00030 0.00004 0.00034 0.00310 D9 3.13686 -0.00000 -0.00000 -0.00004 -0.00004 3.13682 D10 -0.01106 -0.00002 -0.00011 -0.00010 -0.00021 -0.01127 D11 3.13340 -0.00001 -0.00004 -0.00004 -0.00008 3.13332 D12 -0.01301 0.00002 0.00026 -0.00009 0.00017 -0.01284 D13 -3.04172 0.00002 0.00034 0.00009 0.00044 -3.04129 D14 0.00634 -0.00003 -0.00035 0.00003 -0.00032 0.00602 D15 -3.12789 0.00000 -0.00006 0.00011 0.00005 -3.12783 D16 0.01593 0.00000 -0.00010 0.00013 0.00003 0.01596 D17 -3.12837 -0.00001 -0.00016 0.00008 -0.00009 -3.12846 D18 3.03239 -0.00000 -0.00019 -0.00007 -0.00026 3.03212 D19 -0.11192 -0.00001 -0.00026 -0.00013 -0.00038 -0.11230 D20 1.75954 -0.00000 -0.00028 0.00009 -0.00018 1.75935 D21 -0.34815 0.00000 -0.00018 0.00002 -0.00017 -0.34832 D22 -2.44061 -0.00000 -0.00009 -0.00007 -0.00016 -2.44077 D23 -1.24499 -0.00000 -0.00017 0.00030 0.00013 -1.24486 D24 2.93050 0.00000 -0.00007 0.00022 0.00015 2.93065 D25 0.83804 -0.00000 0.00002 0.00014 0.00016 0.83820 D26 0.00789 0.00001 -0.00007 0.00030 0.00023 0.00812 D27 -3.08091 0.00000 -0.00016 0.00012 -0.00004 -3.08095 D28 -0.00682 0.00000 -0.00012 0.00013 0.00001 -0.00681 D29 -3.13843 -0.00000 -0.00008 -0.00006 -0.00014 -3.13857 D30 1.21205 0.00000 -0.00002 -0.00018 -0.00020 1.21185 D31 -0.89038 -0.00001 -0.00003 -0.00016 -0.00020 -0.89058 D32 -2.94677 -0.00000 -0.00068 0.00023 -0.00045 -2.94722 D33 -2.99314 0.00001 -0.00016 -0.00004 -0.00020 -2.99334 D34 1.18760 -0.00001 -0.00017 -0.00002 -0.00020 1.18741 D35 -0.86878 0.00000 -0.00082 0.00038 -0.00045 -0.86923 D36 -0.88857 0.00000 -0.00024 0.00005 -0.00018 -0.88875 D37 -2.99101 -0.00001 -0.00025 0.00007 -0.00018 -2.99119 D38 1.23579 0.00000 -0.00090 0.00046 -0.00043 1.23536 D39 -0.06855 0.00000 -0.00039 0.00007 -0.00032 -0.06887 D40 -3.12380 0.00001 -0.00016 -0.00004 -0.00020 -3.12400 D41 1.95931 0.00002 -0.00044 0.00004 -0.00040 1.95891 D42 -1.09594 0.00003 -0.00020 -0.00007 -0.00028 -1.09622 D43 -2.20956 -0.00002 -0.00014 -0.00048 -0.00062 -2.21018 D44 1.01837 -0.00002 0.00010 -0.00059 -0.00049 1.01788 D45 0.10325 -0.00001 0.00041 0.00011 0.00052 0.10377 D46 -3.02795 -0.00001 0.00023 0.00003 0.00025 -3.02770 D47 -1.94715 -0.00002 0.00077 -0.00001 0.00076 -1.94640 D48 1.20483 -0.00002 0.00059 -0.00009 0.00049 1.20532 D49 2.24142 0.00003 0.00055 0.00036 0.00092 2.24234 D50 -0.88978 0.00003 0.00037 0.00028 0.00065 -0.88913 D51 -3.08694 0.00000 0.00003 -0.00002 0.00001 -3.08693 D52 -0.00638 0.00000 0.00019 -0.00002 0.00017 -0.00622 D53 -0.02862 -0.00000 -0.00020 0.00009 -0.00011 -0.02873 D54 3.05194 -0.00000 -0.00004 0.00008 0.00005 3.05199 D55 0.04104 0.00000 0.00013 -0.00013 -0.00000 0.04103 D56 3.13592 -0.00000 0.00015 -0.00021 -0.00006 3.13586 D57 -3.01565 0.00001 0.00035 -0.00024 0.00011 -3.01554 D58 0.07923 -0.00000 0.00038 -0.00032 0.00006 0.07929 D59 3.13587 0.00000 0.00014 -0.00019 -0.00005 3.13581 D60 -0.05269 0.00000 -0.00004 0.00018 0.00013 -0.05256 D61 0.05306 0.00000 -0.00001 -0.00019 -0.00020 0.05285 D62 -3.13550 0.00000 -0.00019 0.00017 -0.00002 -3.13552 D63 -3.10116 -0.00000 -0.00006 0.00016 0.00009 -3.10107 D64 0.08451 -0.00000 -0.00006 -0.00003 -0.00009 0.08442 D65 0.08810 -0.00000 0.00013 -0.00022 -0.00009 0.08801 D66 -3.00942 -0.00001 0.00013 -0.00041 -0.00028 -3.00969 D67 -0.03853 -0.00000 0.00003 -0.00000 0.00003 -0.03850 D68 3.05673 0.00000 0.00002 0.00020 0.00022 3.05695 D69 3.04882 -0.00000 -0.00027 0.00019 -0.00008 3.04874 D70 -0.04476 0.00001 -0.00029 0.00028 -0.00002 -0.04478 D71 0.08686 -0.00001 -0.00090 0.00014 -0.00076 0.08610 D72 -3.11466 0.00000 -0.00079 0.00034 -0.00045 -3.11511 D73 -3.06497 -0.00001 -0.00072 0.00022 -0.00050 -3.06548 D74 0.01669 0.00000 -0.00061 0.00042 -0.00019 0.01650 D75 0.00265 -0.00001 0.00026 -0.00052 -0.00026 0.00239 D76 3.13368 -0.00001 0.00022 -0.00032 -0.00010 3.13358 D77 -3.13147 -0.00000 0.00007 -0.00015 -0.00009 -3.13155 D78 -0.00044 0.00000 0.00003 0.00004 0.00007 -0.00037 D79 -3.07494 -0.00001 -0.00073 -0.00033 -0.00106 -3.07600 D80 0.06735 -0.00001 -0.00074 -0.00031 -0.00105 0.06630 D81 0.07782 -0.00001 -0.00069 -0.00054 -0.00123 0.07660 D82 -3.06307 -0.00001 -0.00070 -0.00051 -0.00121 -3.06429 D83 -3.13850 -0.00000 -0.00002 -0.00000 -0.00002 -3.13851 D84 0.00865 -0.00000 -0.00008 -0.00003 -0.00010 0.00854 D85 0.00240 -0.00000 -0.00000 -0.00003 -0.00003 0.00237 D86 -3.13364 -0.00000 -0.00006 -0.00005 -0.00012 -3.13376 D87 3.13868 0.00000 0.00001 0.00001 0.00002 3.13870 D88 -0.00138 0.00000 0.00002 -0.00002 0.00000 -0.00137 D89 -0.00223 0.00000 -0.00000 0.00003 0.00003 -0.00220 D90 3.14090 0.00000 0.00001 0.00001 0.00002 3.14091 D91 -0.00081 0.00000 0.00001 0.00002 0.00003 -0.00078 D92 -3.14077 -0.00000 -0.00002 -0.00001 -0.00002 -3.14079 D93 3.13535 0.00000 0.00007 0.00005 0.00012 3.13546 D94 -0.00461 0.00000 0.00004 0.00002 0.00006 -0.00455 D95 -0.00097 -0.00000 -0.00002 -0.00002 -0.00003 -0.00101 D96 3.14110 -0.00001 -0.00004 -0.00005 -0.00009 3.14101 D97 3.13899 -0.00000 0.00001 0.00001 0.00002 3.13901 D98 -0.00212 -0.00000 -0.00001 -0.00003 -0.00003 -0.00216 D99 0.00114 0.00000 0.00001 0.00002 0.00003 0.00117 D100 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14126 D101 -3.14094 0.00001 0.00003 0.00006 0.00009 -3.14085 D102 -0.00016 0.00000 0.00004 0.00003 0.00007 -0.00009 D103 0.00048 -0.00000 -0.00000 -0.00003 -0.00003 0.00044 D104 3.14052 -0.00000 -0.00001 -0.00001 -0.00002 3.14050 D105 -3.14029 0.00000 -0.00001 -0.00001 -0.00001 -3.14031 D106 -0.00026 0.00000 -0.00002 0.00002 -0.00000 -0.00026 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005536 0.000006 NO RMS Displacement 0.001309 0.000004 NO Predicted change in Energy=-2.690406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228405 5.343661 7.760894 2 9 0 -0.195155 7.368686 1.413696 3 9 0 2.995665 10.100548 4.849829 4 8 0 2.754467 5.898960 5.089479 5 1 0 1.811227 5.709154 5.015514 6 7 0 4.877329 6.221993 1.533013 7 7 0 4.823773 8.229823 2.564539 8 7 0 4.703690 7.228097 3.463643 9 7 0 1.901005 7.716936 8.766604 10 7 0 -0.129916 9.169501 15.926284 11 6 0 4.928921 7.574144 1.427140 12 6 0 4.726022 6.043168 2.829796 13 6 0 4.438451 7.511735 4.849313 14 6 0 2.942644 7.291870 5.172542 15 6 0 2.058974 8.057871 4.146719 16 6 0 1.276900 7.348187 3.236611 17 6 0 0.554686 8.059938 2.296411 18 6 0 0.538756 9.451625 2.273540 19 6 0 1.346356 10.157628 3.148877 20 6 0 2.098183 9.443711 4.037945 21 6 0 2.588532 7.820597 6.500172 22 6 0 2.230252 7.104863 7.620530 23 6 0 1.790124 5.502800 9.372202 24 6 0 1.658532 6.848318 9.748465 25 6 0 1.277774 7.324157 11.083499 26 6 0 1.093832 6.439499 12.149068 27 6 0 0.731578 6.910062 13.397387 28 6 0 0.549312 8.281551 13.593336 29 6 0 0.733075 9.175235 12.533816 30 6 0 1.094828 8.694676 11.290446 31 6 0 0.174403 8.771554 14.881180 32 1 0 5.054023 8.088607 0.488901 33 1 0 4.632757 5.106198 3.350395 34 1 0 1.257637 6.269585 3.203824 35 1 0 -0.147862 9.938563 1.587293 36 1 0 2.598923 8.894576 6.620028 37 1 0 1.637872 4.628984 9.983908 38 1 0 1.236221 5.377034 12.016287 39 1 0 0.590965 6.223588 14.218940 40 1 0 0.591315 10.234363 12.690371 41 1 0 1.238600 9.374937 10.464453 42 1 0 4.718255 8.541976 5.032878 43 1 0 5.023668 6.847044 5.481235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089520 0.000000 3 F 5.629472 5.426916 0.000000 4 O 2.778769 4.936775 4.215323 0.000000 5 H 2.800845 4.444402 4.551339 0.964986 0.000000 6 N 6.824571 5.201850 5.439220 4.154437 4.668169 7 N 6.485982 5.220693 3.473347 4.011268 4.629955 8 N 5.305139 5.312319 3.617987 2.865209 3.616882 9 N 2.598284 7.653785 4.713916 4.189830 4.255576 10 N 9.320533 14.624036 11.546600 11.681286 11.609778 11 C 7.237699 5.128212 4.672794 4.576814 5.106333 12 C 5.571636 5.289643 4.851495 3.002332 3.658546 13 C 4.249959 5.770116 2.963711 2.344040 3.190490 14 C 3.317412 4.897000 2.827654 1.408015 1.951858 15 C 4.523041 3.609084 2.354630 2.456299 2.516477 16 C 5.039109 2.343158 3.623825 2.777873 2.477182 17 C 6.327722 1.348806 4.079511 4.160540 3.807703 18 C 7.059840 2.369935 3.618670 5.045822 4.810789 19 C 6.724804 3.628404 2.369961 4.887225 4.846583 20 C 5.539650 4.056084 1.376977 3.755222 3.871034 21 C 2.802556 5.815960 2.843864 2.389619 2.695664 22 C 1.766788 6.669107 4.151718 2.852231 2.984911 23 C 1.677417 8.411937 6.560828 4.407790 4.361623 24 C 2.557184 8.554258 6.030054 4.879396 4.870507 25 C 3.983186 9.781442 7.036912 6.335620 6.301845 26 C 4.663066 10.852331 8.384457 7.272391 7.206639 27 C 6.038556 12.028218 9.400321 8.610211 8.536019 28 C 6.742991 12.236470 9.259714 9.102473 9.043710 29 C 6.300616 11.304084 8.063447 8.380821 8.348713 30 C 4.997203 10.048507 6.860845 7.001601 6.985795 31 C 8.165038 13.545396 10.504939 10.525490 10.458913 32 H 8.270474 5.378420 5.225174 5.589976 6.055390 33 H 5.028896 5.672600 5.465519 2.679712 3.331247 34 H 4.750432 2.554053 4.517339 2.435889 1.975542 35 H 8.054385 2.576168 4.533447 6.083355 5.786072 36 H 3.748046 6.102550 2.178389 3.367564 3.652648 37 H 2.408585 9.182292 7.624984 5.178326 5.087411 38 H 4.369658 10.882576 8.761583 7.110425 7.032194 39 H 6.720256 12.880354 10.420827 9.387927 9.298211 40 H 7.134338 11.661649 8.202006 9.013795 8.992727 41 H 4.953800 9.380667 5.927714 6.578040 6.592178 42 H 4.885759 6.214234 2.330229 3.293206 4.059064 43 H 3.907748 6.637252 3.885455 2.490303 3.439690 6 7 8 9 10 6 N 0.000000 7 N 2.257941 0.000000 8 N 2.183971 1.351393 0.000000 9 N 7.963554 6.875407 6.017923 0.000000 10 N 15.521809 14.281396 13.507414 7.582586 0.000000 11 C 1.357270 1.317061 2.077937 7.940806 15.438983 12 C 1.317770 2.204853 1.343994 6.784388 14.313354 13 C 3.585232 2.425761 1.439056 4.671821 12.096176 14 C 4.258382 3.349639 2.454727 3.766029 11.340595 15 C 4.259699 3.190137 2.854758 4.635140 12.032669 16 C 4.139281 3.716082 3.436401 5.577302 12.896671 17 C 4.758788 4.280870 4.389604 6.617675 13.692088 18 C 5.459132 4.465294 4.868994 6.857459 13.672021 19 C 5.528835 4.018745 4.466869 6.150078 12.900307 20 C 4.937389 3.327655 3.468059 5.037941 12.098439 21 C 5.697965 4.544555 3.747728 2.370685 9.902580 22 C 6.696591 5.792661 4.838676 1.340344 8.877989 23 C 8.455824 7.936243 6.810035 2.298139 7.751597 24 C 8.845710 7.970954 6.994013 1.333170 6.837535 25 C 10.265639 9.271840 8.355138 2.431192 5.370238 26 C 11.272212 10.439392 9.438727 3.704651 4.818489 27 C 12.586662 11.654974 10.703181 4.843837 3.498937 28 C 12.977862 11.828273 10.999059 5.044126 2.586978 29 C 12.120815 10.817306 10.090846 4.205067 3.500518 30 C 10.753091 9.500661 8.742630 2.824124 4.818346 31 C 14.380241 13.176105 12.379695 6.440607 1.158971 32 H 2.146076 2.093139 3.116457 8.865666 16.320367 33 H 2.146554 3.226622 2.126103 6.604069 14.048006 34 H 3.986985 4.119289 3.586298 5.783879 13.122340 35 H 6.250471 5.347144 5.865567 7.789479 14.359612 36 H 6.181550 4.673205 4.143665 2.545920 9.701987 37 H 9.189635 8.840986 7.659536 3.329643 7.684609 38 H 11.129720 10.504498 9.412624 4.059252 5.615801 39 H 13.390506 12.560521 11.558545 5.802953 3.480388 40 H 12.607763 11.156360 10.539534 4.842384 3.482131 41 H 10.146528 8.750622 8.101056 2.463826 5.634416 42 H 4.201986 2.490235 2.046702 4.749558 11.940052 43 H 4.000070 3.234062 2.078044 4.615342 11.876543 11 12 13 14 15 11 C 0.000000 12 C 2.086264 0.000000 13 C 3.457705 2.513531 0.000000 14 C 4.248884 3.198149 1.546046 0.000000 15 C 3.983303 3.592557 2.540436 1.555617 0.000000 16 C 4.081973 3.710123 3.552880 2.554545 1.394125 17 C 4.486152 4.663894 4.679900 3.816333 2.384644 18 C 4.849215 5.427725 5.060178 4.341363 2.786111 19 C 4.740627 5.334111 4.410588 3.854338 2.431562 20 C 4.280732 4.464175 3.141290 2.575043 1.390655 21 C 5.592301 4.604323 2.498587 1.472261 2.423938 22 C 6.772084 5.505197 3.566697 2.556388 3.606234 23 C 8.790138 7.191284 5.613019 4.708101 5.822915 24 C 8.970325 7.610897 5.671840 4.773338 5.744818 25 C 10.326599 9.036314 6.992149 6.141030 7.019083 26 C 11.443560 10.009931 8.100777 7.267500 8.221205 27 C 12.702185 11.330537 9.336621 8.525413 9.415641 28 C 12.949816 11.760487 9.600831 8.810067 9.569100 29 C 11.980271 10.950867 8.691872 7.913130 8.564457 30 C 10.641460 9.581162 7.353051 6.543014 7.236569 31 C 14.319582 13.168037 10.973040 10.203444 10.921978 32 H 1.077319 3.125891 4.441273 5.198962 4.727674 33 H 3.142830 1.075934 2.840971 3.309662 3.996356 34 H 4.282150 3.495834 3.790534 2.785707 2.174662 35 H 5.602665 6.361813 6.128991 5.423119 3.867530 36 H 5.842818 5.198167 2.903712 2.186784 2.666248 37 H 9.629292 7.919464 6.520549 5.651782 6.782873 38 H 11.427746 9.849572 8.134909 7.308579 8.354275 39 H 13.574683 12.117915 10.210405 9.407919 10.342595 40 H 12.359288 11.484463 9.148517 8.408613 8.937849 41 H 9.926448 9.030548 6.726096 5.936940 6.505493 42 H 3.739309 3.331318 1.083229 2.176021 2.844542 43 H 4.119872 2.786565 1.087943 2.150308 3.469359 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428336 1.391966 0.000000 19 C 2.811669 2.398697 1.384513 0.000000 20 C 2.389113 2.707425 2.354783 1.365783 0.000000 21 C 3.548856 4.676048 4.972550 4.270351 2.989566 22 C 4.492975 5.662679 6.079371 5.486012 4.280487 23 C 6.427622 7.624440 8.218890 7.784223 6.639276 24 C 6.542152 7.630178 7.994099 7.389422 6.288036 25 C 7.846924 8.847438 9.093275 8.425645 7.403068 26 C 8.960530 9.999568 10.339587 9.741236 8.707717 27 C 10.184826 11.161773 11.412129 10.768314 9.792147 28 C 10.424121 11.299100 11.380113 10.641507 9.749621 29 C 9.490620 10.299524 10.265838 9.456125 8.609032 30 C 8.167645 9.032570 9.065692 8.275786 7.359793 31 C 11.782931 12.610608 12.631225 11.871883 11.033063 32 H 4.729143 4.848912 5.042856 5.010301 4.813420 33 H 4.037479 5.144524 6.066564 6.029758 5.070583 34 H 1.079273 2.126712 3.392285 3.889444 3.387824 35 H 3.385298 2.127358 1.086042 2.172377 3.360847 36 H 3.947983 4.854811 4.842164 3.900400 2.686903 37 H 7.283569 8.487776 9.160551 8.795939 7.664722 38 H 8.998322 10.106358 10.583472 10.074581 8.996376 39 H 11.061047 12.063175 12.373986 11.772577 10.783949 40 H 9.908260 10.619034 10.446330 9.571629 8.818178 41 H 7.506722 8.301439 8.221115 7.358116 6.484105 42 H 4.061358 5.005589 5.090150 4.186824 2.944112 43 H 4.396334 5.620144 6.098163 5.470145 4.169440 21 22 23 24 25 21 C 0.000000 22 C 1.376895 0.000000 23 C 3.776002 2.414265 0.000000 24 C 3.515911 2.218285 1.403321 0.000000 25 C 4.792851 3.598258 2.551153 1.467554 0.000000 26 C 6.004296 4.716123 3.012177 2.499782 1.397101 27 C 7.200619 5.971269 4.393520 3.765327 2.413272 28 C 7.394854 6.315423 5.203753 4.250595 2.783261 29 C 6.456208 5.537903 4.959833 3.745557 2.413837 30 C 5.093318 4.157521 3.788294 2.470730 1.398077 31 C 8.773461 7.727963 6.606372 5.678577 4.211267 32 H 6.502758 7.733147 9.810835 9.940182 11.273418 33 H 4.633348 5.291572 6.670832 7.267482 8.716429 34 H 3.878509 4.599017 6.238620 6.582399 7.949956 35 H 6.009161 7.077091 9.167147 8.911644 9.952160 36 H 1.080695 2.083265 4.442157 3.854689 4.912659 37 H 4.819394 3.473680 1.077460 2.231884 2.933041 38 H 6.182820 4.826611 2.704406 2.736063 2.159423 39 H 8.131425 6.855868 5.044639 4.638440 3.393221 40 H 6.937846 6.179254 5.902126 4.610756 3.394491 41 H 4.466969 3.771539 4.060867 2.659471 2.142534 42 H 2.684970 3.866703 6.053121 5.870873 7.066117 43 H 2.813526 3.527921 5.234732 5.434464 6.756088 26 27 28 29 30 26 C 0.000000 27 C 1.382374 0.000000 28 C 2.403241 1.397354 0.000000 29 C 2.786114 2.424204 1.398221 0.000000 30 C 2.413101 2.784959 2.402408 1.381221 0.000000 31 C 3.707866 2.444839 1.428007 2.446465 3.707622 32 H 12.424257 13.663876 13.858422 12.842560 11.520240 33 H 9.576968 10.927724 11.474982 10.774962 9.404175 34 H 8.948356 10.227202 10.606209 9.786047 8.443993 35 H 11.195371 12.223892 12.139885 11.008410 9.861171 36 H 6.234018 7.304647 7.294088 6.207500 4.910709 37 H 2.874345 4.204346 5.249208 5.290472 4.304857 38 H 1.080156 2.124212 3.375670 3.866177 3.399057 39 H 2.140996 1.079800 2.151354 3.401772 3.864742 40 H 3.866074 3.401548 2.151880 1.079981 2.141017 41 H 3.387578 3.864554 3.385339 2.139556 1.079671 42 H 8.258148 9.408600 9.525195 8.517438 7.232544 43 H 7.750464 9.005080 9.374638 8.577212 7.252342 31 32 33 34 35 31 C 0.000000 32 H 15.212325 0.000000 33 H 12.894601 4.154562 0.000000 34 H 11.991409 5.009212 3.573008 0.000000 35 H 13.348902 5.629246 7.022435 4.248529 0.000000 36 H 8.610462 6.653407 5.401739 4.512214 5.827792 37 H 6.579203 10.667439 7.293871 6.986106 10.093741 38 H 4.567038 12.442222 9.311685 8.857573 11.466785 39 H 2.665374 14.557169 11.649459 11.035367 13.187320 40 H 2.667071 13.167989 11.395898 10.303302 11.131587 41 H 4.583019 10.757497 8.963942 7.896854 9.002440 42 H 10.848426 4.578866 3.826569 4.526045 6.123856 43 H 10.750724 5.144493 2.779179 4.438812 7.173911 36 37 38 39 40 36 H 0.000000 37 H 5.516754 0.000000 38 H 6.584046 2.202605 0.000000 39 H 8.301176 4.644811 2.446362 0.000000 40 H 6.532579 6.311934 4.946104 4.292184 0.000000 41 H 4.106194 4.786900 4.288522 4.944350 2.472307 42 H 2.671131 7.022319 8.420773 10.334078 8.861885 43 H 3.371739 6.054541 7.694971 9.817588 9.115445 41 42 43 41 H 0.000000 42 H 6.504139 0.000000 43 H 6.749033 1.779634 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355331 0.0584352 0.0556277 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0835123211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0483221087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000010 -0.000086 -0.000019 Rot= 1.000000 0.000001 -0.000005 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3434 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2534 363. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609070 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004622 0.000014349 -0.000031834 2 9 -0.000016513 0.000002289 -0.000002858 3 9 -0.000006474 -0.000017005 -0.000000211 4 8 0.000026554 0.000045361 -0.000027574 5 1 -0.000026500 -0.000006322 0.000022565 6 7 0.000005267 0.000008833 0.000001526 7 7 0.000011791 0.000007324 0.000006333 8 7 0.000010085 0.000016508 0.000015955 9 7 -0.000015146 0.000010254 0.000023657 10 7 -0.000002162 -0.000004436 -0.000015771 11 6 -0.000019634 -0.000024272 -0.000004170 12 6 -0.000007206 -0.000005842 -0.000011088 13 6 0.000022278 0.000023355 -0.000013251 14 6 -0.000052296 -0.000097325 0.000044487 15 6 -0.000008793 0.000078027 -0.000027014 16 6 -0.000009432 -0.000036951 -0.000005886 17 6 0.000029098 0.000019916 0.000027622 18 6 -0.000018515 -0.000013303 -0.000016580 19 6 -0.000016406 0.000010318 -0.000026881 20 6 0.000039041 -0.000035003 0.000051705 21 6 0.000023325 0.000018633 -0.000020973 22 6 0.000010731 -0.000030039 -0.000013803 23 6 -0.000001780 -0.000019650 0.000032370 24 6 0.000003016 0.000015748 -0.000024822 25 6 0.000004814 -0.000004377 -0.000001560 26 6 -0.000009982 0.000007250 0.000020982 27 6 0.000007494 -0.000007921 -0.000020753 28 6 -0.000005392 0.000004111 -0.000007760 29 6 0.000004535 -0.000015525 -0.000004280 30 6 0.000005025 0.000016161 0.000009691 31 6 0.000017258 0.000003750 0.000026878 32 1 -0.000001644 0.000000438 -0.000000603 33 1 -0.000001059 -0.000003238 -0.000005648 34 1 -0.000003631 0.000003791 -0.000008671 35 1 0.000004685 0.000012197 -0.000001044 36 1 -0.000000070 0.000006054 0.000000332 37 1 0.000003560 0.000000263 -0.000002006 38 1 -0.000002322 -0.000002959 -0.000000854 39 1 0.000000640 -0.000003620 0.000004513 40 1 0.000002581 0.000004514 0.000002582 41 1 0.000002443 -0.000001401 0.000001543 42 1 -0.000009857 0.000008536 0.000002396 43 1 -0.000004031 -0.000008789 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097325 RMS 0.000020011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045708 RMS 0.000009846 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 DE= -2.25D-07 DEPred=-2.69D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 4.00D-03 DXMaxT set to 1.54D-01 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00282 0.00496 0.00943 0.01211 0.01234 Eigenvalues --- 0.01307 0.01494 0.01617 0.01716 0.01834 Eigenvalues --- 0.01845 0.01885 0.02046 0.02094 0.02118 Eigenvalues --- 0.02126 0.02151 0.02182 0.02190 0.02200 Eigenvalues --- 0.02220 0.02225 0.02241 0.02257 0.02258 Eigenvalues --- 0.02259 0.02291 0.02343 0.02358 0.02428 Eigenvalues --- 0.02513 0.02538 0.02565 0.02916 0.03466 Eigenvalues --- 0.05226 0.05472 0.05553 0.06722 0.07317 Eigenvalues --- 0.07958 0.08345 0.09294 0.11994 0.12744 Eigenvalues --- 0.15842 0.15858 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16023 0.16066 0.16107 Eigenvalues --- 0.16180 0.16829 0.18769 0.21967 0.22052 Eigenvalues --- 0.22974 0.23036 0.23521 0.23687 0.23758 Eigenvalues --- 0.23839 0.24084 0.24796 0.24960 0.25028 Eigenvalues --- 0.25042 0.25092 0.25725 0.25867 0.26451 Eigenvalues --- 0.27503 0.28302 0.30635 0.33375 0.34867 Eigenvalues --- 0.35016 0.35180 0.35462 0.35561 0.35797 Eigenvalues --- 0.35878 0.35924 0.35948 0.36013 0.36094 Eigenvalues --- 0.36306 0.36372 0.36626 0.37389 0.37767 Eigenvalues --- 0.40498 0.41292 0.42188 0.42653 0.42952 Eigenvalues --- 0.43448 0.44463 0.45123 0.46131 0.46346 Eigenvalues --- 0.46933 0.47232 0.47324 0.47554 0.49309 Eigenvalues --- 0.49410 0.50527 0.52075 0.52446 0.52488 Eigenvalues --- 0.54141 0.54200 0.54989 0.56139 0.57096 Eigenvalues --- 0.60850 0.67960 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.47444017D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38627 -0.13244 -0.01966 -0.19729 -0.09602 RFO-DIIS coefs: 0.03522 0.00652 0.00891 0.00850 Iteration 1 RMS(Cart)= 0.00144193 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33875 -0.00001 -0.00012 0.00003 -0.00009 3.33866 R2 3.16986 0.00002 -0.00015 0.00012 -0.00003 3.16983 R3 2.54887 0.00001 0.00008 -0.00003 0.00006 2.54893 R4 2.60211 -0.00001 -0.00001 -0.00002 -0.00003 2.60208 R5 1.82356 0.00002 -0.00003 0.00005 0.00002 1.82358 R6 2.66076 -0.00004 0.00002 -0.00004 -0.00001 2.66075 R7 2.56487 -0.00001 0.00002 -0.00002 -0.00000 2.56487 R8 2.49022 -0.00001 0.00010 -0.00008 0.00002 2.49025 R9 2.55376 -0.00000 0.00003 -0.00003 0.00000 2.55377 R10 2.48888 0.00001 -0.00000 0.00001 0.00000 2.48889 R11 2.53978 0.00001 -0.00007 0.00007 -0.00000 2.53978 R12 2.71942 -0.00001 0.00006 -0.00005 0.00000 2.71942 R13 2.53288 0.00002 0.00006 0.00000 0.00006 2.53295 R14 2.51933 -0.00001 -0.00000 -0.00002 -0.00002 2.51930 R15 2.19014 -0.00001 0.00001 -0.00001 -0.00001 2.19013 R16 2.03584 0.00000 0.00002 -0.00002 0.00000 2.03584 R17 2.03322 0.00000 0.00001 -0.00001 0.00000 2.03323 R18 2.92160 0.00002 0.00015 0.00003 0.00018 2.92179 R19 2.04701 0.00001 0.00003 0.00001 0.00003 2.04704 R20 2.05591 0.00000 0.00001 0.00000 0.00001 2.05592 R21 2.93969 0.00001 -0.00015 0.00010 -0.00004 2.93964 R22 2.78217 -0.00002 -0.00006 -0.00002 -0.00008 2.78209 R23 2.63451 0.00002 -0.00004 0.00005 0.00001 2.63452 R24 2.62796 -0.00005 -0.00003 -0.00005 -0.00008 2.62788 R25 2.61313 -0.00000 0.00003 -0.00001 0.00002 2.61315 R26 2.03953 -0.00000 0.00000 -0.00000 -0.00000 2.03953 R27 2.63043 -0.00000 -0.00012 0.00005 -0.00007 2.63037 R28 2.61635 0.00000 0.00008 -0.00003 0.00004 2.61639 R29 2.05232 0.00000 0.00001 0.00000 0.00001 2.05233 R30 2.58096 0.00004 0.00002 0.00003 0.00005 2.58101 R31 2.60195 -0.00000 -0.00002 -0.00001 -0.00004 2.60192 R32 2.04222 0.00001 0.00000 0.00001 0.00002 2.04223 R33 2.65189 0.00002 0.00007 0.00001 0.00007 2.65196 R34 2.03610 -0.00000 0.00002 -0.00002 0.00001 2.03611 R35 2.77328 0.00001 -0.00005 0.00005 -0.00000 2.77327 R36 2.64014 0.00001 -0.00002 0.00002 0.00000 2.64014 R37 2.64198 0.00001 -0.00005 0.00005 -0.00000 2.64198 R38 2.61231 -0.00002 0.00006 -0.00006 -0.00000 2.61230 R39 2.04120 0.00000 -0.00000 0.00000 -0.00000 2.04120 R40 2.64062 0.00000 -0.00004 0.00002 -0.00001 2.64060 R41 2.04053 0.00001 -0.00001 0.00001 0.00001 2.04053 R42 2.64225 -0.00000 -0.00000 -0.00000 -0.00001 2.64225 R43 2.69854 0.00001 0.00003 -0.00000 0.00002 2.69856 R44 2.61013 -0.00001 0.00005 -0.00004 0.00001 2.61014 R45 2.04087 0.00001 -0.00001 0.00002 0.00000 2.04087 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55281 -0.00000 0.00005 -0.00004 0.00001 1.55283 A2 1.90682 0.00000 -0.00006 0.00003 -0.00003 1.90679 A3 1.78884 0.00000 0.00006 -0.00008 -0.00001 1.78882 A4 1.78506 -0.00000 0.00013 -0.00013 -0.00000 1.78506 A5 1.91588 -0.00000 -0.00006 0.00006 -0.00000 1.91588 A6 2.10704 0.00001 0.00008 -0.00006 0.00002 2.10706 A7 2.25358 -0.00000 -0.00007 0.00001 -0.00007 2.25351 A8 1.95723 -0.00001 0.00003 -0.00005 -0.00002 1.95721 A9 2.01038 0.00001 -0.00014 0.00015 0.00001 2.01039 A10 2.15087 -0.00000 0.00003 -0.00005 -0.00002 2.15085 A11 2.12191 -0.00000 0.00011 -0.00010 0.00001 2.12192 A12 1.92449 0.00000 -0.00000 0.00001 0.00001 1.92450 A13 2.21966 -0.00001 0.00004 -0.00005 -0.00002 2.21964 A14 2.13903 0.00000 -0.00003 0.00004 0.00001 2.13904 A15 1.93008 0.00002 0.00000 0.00004 0.00004 1.93012 A16 1.87866 0.00000 -0.00006 0.00009 0.00003 1.87869 A17 1.91742 -0.00000 0.00001 -0.00004 -0.00003 1.91739 A18 1.92809 -0.00001 0.00004 -0.00009 -0.00005 1.92804 A19 1.88821 -0.00001 0.00004 -0.00006 -0.00002 1.88819 A20 1.92165 0.00001 -0.00004 0.00006 0.00002 1.92167 A21 1.83139 0.00002 -0.00005 0.00012 0.00006 1.83145 A22 1.95229 0.00000 -0.00001 0.00013 0.00012 1.95241 A23 1.95662 0.00001 -0.00017 0.00015 -0.00002 1.95661 A24 1.91952 -0.00001 -0.00025 -0.00003 -0.00027 1.91925 A25 1.94998 -0.00003 -0.00023 -0.00016 -0.00039 1.94959 A26 1.85582 0.00001 0.00068 -0.00020 0.00047 1.85630 A27 2.09265 0.00002 -0.00005 0.00008 0.00003 2.09268 A28 2.12500 -0.00004 0.00011 -0.00019 -0.00008 2.12493 A29 2.06241 0.00002 -0.00006 0.00009 0.00003 2.06244 A30 2.06557 -0.00002 0.00007 -0.00009 -0.00002 2.06555 A31 2.13955 0.00002 -0.00011 0.00012 0.00001 2.13956 A32 2.07649 0.00000 0.00006 -0.00004 0.00002 2.07651 A33 2.06183 -0.00000 -0.00001 -0.00001 -0.00002 2.06181 A34 2.08895 -0.00001 0.00006 -0.00007 -0.00001 2.08894 A35 2.13147 0.00002 -0.00005 0.00008 0.00003 2.13150 A36 2.08606 -0.00001 0.00005 -0.00007 -0.00002 2.08604 A37 2.05543 0.00001 -0.00005 0.00010 0.00005 2.05549 A38 2.14081 -0.00001 0.00001 -0.00003 -0.00002 2.14079 A39 2.05568 0.00000 -0.00007 0.00008 0.00001 2.05569 A40 2.03490 -0.00001 0.00001 -0.00003 -0.00002 2.03488 A41 2.08663 0.00002 -0.00005 0.00009 0.00004 2.08667 A42 2.16073 -0.00001 0.00005 -0.00007 -0.00002 2.16071 A43 2.22642 -0.00002 -0.00001 -0.00008 -0.00009 2.22633 A44 2.04271 0.00001 0.00009 0.00002 0.00011 2.04282 A45 2.01401 0.00001 -0.00008 0.00006 -0.00001 2.01400 A46 1.96820 0.00001 -0.00004 0.00006 0.00002 1.96822 A47 2.19332 -0.00001 0.00009 -0.00007 0.00002 2.19335 A48 2.12033 0.00000 -0.00004 0.00000 -0.00003 2.12030 A49 1.95306 -0.00001 0.00003 -0.00003 0.00000 1.95306 A50 2.10057 0.00000 -0.00007 0.00003 -0.00004 2.10053 A51 2.22953 0.00001 0.00003 0.00001 0.00004 2.22957 A52 1.99345 0.00001 -0.00008 0.00006 -0.00002 1.99343 A53 2.10124 -0.00000 -0.00000 -0.00001 -0.00001 2.10123 A54 2.18845 -0.00001 0.00008 -0.00005 0.00003 2.18848 A55 2.12078 -0.00000 0.00001 -0.00001 -0.00000 2.12078 A56 2.07882 0.00001 -0.00002 0.00003 0.00001 2.07883 A57 2.08358 -0.00000 0.00001 -0.00002 -0.00001 2.08357 A58 2.10330 0.00000 -0.00001 0.00002 0.00001 2.10331 A59 2.10799 -0.00000 0.00001 -0.00000 0.00001 2.10800 A60 2.07188 -0.00000 -0.00000 -0.00001 -0.00001 2.07187 A61 2.08853 0.00000 -0.00000 -0.00000 -0.00000 2.08853 A62 2.09992 0.00000 -0.00000 -0.00000 -0.00000 2.09991 A63 2.09474 -0.00000 0.00000 0.00000 0.00001 2.09474 A64 2.09893 -0.00000 0.00001 -0.00000 0.00000 2.09894 A65 2.09151 0.00000 0.00000 0.00000 0.00001 2.09151 A66 2.09275 0.00000 -0.00001 -0.00000 -0.00001 2.09274 A67 2.08769 0.00000 -0.00001 0.00001 0.00000 2.08769 A68 2.09407 -0.00000 0.00001 -0.00001 0.00000 2.09407 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10434 -0.00000 0.00001 -0.00001 -0.00000 2.10434 A71 2.07942 0.00000 0.00002 -0.00000 0.00002 2.07944 A72 2.09943 0.00000 -0.00003 0.00001 -0.00002 2.09941 A73 3.14184 0.00001 0.00015 -0.00006 0.00009 3.14193 A74 3.14155 -0.00002 0.00039 -0.00081 -0.00042 3.14113 D1 -0.00570 -0.00000 -0.00004 -0.00006 -0.00010 -0.00580 D2 3.08076 -0.00000 0.00021 -0.00009 0.00012 3.08088 D3 0.00183 0.00000 0.00004 0.00006 0.00010 0.00193 D4 3.13641 0.00000 0.00010 0.00005 0.00015 3.13657 D5 -2.84621 -0.00002 0.00025 -0.00081 -0.00056 -2.84676 D6 -0.76561 -0.00002 -0.00008 -0.00070 -0.00078 -0.76640 D7 1.31721 -0.00000 0.00066 -0.00077 -0.00011 1.31710 D8 0.00310 0.00001 0.00001 0.00019 0.00019 0.00330 D9 3.13682 -0.00000 -0.00003 -0.00001 -0.00004 3.13678 D10 -0.01127 -0.00000 -0.00003 -0.00007 -0.00010 -0.01136 D11 3.13332 -0.00000 0.00004 -0.00010 -0.00006 3.13326 D12 -0.01284 0.00001 -0.00003 0.00016 0.00013 -0.01271 D13 -3.04129 0.00001 0.00038 0.00012 0.00050 -3.04079 D14 0.00602 -0.00001 0.00001 -0.00022 -0.00021 0.00582 D15 -3.12783 -0.00000 0.00005 -0.00003 0.00002 -3.12781 D16 0.01596 -0.00000 0.00004 -0.00006 -0.00002 0.01594 D17 -3.12846 -0.00000 -0.00002 -0.00003 -0.00006 -3.12852 D18 3.03212 -0.00000 -0.00041 -0.00002 -0.00042 3.03170 D19 -0.11230 -0.00000 -0.00047 0.00001 -0.00046 -0.11276 D20 1.75935 -0.00000 -0.00032 0.00012 -0.00020 1.75916 D21 -0.34832 0.00000 -0.00034 0.00015 -0.00018 -0.34850 D22 -2.44077 -0.00000 -0.00026 0.00005 -0.00021 -2.44099 D23 -1.24486 0.00000 0.00018 0.00006 0.00025 -1.24461 D24 2.93065 0.00001 0.00016 0.00010 0.00026 2.93092 D25 0.83820 -0.00000 0.00024 -0.00001 0.00023 0.83843 D26 0.00812 0.00000 0.00003 0.00004 0.00007 0.00819 D27 -3.08095 0.00000 -0.00021 0.00007 -0.00014 -3.08109 D28 -0.00681 0.00000 -0.00000 0.00001 0.00001 -0.00680 D29 -3.13857 -0.00000 -0.00011 0.00001 -0.00010 -3.13867 D30 1.21185 -0.00000 -0.00043 -0.00001 -0.00044 1.21141 D31 -0.89058 -0.00001 -0.00026 -0.00022 -0.00048 -0.89106 D32 -2.94722 0.00000 -0.00080 0.00015 -0.00065 -2.94786 D33 -2.99334 0.00000 -0.00047 0.00006 -0.00041 -2.99375 D34 1.18741 -0.00000 -0.00030 -0.00014 -0.00044 1.18696 D35 -0.86923 0.00001 -0.00084 0.00023 -0.00061 -0.86984 D36 -0.88875 -0.00000 -0.00047 0.00005 -0.00042 -0.88917 D37 -2.99119 -0.00001 -0.00030 -0.00016 -0.00045 -2.99164 D38 1.23536 0.00000 -0.00083 0.00021 -0.00062 1.23474 D39 -0.06887 0.00000 0.00010 -0.00030 -0.00019 -0.06906 D40 -3.12400 0.00000 0.00006 -0.00008 -0.00002 -3.12402 D41 1.95891 0.00001 -0.00012 -0.00009 -0.00022 1.95870 D42 -1.09622 0.00002 -0.00017 0.00012 -0.00005 -1.09626 D43 -2.21018 -0.00002 -0.00013 -0.00043 -0.00056 -2.21074 D44 1.01788 -0.00001 -0.00018 -0.00021 -0.00039 1.01749 D45 0.10377 -0.00000 0.00060 -0.00004 0.00057 0.10434 D46 -3.02770 -0.00000 0.00027 0.00003 0.00030 -3.02740 D47 -1.94640 -0.00001 0.00094 -0.00017 0.00076 -1.94563 D48 1.20532 -0.00001 0.00061 -0.00011 0.00049 1.20582 D49 2.24234 0.00001 0.00094 0.00008 0.00102 2.24336 D50 -0.88913 0.00001 0.00061 0.00014 0.00076 -0.88837 D51 -3.08693 0.00000 -0.00014 0.00024 0.00010 -3.08683 D52 -0.00622 0.00000 0.00022 0.00003 0.00025 -0.00597 D53 -0.02873 -0.00000 -0.00009 0.00002 -0.00007 -0.02880 D54 3.05199 -0.00000 0.00027 -0.00019 0.00008 3.05207 D55 0.04103 -0.00000 0.00012 -0.00026 -0.00014 0.04089 D56 3.13586 -0.00001 0.00023 -0.00044 -0.00021 3.13565 D57 -3.01554 -0.00000 0.00007 -0.00005 0.00003 -3.01552 D58 0.07929 -0.00000 0.00019 -0.00023 -0.00005 0.07924 D59 3.13581 0.00000 -0.00013 0.00020 0.00007 3.13589 D60 -0.05256 0.00000 0.00001 0.00016 0.00017 -0.05239 D61 0.05285 0.00001 -0.00048 0.00041 -0.00007 0.05278 D62 -3.13552 0.00000 -0.00034 0.00036 0.00002 -3.13549 D63 -3.10107 -0.00000 0.00013 -0.00020 -0.00007 -3.10114 D64 0.08442 -0.00001 -0.00006 -0.00017 -0.00023 0.08419 D65 0.08801 -0.00000 -0.00001 -0.00015 -0.00016 0.08784 D66 -3.00969 -0.00000 -0.00020 -0.00012 -0.00033 -3.01002 D67 -0.03850 -0.00000 0.00010 -0.00005 0.00005 -0.03846 D68 3.05695 0.00000 0.00029 -0.00007 0.00022 3.05718 D69 3.04874 0.00000 -0.00007 0.00005 -0.00002 3.04872 D70 -0.04478 0.00000 -0.00019 0.00025 0.00005 -0.04472 D71 0.08610 0.00000 -0.00096 0.00030 -0.00066 0.08543 D72 -3.11511 0.00000 -0.00069 0.00026 -0.00043 -3.11554 D73 -3.06548 0.00000 -0.00063 0.00023 -0.00040 -3.06588 D74 0.01650 0.00000 -0.00036 0.00020 -0.00016 0.01634 D75 0.00239 -0.00000 -0.00003 -0.00006 -0.00008 0.00231 D76 3.13358 -0.00000 0.00009 -0.00006 0.00003 3.13361 D77 -3.13155 -0.00000 -0.00010 -0.00005 -0.00014 -3.13170 D78 -0.00037 -0.00000 0.00002 -0.00005 -0.00003 -0.00040 D79 -3.07600 -0.00001 -0.00112 -0.00040 -0.00152 -3.07752 D80 0.06630 -0.00001 -0.00113 -0.00036 -0.00149 0.06481 D81 0.07660 -0.00001 -0.00125 -0.00040 -0.00164 0.07496 D82 -3.06429 -0.00001 -0.00125 -0.00036 -0.00161 -3.06590 D83 -3.13851 -0.00000 -0.00002 0.00001 -0.00001 -3.13853 D84 0.00854 -0.00000 -0.00012 -0.00001 -0.00013 0.00841 D85 0.00237 -0.00000 -0.00002 -0.00003 -0.00004 0.00233 D86 -3.13376 -0.00000 -0.00011 -0.00005 -0.00016 -3.13392 D87 3.13870 0.00000 0.00002 -0.00001 0.00001 3.13871 D88 -0.00137 -0.00000 0.00002 -0.00002 -0.00001 -0.00138 D89 -0.00220 0.00000 0.00001 0.00003 0.00004 -0.00216 D90 3.14091 0.00000 0.00001 0.00001 0.00002 3.14093 D91 -0.00078 0.00000 0.00001 0.00001 0.00002 -0.00076 D92 -3.14079 0.00000 -0.00002 0.00000 -0.00002 -3.14080 D93 3.13546 0.00000 0.00010 0.00002 0.00013 3.13559 D94 -0.00455 0.00000 0.00007 0.00002 0.00010 -0.00445 D95 -0.00101 0.00000 -0.00000 0.00002 0.00002 -0.00099 D96 3.14101 0.00000 -0.00001 0.00002 0.00001 3.14102 D97 3.13901 0.00000 0.00003 0.00002 0.00005 3.13906 D98 -0.00216 0.00000 0.00002 0.00002 0.00004 -0.00212 D99 0.00117 -0.00000 -0.00000 -0.00002 -0.00002 0.00115 D100 -3.14126 -0.00000 0.00002 -0.00001 0.00000 -3.14125 D101 -3.14085 -0.00000 0.00001 -0.00002 -0.00001 -3.14086 D102 -0.00009 -0.00000 0.00003 -0.00002 0.00001 -0.00008 D103 0.00044 0.00000 -0.00000 -0.00001 -0.00001 0.00044 D104 3.14050 0.00000 -0.00000 0.00001 0.00001 3.14051 D105 -3.14031 -0.00000 -0.00002 -0.00001 -0.00003 -3.14034 D106 -0.00026 -0.00000 -0.00002 0.00001 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005793 0.000006 NO RMS Displacement 0.001442 0.000004 NO Predicted change in Energy=-1.152491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228311 5.343964 7.760801 2 9 0 -0.193429 7.368182 1.410991 3 9 0 2.993809 10.100859 4.849836 4 8 0 2.753623 5.899375 5.089522 5 1 0 1.810435 5.709239 5.015623 6 7 0 4.878100 6.221348 1.534583 7 7 0 4.823385 8.229761 2.564932 8 7 0 4.703481 7.228507 3.464588 9 7 0 1.900281 7.717083 8.766680 10 7 0 -0.128671 9.168908 15.927041 11 6 0 4.928985 7.573463 1.427929 12 6 0 4.726518 6.043219 2.831441 13 6 0 4.437262 7.512786 4.849940 14 6 0 2.941285 7.292353 5.172467 15 6 0 2.058190 8.058032 4.145945 16 6 0 1.277115 7.348110 3.235161 17 6 0 0.555526 8.059671 2.294319 18 6 0 0.539368 9.451317 2.271280 19 6 0 1.346030 10.157549 3.147334 20 6 0 2.097191 9.443836 4.037170 21 6 0 2.586914 7.821033 6.500002 22 6 0 2.229453 7.105123 7.620483 23 6 0 1.790572 5.502875 9.372261 24 6 0 1.658488 6.848363 9.748603 25 6 0 1.278053 7.324050 11.083781 26 6 0 1.093073 6.439142 12.148966 27 6 0 0.731161 6.909557 13.397437 28 6 0 0.550272 8.281144 13.593929 29 6 0 0.735043 9.175077 12.534799 30 6 0 1.096447 8.694666 11.291267 31 6 0 0.175727 8.771013 14.881944 32 1 0 5.054109 8.087422 0.489414 33 1 0 4.633565 5.106503 3.352557 34 1 0 1.258079 6.269502 3.202458 35 1 0 -0.146557 9.938108 1.584227 36 1 0 2.596590 8.895032 6.619811 37 1 0 1.639019 4.628953 9.983995 38 1 0 1.234272 5.376573 12.015747 39 1 0 0.589730 6.222880 14.218685 40 1 0 0.594347 10.234287 12.691778 41 1 0 1.240994 9.375137 10.465583 42 1 0 4.716421 8.543288 5.033132 43 1 0 5.022434 6.848714 5.482560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091006 0.000000 3 F 5.629187 5.426938 0.000000 4 O 2.778518 4.937013 4.215164 0.000000 5 H 2.800722 4.445327 4.551284 0.964995 0.000000 6 N 6.823267 5.201048 5.439859 4.153873 4.668026 7 N 6.485313 5.219417 3.474068 4.011006 4.629988 8 N 5.304282 5.311920 3.618327 2.865126 3.617125 9 N 2.598286 7.655815 4.713794 4.189719 4.255577 10 N 9.320571 14.627457 11.546553 11.681151 11.609845 11 C 7.236682 5.126553 4.673552 4.576247 5.106098 12 C 5.570330 5.289525 4.851870 3.001989 3.658652 13 C 4.249278 5.769798 2.963389 2.344170 3.190682 14 C 3.317231 4.897028 2.827464 1.408008 1.951838 15 C 4.523526 3.609106 2.354567 2.456373 2.516854 16 C 5.040118 2.343181 3.623788 2.778050 2.477978 17 C 6.328958 1.348836 4.079502 4.160730 3.808521 18 C 7.061000 2.369923 3.618720 5.045960 4.811464 19 C 6.725555 3.628413 2.370001 4.887275 4.847024 20 C 5.539997 4.056118 1.376963 3.755203 3.871281 21 C 2.802513 5.816649 2.843627 2.389564 2.695547 22 C 1.766740 6.670633 4.151525 2.852078 2.984856 23 C 1.677401 8.414122 6.560607 4.407554 4.361568 24 C 2.557201 8.556610 6.029903 4.879235 4.870502 25 C 3.983206 9.784174 7.036800 6.335468 6.301872 26 C 4.663065 10.854598 8.384406 7.272174 7.206382 27 C 6.038561 12.030798 9.400291 8.610010 8.535831 28 C 6.743013 12.239713 9.259665 9.102336 9.043785 29 C 6.300662 11.307786 8.063359 8.380754 8.349043 30 C 4.997251 10.052024 6.860713 7.001537 6.986148 31 C 8.165075 13.548829 10.504916 10.525368 10.459016 32 H 8.269508 5.376176 5.226093 5.589346 6.055060 33 H 5.027349 5.673159 5.465732 2.679528 3.331537 34 H 4.751470 2.554080 4.517290 2.436116 1.976502 35 H 8.055819 2.576184 4.533496 6.083544 5.786850 36 H 3.748009 6.103054 2.178213 3.367551 3.652497 37 H 2.408547 9.184641 7.624749 5.178048 5.087349 38 H 4.369639 10.884194 8.761571 7.110157 7.031669 39 H 6.720247 12.882627 10.420827 9.387689 9.297865 40 H 7.134398 11.665817 8.201907 9.013780 8.993236 41 H 4.953888 9.384619 5.927533 6.578070 6.592810 42 H 4.885339 6.213485 2.329595 3.293331 4.059174 43 H 3.906632 6.637224 3.884856 2.490628 3.439967 6 7 8 9 10 6 N 0.000000 7 N 2.257949 0.000000 8 N 2.183984 1.351395 0.000000 9 N 7.962905 6.875249 6.017375 0.000000 10 N 15.520913 14.281135 13.506575 7.582560 0.000000 11 C 1.357269 1.317063 2.077939 7.940462 15.438575 12 C 1.317782 2.204852 1.343992 6.783546 14.312147 13 C 3.585212 2.425779 1.439057 4.671066 12.095150 14 C 4.258228 3.349668 2.454844 3.765959 11.340501 15 C 4.259637 3.189890 2.854806 4.635987 12.033729 16 C 4.138677 3.715178 3.436120 5.578725 12.898658 17 C 4.758285 4.279811 4.389293 6.619456 13.694877 18 C 5.458939 4.464441 4.868748 6.859291 13.675008 19 C 5.529029 4.018403 4.466812 6.151432 12.902444 20 C 4.937695 3.327702 3.468180 5.038721 12.099549 21 C 5.697711 4.544628 3.747623 2.370675 9.902537 22 C 6.695863 5.792400 4.838130 1.340378 8.877998 23 C 8.454481 7.935591 6.809071 2.298147 7.751673 24 C 8.844726 7.970569 6.993235 1.333158 6.837541 25 C 10.264672 9.271488 8.354327 2.431173 5.370246 26 C 11.271158 10.439121 9.438037 3.704670 4.818520 27 C 12.585629 11.654717 10.702455 4.843847 3.498982 28 C 12.976929 11.827972 10.998215 5.044108 2.586987 29 C 12.119992 10.816951 10.089914 4.205027 3.500478 30 C 10.752259 9.500270 8.741693 2.824068 4.818322 31 C 14.379331 13.175829 12.378848 6.440599 1.158968 32 H 2.146064 2.093148 3.116462 8.865490 16.320268 33 H 2.146557 3.226627 2.126109 6.602930 14.046340 34 H 3.986060 4.118308 3.585972 5.785195 13.124201 35 H 6.250116 5.346079 5.865199 7.791670 14.363436 36 H 6.181700 4.673676 4.143877 2.545870 9.701886 37 H 9.188032 8.840164 7.658412 3.329663 7.684772 38 H 11.128609 10.504300 9.412087 4.059309 5.615838 39 H 13.389420 12.560309 11.557890 5.802977 3.480468 40 H 12.607031 11.155981 10.538535 4.842332 3.482056 41 H 10.145822 8.750183 8.100047 2.463753 5.634362 42 H 4.202070 2.490332 2.046740 4.748962 11.939162 43 H 4.000118 3.234110 2.078024 4.613821 11.874526 11 12 13 14 15 11 C 0.000000 12 C 2.086261 0.000000 13 C 3.457692 2.513491 0.000000 14 C 4.248711 3.198093 1.546143 0.000000 15 C 3.982949 3.592682 2.540253 1.555593 0.000000 16 C 4.080812 3.710001 3.552627 2.554550 1.394129 17 C 4.484883 4.663877 4.679546 3.816328 2.384643 18 C 4.848331 5.427812 5.059740 4.341338 2.786114 19 C 4.740403 5.334342 4.410142 3.854264 2.431536 20 C 4.280829 4.464453 3.140936 2.574932 1.390613 21 C 5.592183 4.604006 2.498301 1.472219 2.424315 22 C 6.771599 5.504353 3.566023 2.556276 3.606908 23 C 8.789164 7.189860 5.612139 4.707934 5.823644 24 C 8.969702 7.609744 5.670974 4.773229 5.745680 25 C 10.326035 9.035129 6.991209 6.140927 7.020037 26 C 11.442969 10.008744 8.100129 7.267420 8.221959 27 C 12.701639 11.329329 9.335887 8.525334 9.416481 28 C 12.949344 11.759273 9.599813 8.809976 9.570162 29 C 11.979854 10.949684 8.690610 7.913033 8.565710 30 C 10.641000 9.579991 7.351773 6.542906 7.237809 31 C 14.319152 13.166821 10.972006 10.203366 10.923081 32 H 1.077321 3.125888 4.441272 5.198764 4.727220 33 H 3.142827 1.075936 2.840931 3.309656 3.996691 34 H 4.280750 3.495558 3.790403 2.785740 2.174669 35 H 5.601527 6.361805 6.128495 5.423122 3.867556 36 H 5.843137 5.198189 2.903638 2.186823 2.666544 37 H 9.628099 7.917817 6.519600 5.651584 6.783592 38 H 11.427122 9.848435 8.134577 7.308528 8.354810 39 H 13.574117 12.116708 10.209835 9.407850 10.343319 40 H 12.358939 11.483298 9.147075 8.408515 8.939250 41 H 9.926052 9.029435 6.724577 5.936839 6.506951 42 H 3.739416 3.331350 1.083246 2.176088 2.844075 43 H 4.119955 2.786543 1.087947 2.150385 3.469256 16 17 18 19 20 16 C 0.000000 17 C 1.382821 0.000000 18 C 2.428337 1.391930 0.000000 19 C 2.811656 2.398671 1.384535 0.000000 20 C 2.389103 2.707429 2.354833 1.365810 0.000000 21 C 3.549425 4.676671 4.973164 4.270770 2.989792 22 C 4.494112 5.664029 6.080706 5.486967 4.281029 23 C 6.429038 7.626258 8.220684 7.785456 6.639908 24 C 6.543708 7.632178 7.996134 7.390879 6.288832 25 C 7.848657 8.849736 9.095664 8.427368 7.403999 26 C 8.961920 10.001457 10.341589 9.742685 8.708482 27 C 10.186376 11.163909 11.414408 10.769964 9.793018 28 C 10.426070 11.301782 11.382961 10.643565 9.750716 29 C 9.492888 10.302611 10.269101 9.458492 8.610307 30 C 8.169865 9.035535 9.068794 8.278041 7.361023 31 C 11.784959 12.613428 12.634235 11.874054 11.034212 32 H 4.727726 4.847236 5.041641 5.009972 4.813502 33 H 4.037863 5.145043 6.067043 6.030179 5.070931 34 H 1.079271 2.126735 3.392283 3.889432 3.387809 35 H 3.385338 2.127363 1.086048 2.172389 3.360899 36 H 3.948397 4.855270 4.842658 3.900762 2.687121 37 H 7.285022 8.489694 9.162445 8.797224 7.665360 38 H 8.999304 10.107714 10.584945 10.075662 8.996941 39 H 11.062389 12.065052 12.376018 11.774057 10.784722 40 H 9.910792 10.622506 10.450017 9.574306 8.819614 41 H 7.509271 8.304811 8.224639 7.360705 6.485545 42 H 4.060785 5.004800 5.089215 4.185882 2.943347 43 H 4.396318 5.620015 6.097848 5.469700 4.169036 21 22 23 24 25 21 C 0.000000 22 C 1.376875 0.000000 23 C 3.775962 2.414237 0.000000 24 C 3.515888 2.218292 1.403359 0.000000 25 C 4.792822 3.598267 2.551206 1.467552 0.000000 26 C 6.004330 4.716147 3.012173 2.499779 1.397104 27 C 7.200641 5.971291 4.393535 3.765325 2.413276 28 C 7.394824 6.315435 5.203806 4.250592 2.783260 29 C 6.456132 5.537912 4.959925 3.745562 2.413838 30 C 5.093225 4.157523 3.788393 2.470736 1.398077 31 C 8.773439 7.727987 6.606440 5.678587 4.211278 32 H 6.502706 7.732771 9.809971 9.939723 11.273063 33 H 4.632910 5.290504 6.669075 7.265986 8.714861 34 H 3.879026 4.600085 6.240011 6.583876 7.951587 35 H 6.009884 7.078673 9.169364 8.914131 9.955116 36 H 1.080704 2.083245 4.442114 3.854637 4.912592 37 H 4.819345 3.473646 1.077463 2.231943 2.933151 38 H 6.182917 4.826656 2.704337 2.736068 2.159431 39 H 8.131476 6.855896 5.044626 4.638438 3.393226 40 H 6.937738 6.179261 5.902237 4.610765 3.394493 41 H 4.466831 3.771553 4.061010 2.659502 2.142545 42 H 2.684802 3.866228 6.052499 5.870212 7.065357 43 H 2.812891 3.526643 5.233163 5.432795 6.754259 26 27 28 29 30 26 C 0.000000 27 C 1.382372 0.000000 28 C 2.403232 1.397347 0.000000 29 C 2.786107 2.424198 1.398217 0.000000 30 C 2.413099 2.784960 2.402408 1.381225 0.000000 31 C 3.707872 2.444848 1.428019 2.446465 3.707630 32 H 12.423839 13.663540 13.858225 12.842455 11.520063 33 H 9.575375 10.926087 11.473331 10.773362 9.402618 34 H 8.949637 10.228633 10.608033 9.788183 8.446086 35 H 11.197908 12.226792 12.143477 11.012469 9.864979 36 H 6.234061 7.304667 7.294012 6.207324 4.910507 37 H 2.874359 4.204397 5.249332 5.290654 4.305039 38 H 1.080156 2.124201 3.375655 3.866170 3.399060 39 H 2.140995 1.079803 2.151354 3.401771 3.864746 40 H 3.866070 3.401543 2.151879 1.079983 2.141020 41 H 3.387584 3.864555 3.385331 2.139548 1.079670 42 H 8.257795 9.408134 9.524325 8.516193 7.231278 43 H 7.749103 9.003556 9.372641 8.574834 7.249965 31 32 33 34 35 31 C 0.000000 32 H 15.212193 0.000000 33 H 12.892932 4.154555 0.000000 34 H 11.993308 5.007523 3.573374 0.000000 35 H 13.352724 5.627662 7.022888 4.248569 0.000000 36 H 8.610389 6.653826 5.401588 4.512573 5.828376 37 H 6.579345 10.666345 7.291867 6.987543 10.096113 38 H 4.567036 12.441713 9.310155 8.858440 11.468692 39 H 2.665387 14.556788 11.647816 11.036581 13.189941 40 H 2.667066 13.167999 11.394318 10.305690 11.136173 41 H 4.583012 10.757417 8.962472 7.899257 9.006704 42 H 10.847528 4.578997 3.826576 4.525660 6.122828 43 H 10.748685 5.144600 2.779106 4.439000 7.173550 36 37 38 39 40 36 H 0.000000 37 H 5.516711 0.000000 38 H 6.584192 2.202447 0.000000 39 H 8.301251 4.644805 2.446345 0.000000 40 H 6.532333 6.312146 4.946099 4.292184 0.000000 41 H 4.105863 4.787130 4.288539 4.944354 2.472293 42 H 2.671134 7.021643 8.420829 10.333840 8.860352 43 H 3.371272 6.052913 7.694148 9.816334 9.112787 41 42 43 41 H 0.000000 42 H 6.502468 0.000000 43 H 6.746305 1.779666 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355974 0.0584287 0.0556225 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0796565901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0444656649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000585 -0.000303 0.000012 Rot= 1.000000 0.000004 -0.000003 -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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2895 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1216 917. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609081 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015191 -0.000002363 -0.000023925 2 9 -0.000007081 0.000009336 0.000005280 3 9 -0.000009229 0.000010630 0.000009196 4 8 0.000017107 0.000052062 -0.000036511 5 1 -0.000021289 -0.000004777 0.000013435 6 7 -0.000013882 0.000007985 0.000015983 7 7 -0.000018136 0.000008957 0.000000273 8 7 0.000001288 0.000016571 0.000022911 9 7 -0.000010825 -0.000001853 0.000012126 10 7 0.000010947 -0.000003848 -0.000004535 11 6 0.000016702 -0.000020303 -0.000001758 12 6 -0.000001505 -0.000013073 -0.000029010 13 6 0.000031889 0.000001183 -0.000011554 14 6 0.000004362 -0.000072008 0.000017905 15 6 -0.000023892 0.000041332 -0.000031066 16 6 -0.000010357 -0.000027748 0.000005183 17 6 0.000020568 -0.000007532 0.000020873 18 6 -0.000010373 0.000014218 -0.000009340 19 6 -0.000006659 -0.000002862 -0.000017591 20 6 0.000014985 -0.000018501 0.000018719 21 6 0.000000440 0.000028504 0.000000573 22 6 -0.000007322 -0.000000218 -0.000003463 23 6 -0.000011690 -0.000007611 0.000042215 24 6 0.000010502 0.000002559 -0.000030258 25 6 0.000003961 -0.000010156 0.000000772 26 6 -0.000010244 0.000006322 0.000019490 27 6 0.000008900 -0.000013452 -0.000018331 28 6 0.000004367 0.000009144 0.000007167 29 6 0.000006789 -0.000013655 -0.000008261 30 6 0.000001985 0.000018808 0.000012547 31 6 -0.000008170 0.000001834 0.000003593 32 1 -0.000002291 0.000001624 0.000001262 33 1 -0.000001790 -0.000001222 -0.000005867 34 1 0.000001359 0.000001324 -0.000002131 35 1 0.000006197 0.000007914 0.000002414 36 1 0.000005243 -0.000003147 -0.000002541 37 1 0.000002777 0.000002501 -0.000002688 38 1 -0.000002411 -0.000000175 0.000000279 39 1 0.000001233 -0.000001677 0.000002864 40 1 0.000003142 0.000002829 0.000002566 41 1 0.000002593 -0.000002914 0.000000854 42 1 -0.000012479 -0.000009004 0.000000375 43 1 -0.000002902 -0.000007539 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072008 RMS 0.000015324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044569 RMS 0.000007821 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 DE= -1.08D-07 DEPred=-1.15D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 4.45D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00215 0.00503 0.00866 0.01166 0.01213 Eigenvalues --- 0.01246 0.01492 0.01621 0.01735 0.01832 Eigenvalues --- 0.01845 0.01890 0.02043 0.02100 0.02118 Eigenvalues --- 0.02126 0.02150 0.02182 0.02191 0.02202 Eigenvalues --- 0.02224 0.02225 0.02252 0.02258 0.02259 Eigenvalues --- 0.02264 0.02321 0.02356 0.02407 0.02458 Eigenvalues --- 0.02519 0.02541 0.02570 0.03049 0.03774 Eigenvalues --- 0.05388 0.05518 0.05651 0.06619 0.07618 Eigenvalues --- 0.07882 0.08383 0.09256 0.12038 0.12739 Eigenvalues --- 0.15804 0.15894 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16041 0.16070 0.16132 Eigenvalues --- 0.16206 0.16732 0.20506 0.21904 0.22041 Eigenvalues --- 0.22992 0.23106 0.23463 0.23664 0.23747 Eigenvalues --- 0.23812 0.24077 0.24959 0.24978 0.25036 Eigenvalues --- 0.25062 0.25155 0.25768 0.25874 0.26528 Eigenvalues --- 0.27541 0.28378 0.31756 0.33496 0.34864 Eigenvalues --- 0.34991 0.35197 0.35457 0.35754 0.35808 Eigenvalues --- 0.35878 0.35912 0.35948 0.36019 0.36166 Eigenvalues --- 0.36321 0.36395 0.36762 0.37539 0.39351 Eigenvalues --- 0.40882 0.41306 0.42192 0.42248 0.42951 Eigenvalues --- 0.43922 0.44679 0.45499 0.46138 0.46402 Eigenvalues --- 0.47159 0.47276 0.47379 0.47745 0.49127 Eigenvalues --- 0.49673 0.50707 0.52295 0.52485 0.53444 Eigenvalues --- 0.54122 0.54388 0.55061 0.56255 0.57174 Eigenvalues --- 0.60889 0.69299 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.72811886D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46526 0.13207 -0.48414 -0.32078 0.14157 RFO-DIIS coefs: 0.03221 0.03381 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102153 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 0.00000 -0.00009 0.00002 -0.00006 3.33859 R2 3.16983 0.00003 -0.00007 0.00011 0.00004 3.16987 R3 2.54893 -0.00000 0.00008 -0.00004 0.00004 2.54897 R4 2.60208 0.00000 0.00003 -0.00007 -0.00004 2.60204 R5 1.82358 0.00002 0.00004 -0.00000 0.00003 1.82361 R6 2.66075 -0.00004 -0.00006 -0.00004 -0.00010 2.66065 R7 2.56487 -0.00001 -0.00001 -0.00001 -0.00002 2.56485 R8 2.49025 -0.00002 0.00004 -0.00003 0.00001 2.49026 R9 2.55377 0.00000 0.00001 0.00000 0.00001 2.55378 R10 2.48889 0.00000 0.00001 0.00000 0.00001 2.48890 R11 2.53978 0.00002 -0.00002 0.00003 0.00001 2.53979 R12 2.71942 -0.00001 -0.00000 -0.00001 -0.00001 2.71941 R13 2.53295 0.00001 0.00008 -0.00003 0.00004 2.53299 R14 2.51930 -0.00001 -0.00007 0.00006 -0.00001 2.51930 R15 2.19013 -0.00001 -0.00001 0.00000 -0.00001 2.19013 R16 2.03584 -0.00000 0.00001 -0.00001 0.00000 2.03585 R17 2.03323 -0.00000 0.00002 -0.00002 0.00000 2.03323 R18 2.92179 0.00001 0.00015 0.00000 0.00015 2.92194 R19 2.04704 -0.00001 0.00005 -0.00004 0.00000 2.04704 R20 2.05592 0.00000 0.00002 -0.00001 0.00001 2.05593 R21 2.93964 0.00002 -0.00007 0.00013 0.00006 2.93970 R22 2.78209 0.00001 -0.00003 -0.00001 -0.00005 2.78205 R23 2.63452 0.00000 0.00005 -0.00005 0.00000 2.63452 R24 2.62788 -0.00001 -0.00008 0.00002 -0.00006 2.62781 R25 2.61315 -0.00001 0.00003 -0.00002 0.00000 2.61316 R26 2.03953 0.00000 0.00000 -0.00000 -0.00000 2.03952 R27 2.63037 0.00001 -0.00012 0.00009 -0.00003 2.63034 R28 2.61639 -0.00001 0.00009 -0.00008 0.00001 2.61640 R29 2.05233 -0.00000 0.00003 -0.00003 0.00000 2.05233 R30 2.58101 0.00001 0.00011 -0.00006 0.00005 2.58106 R31 2.60192 0.00001 -0.00003 0.00003 0.00001 2.60192 R32 2.04223 -0.00000 0.00002 -0.00002 0.00000 2.04224 R33 2.65196 -0.00000 0.00011 -0.00008 0.00003 2.65200 R34 2.03611 -0.00000 0.00002 -0.00002 -0.00000 2.03611 R35 2.77327 0.00001 -0.00004 0.00006 0.00002 2.77329 R36 2.64014 0.00001 -0.00001 0.00002 0.00001 2.64016 R37 2.64198 0.00001 -0.00001 0.00002 0.00001 2.64199 R38 2.61230 -0.00002 0.00000 -0.00002 -0.00002 2.61228 R39 2.04120 -0.00000 0.00002 -0.00002 -0.00000 2.04120 R40 2.64060 0.00001 -0.00002 0.00002 -0.00000 2.64060 R41 2.04053 0.00000 0.00001 -0.00001 0.00001 2.04054 R42 2.64225 -0.00000 -0.00001 0.00000 -0.00001 2.64224 R43 2.69856 -0.00000 0.00005 -0.00003 0.00001 2.69858 R44 2.61014 -0.00001 0.00002 -0.00002 -0.00000 2.61013 R45 2.04087 0.00000 0.00001 -0.00000 0.00001 2.04088 R46 2.04028 -0.00000 0.00001 -0.00001 -0.00000 2.04028 A1 1.55283 0.00000 0.00001 0.00002 0.00003 1.55285 A2 1.90679 0.00000 -0.00003 0.00002 -0.00001 1.90679 A3 1.78882 0.00000 0.00002 -0.00001 0.00001 1.78884 A4 1.78506 -0.00000 0.00001 0.00001 0.00002 1.78509 A5 1.91588 -0.00000 0.00001 -0.00004 -0.00003 1.91585 A6 2.10706 -0.00001 0.00002 0.00000 0.00002 2.10709 A7 2.25351 0.00001 -0.00007 0.00003 -0.00004 2.25347 A8 1.95721 0.00000 -0.00003 0.00003 0.00000 1.95722 A9 2.01039 0.00000 -0.00002 0.00000 -0.00002 2.01037 A10 2.15085 0.00000 -0.00000 0.00001 0.00001 2.15086 A11 2.12192 -0.00000 0.00002 -0.00001 0.00001 2.12193 A12 1.92450 -0.00000 -0.00003 0.00003 0.00001 1.92451 A13 2.21964 -0.00000 -0.00001 -0.00001 -0.00002 2.21962 A14 2.13904 0.00000 0.00003 -0.00002 0.00002 2.13906 A15 1.93012 0.00000 0.00000 0.00004 0.00005 1.93017 A16 1.87869 0.00000 0.00003 -0.00001 0.00002 1.87872 A17 1.91739 0.00000 -0.00004 0.00005 0.00000 1.91739 A18 1.92804 -0.00001 -0.00005 -0.00003 -0.00008 1.92797 A19 1.88819 -0.00000 0.00001 -0.00005 -0.00004 1.88816 A20 1.92167 0.00000 0.00005 -0.00001 0.00004 1.92171 A21 1.83145 -0.00000 0.00006 -0.00003 0.00003 1.83148 A22 1.95241 -0.00001 0.00009 -0.00013 -0.00004 1.95237 A23 1.95661 0.00002 0.00015 -0.00003 0.00013 1.95673 A24 1.91925 0.00002 -0.00027 0.00011 -0.00016 1.91909 A25 1.94959 -0.00001 -0.00042 0.00016 -0.00026 1.94933 A26 1.85630 -0.00001 0.00036 -0.00008 0.00028 1.85658 A27 2.09268 -0.00003 0.00003 -0.00014 -0.00010 2.09258 A28 2.12493 0.00001 -0.00004 0.00005 0.00002 2.12494 A29 2.06244 0.00002 -0.00000 0.00008 0.00008 2.06252 A30 2.06555 -0.00002 -0.00005 -0.00000 -0.00005 2.06550 A31 2.13956 0.00001 0.00005 -0.00005 0.00000 2.13956 A32 2.07651 0.00001 0.00000 0.00004 0.00005 2.07656 A33 2.06181 0.00000 0.00000 -0.00001 -0.00001 2.06180 A34 2.08894 -0.00001 -0.00005 0.00001 -0.00004 2.08890 A35 2.13150 0.00001 0.00006 -0.00001 0.00005 2.13155 A36 2.08604 -0.00001 0.00005 -0.00009 -0.00004 2.08600 A37 2.05549 0.00001 0.00001 0.00007 0.00008 2.05556 A38 2.14079 -0.00000 -0.00005 0.00001 -0.00003 2.14075 A39 2.05569 0.00000 -0.00012 0.00018 0.00006 2.05575 A40 2.03488 0.00002 -0.00006 0.00012 0.00006 2.03494 A41 2.08667 -0.00001 -0.00002 0.00003 0.00001 2.08668 A42 2.16071 -0.00001 0.00008 -0.00015 -0.00007 2.16063 A43 2.22633 0.00001 0.00001 -0.00004 -0.00002 2.22631 A44 2.04282 -0.00001 0.00005 -0.00001 0.00004 2.04286 A45 2.01400 -0.00000 -0.00007 0.00005 -0.00002 2.01398 A46 1.96822 -0.00000 0.00003 -0.00003 -0.00000 1.96821 A47 2.19335 0.00000 0.00009 -0.00006 0.00003 2.19338 A48 2.12030 -0.00000 -0.00010 0.00008 -0.00002 2.12027 A49 1.95306 -0.00001 -0.00000 -0.00003 -0.00003 1.95303 A50 2.10053 0.00000 -0.00003 0.00001 -0.00002 2.10051 A51 2.22957 0.00001 0.00003 0.00003 0.00006 2.22963 A52 1.99343 0.00001 -0.00001 0.00002 0.00001 1.99344 A53 2.10123 -0.00000 -0.00002 -0.00000 -0.00002 2.10120 A54 2.18848 -0.00000 0.00003 -0.00001 0.00001 2.18850 A55 2.12078 0.00001 -0.00002 0.00003 0.00001 2.12079 A56 2.07883 -0.00000 0.00001 -0.00001 0.00001 2.07884 A57 2.08357 -0.00001 0.00000 -0.00002 -0.00002 2.08356 A58 2.10331 0.00000 -0.00000 0.00002 0.00002 2.10332 A59 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A60 2.07187 -0.00000 0.00000 -0.00002 -0.00002 2.07185 A61 2.08853 0.00000 0.00001 -0.00001 -0.00000 2.08853 A62 2.09991 0.00000 -0.00000 0.00001 0.00000 2.09992 A63 2.09474 -0.00000 -0.00001 0.00000 -0.00000 2.09474 A64 2.09894 -0.00000 -0.00001 0.00000 -0.00000 2.09893 A65 2.09151 0.00000 0.00001 -0.00000 0.00001 2.09152 A66 2.09274 0.00000 -0.00000 0.00000 -0.00000 2.09273 A67 2.08769 0.00000 0.00001 0.00000 0.00001 2.08770 A68 2.09407 -0.00000 -0.00001 0.00000 -0.00001 2.09407 A69 2.10142 -0.00000 0.00000 -0.00001 -0.00000 2.10142 A70 2.10434 -0.00000 -0.00001 0.00001 -0.00000 2.10433 A71 2.07944 -0.00000 0.00002 -0.00001 0.00001 2.07945 A72 2.09941 0.00000 -0.00001 0.00000 -0.00000 2.09940 A73 3.14193 -0.00000 0.00032 -0.00028 0.00004 3.14196 A74 3.14113 0.00001 0.00043 -0.00011 0.00032 3.14145 D1 -0.00580 0.00000 -0.00034 0.00038 0.00004 -0.00576 D2 3.08088 -0.00000 -0.00006 0.00012 0.00006 3.08094 D3 0.00193 -0.00000 0.00037 -0.00039 -0.00002 0.00191 D4 3.13657 0.00000 0.00023 -0.00011 0.00013 3.13669 D5 -2.84676 -0.00001 -0.00047 -0.00036 -0.00084 -2.84760 D6 -0.76640 -0.00000 -0.00072 -0.00032 -0.00103 -0.76743 D7 1.31710 -0.00001 -0.00009 -0.00053 -0.00061 1.31649 D8 0.00330 -0.00001 0.00027 -0.00040 -0.00013 0.00317 D9 3.13678 0.00000 -0.00007 0.00007 0.00001 3.13679 D10 -0.01136 0.00000 -0.00018 0.00022 0.00004 -0.01132 D11 3.13326 0.00000 -0.00009 0.00015 0.00006 3.13332 D12 -0.01271 -0.00001 0.00010 -0.00024 -0.00013 -0.01284 D13 -3.04079 -0.00001 0.00042 -0.00021 0.00021 -3.04058 D14 0.00582 0.00001 -0.00023 0.00040 0.00017 0.00598 D15 -3.12781 0.00000 0.00010 -0.00007 0.00003 -3.12778 D16 0.01594 0.00000 0.00006 0.00001 0.00006 0.01600 D17 -3.12852 0.00000 -0.00003 0.00007 0.00004 -3.12847 D18 3.03170 0.00000 -0.00028 -0.00003 -0.00031 3.03139 D19 -0.11276 0.00000 -0.00037 0.00004 -0.00033 -0.11309 D20 1.75916 -0.00000 -0.00018 0.00001 -0.00017 1.75899 D21 -0.34850 0.00000 -0.00014 0.00002 -0.00012 -0.34862 D22 -2.44099 -0.00000 -0.00019 0.00001 -0.00018 -2.44117 D23 -1.24461 -0.00000 0.00020 0.00005 0.00025 -1.24437 D24 2.93092 0.00001 0.00023 0.00007 0.00030 2.93121 D25 0.83843 -0.00000 0.00018 0.00005 0.00023 0.83866 D26 0.00819 -0.00000 0.00021 -0.00026 -0.00005 0.00814 D27 -3.08109 0.00000 -0.00006 -0.00001 -0.00007 -3.08116 D28 -0.00680 0.00000 0.00008 -0.00005 0.00004 -0.00677 D29 -3.13867 0.00000 -0.00012 0.00010 -0.00002 -3.13869 D30 1.21141 -0.00000 0.00001 0.00010 0.00011 1.21152 D31 -0.89106 0.00001 0.00002 0.00021 0.00023 -0.89083 D32 -2.94786 0.00001 0.00000 0.00014 0.00014 -2.94772 D33 -2.99375 -0.00001 0.00002 0.00010 0.00012 -2.99363 D34 1.18696 0.00000 0.00003 0.00021 0.00024 1.18721 D35 -0.86984 0.00001 0.00001 0.00014 0.00015 -0.86969 D36 -0.88917 -0.00001 0.00006 0.00004 0.00011 -0.88907 D37 -2.99164 0.00000 0.00007 0.00016 0.00022 -2.99142 D38 1.23474 0.00001 0.00005 0.00008 0.00013 1.23487 D39 -0.06906 0.00000 0.00004 -0.00008 -0.00004 -0.06910 D40 -3.12402 0.00000 0.00008 -0.00004 0.00004 -3.12398 D41 1.95870 -0.00000 0.00000 -0.00013 -0.00013 1.95857 D42 -1.09626 -0.00000 0.00004 -0.00009 -0.00005 -1.09632 D43 -2.21074 -0.00001 -0.00044 0.00008 -0.00035 -2.21109 D44 1.01749 -0.00001 -0.00040 0.00012 -0.00028 1.01721 D45 0.10434 0.00001 0.00045 0.00008 0.00054 0.10488 D46 -3.02740 0.00001 0.00021 0.00015 0.00036 -3.02704 D47 -1.94563 0.00000 0.00056 0.00003 0.00059 -1.94504 D48 1.20582 0.00000 0.00031 0.00010 0.00041 1.20623 D49 2.24336 -0.00000 0.00090 -0.00014 0.00075 2.24412 D50 -0.88837 -0.00000 0.00065 -0.00008 0.00057 -0.88780 D51 -3.08683 0.00000 -0.00000 0.00015 0.00015 -3.08668 D52 -0.00597 -0.00000 0.00015 0.00005 0.00020 -0.00576 D53 -0.02880 0.00000 -0.00004 0.00011 0.00007 -0.02872 D54 3.05207 0.00000 0.00011 0.00002 0.00013 3.05220 D55 0.04089 -0.00001 -0.00020 -0.00013 -0.00033 0.04056 D56 3.13565 -0.00001 -0.00014 -0.00015 -0.00029 3.13536 D57 -3.01552 -0.00001 -0.00017 -0.00008 -0.00025 -3.01577 D58 0.07924 -0.00001 -0.00011 -0.00010 -0.00021 0.07904 D59 3.13589 0.00000 -0.00011 0.00021 0.00010 3.13599 D60 -0.05239 0.00000 0.00020 -0.00007 0.00012 -0.05227 D61 0.05278 0.00000 -0.00025 0.00031 0.00005 0.05283 D62 -3.13549 0.00000 0.00005 0.00002 0.00007 -3.13542 D63 -3.10114 -0.00001 0.00010 -0.00029 -0.00019 -3.10132 D64 0.08419 -0.00000 -0.00017 -0.00008 -0.00025 0.08394 D65 0.08784 -0.00000 -0.00021 0.00000 -0.00021 0.08764 D66 -3.01002 -0.00000 -0.00048 0.00021 -0.00027 -3.01029 D67 -0.03846 0.00000 0.00006 0.00002 0.00008 -0.03837 D68 3.05718 0.00000 0.00035 -0.00020 0.00015 3.05732 D69 3.04872 0.00001 0.00016 0.00002 0.00017 3.04889 D70 -0.04472 0.00000 0.00009 0.00003 0.00013 -0.04459 D71 0.08543 0.00001 -0.00057 0.00041 -0.00016 0.08527 D72 -3.11554 0.00000 -0.00027 0.00014 -0.00013 -3.11567 D73 -3.06588 0.00001 -0.00033 0.00035 0.00002 -3.06586 D74 0.01634 0.00000 -0.00003 0.00007 0.00005 0.01638 D75 0.00231 0.00000 -0.00035 0.00034 -0.00001 0.00230 D76 3.13361 0.00000 -0.00013 0.00019 0.00006 3.13366 D77 -3.13170 -0.00000 -0.00019 0.00003 -0.00016 -3.13186 D78 -0.00040 -0.00000 0.00002 -0.00012 -0.00010 -0.00049 D79 -3.07752 -0.00001 -0.00118 -0.00030 -0.00147 -3.07899 D80 0.06481 -0.00001 -0.00116 -0.00028 -0.00143 0.06338 D81 0.07496 -0.00001 -0.00140 -0.00013 -0.00154 0.07342 D82 -3.06590 -0.00001 -0.00138 -0.00012 -0.00150 -3.06740 D83 -3.13853 0.00000 -0.00002 0.00001 -0.00001 -3.13853 D84 0.00841 -0.00000 -0.00011 -0.00001 -0.00011 0.00830 D85 0.00233 -0.00000 -0.00004 -0.00001 -0.00004 0.00228 D86 -3.13392 -0.00000 -0.00013 -0.00002 -0.00015 -3.13407 D87 3.13871 -0.00000 0.00002 -0.00001 0.00000 3.13871 D88 -0.00138 -0.00000 -0.00001 -0.00001 -0.00002 -0.00140 D89 -0.00216 0.00000 0.00003 0.00000 0.00004 -0.00212 D90 3.14093 0.00000 0.00001 0.00001 0.00002 3.14096 D91 -0.00076 0.00000 0.00002 0.00000 0.00003 -0.00074 D92 -3.14080 -0.00000 -0.00001 -0.00000 -0.00002 -3.14082 D93 3.13559 0.00000 0.00011 0.00002 0.00013 3.13572 D94 -0.00445 0.00000 0.00007 0.00001 0.00009 -0.00436 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14102 -0.00000 -0.00003 -0.00000 -0.00003 3.14099 D97 3.13906 0.00000 0.00003 0.00001 0.00004 3.13910 D98 -0.00212 -0.00000 0.00001 0.00001 0.00001 -0.00210 D99 0.00115 0.00000 0.00000 -0.00001 -0.00000 0.00115 D100 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D101 -3.14086 0.00000 0.00003 -0.00000 0.00002 -3.14083 D102 -0.00008 0.00000 0.00003 -0.00000 0.00003 -0.00005 D103 0.00044 -0.00000 -0.00002 0.00000 -0.00002 0.00042 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14034 -0.00000 -0.00002 0.00000 -0.00002 -3.14036 D106 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004758 0.000006 NO RMS Displacement 0.001021 0.000004 NO Predicted change in Energy=-7.776326D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228748 5.343897 7.761111 2 9 0 -0.192319 7.367477 1.409420 3 9 0 2.992501 10.100882 4.850004 4 8 0 2.752973 5.899343 5.089389 5 1 0 1.809756 5.709076 5.015966 6 7 0 4.878075 6.222148 1.534871 7 7 0 4.823153 8.230363 2.565562 8 7 0 4.703268 7.228956 3.465059 9 7 0 1.899888 7.716971 8.766791 10 7 0 -0.127815 9.169054 15.927434 11 6 0 4.928993 7.574271 1.428455 12 6 0 4.726384 6.043780 2.831689 13 6 0 4.436577 7.512946 4.850373 14 6 0 2.940460 7.292284 5.172467 15 6 0 2.057750 8.057872 4.145502 16 6 0 1.277278 7.347731 3.234369 17 6 0 0.556171 8.059137 2.293038 18 6 0 0.539981 9.450762 2.269707 19 6 0 1.346010 10.157151 3.146223 20 6 0 2.096652 9.443642 4.036702 21 6 0 2.585989 7.820967 6.499948 22 6 0 2.229097 7.105006 7.620582 23 6 0 1.791201 5.502771 9.372651 24 6 0 1.658613 6.848266 9.748851 25 6 0 1.278262 7.323985 11.084053 26 6 0 1.092120 6.438994 12.148976 27 6 0 0.730322 6.909436 13.397459 28 6 0 0.550685 8.281143 13.594245 29 6 0 0.736593 9.175158 12.535389 30 6 0 1.097880 8.694723 11.291833 31 6 0 0.176223 8.771057 14.882275 32 1 0 5.054198 8.088397 0.490040 33 1 0 4.633423 5.106955 3.352608 34 1 0 1.258344 6.269119 3.201835 35 1 0 -0.145398 9.937466 1.582048 36 1 0 2.595232 8.894980 6.619677 37 1 0 1.640256 4.628831 9.984506 38 1 0 1.232222 5.376312 12.015516 39 1 0 0.587979 6.222683 14.218491 40 1 0 0.596864 10.234466 12.692599 41 1 0 1.243296 9.375271 10.466368 42 1 0 4.715501 8.543461 5.033856 43 1 0 5.021617 6.848813 5.483063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092279 0.000000 3 F 5.629100 5.426988 0.000000 4 O 2.778745 4.936835 4.215164 0.000000 5 H 2.800845 4.445871 4.551305 0.965013 0.000000 6 N 6.823219 5.199656 5.439676 4.153897 4.668602 7 N 6.485087 5.218831 3.474019 4.011110 4.630543 8 N 5.304031 5.311461 3.618391 2.865304 3.617700 9 N 2.598273 7.657048 4.713604 4.189846 4.255403 10 N 9.320625 14.629511 11.546174 11.681317 11.609727 11 C 7.236602 5.125521 4.673410 4.576340 5.106743 12 C 5.570208 5.288541 4.851806 3.002070 3.659209 13 C 4.248726 5.769575 2.963573 2.344220 3.190855 14 C 3.317200 4.896988 2.827528 1.407955 1.951802 15 C 4.524105 3.609099 2.354564 2.456320 2.517151 16 C 5.041035 2.343191 3.623824 2.777878 2.478469 17 C 6.330076 1.348856 4.079522 4.160556 3.809015 18 C 7.062137 2.369902 3.618762 5.045841 4.811909 19 C 6.726353 3.628391 2.370014 4.887164 4.847305 20 C 5.540449 4.056164 1.376942 3.755125 3.871466 21 C 2.802504 5.817055 2.843515 2.389602 2.695334 22 C 1.766706 6.671633 4.151405 2.852193 2.984709 23 C 1.677424 8.415731 6.560494 4.407789 4.361607 24 C 2.557204 8.558133 6.029715 4.879412 4.870401 25 C 3.983230 9.785858 7.036557 6.335643 6.301754 26 C 4.663102 10.855870 8.384262 7.272374 7.206082 27 C 6.038593 12.032213 9.400094 8.610193 8.535541 28 C 6.743053 12.241601 9.259356 9.102506 9.043653 29 C 6.300700 11.310074 8.062954 8.380911 8.349079 30 C 4.997289 10.054267 6.860323 7.001700 6.986227 31 C 8.165125 13.550782 10.504585 10.525540 10.458882 32 H 8.269456 5.375028 5.225894 5.589419 6.055705 33 H 5.027275 5.672189 5.465723 2.679623 3.332027 34 H 4.752337 2.554127 4.517318 2.435880 1.977062 35 H 8.057186 2.576208 4.533503 6.083456 5.787374 36 H 3.747982 6.103318 2.178019 3.367567 3.652238 37 H 2.408553 9.186436 7.624632 5.178273 5.087441 38 H 4.369677 10.885005 8.761547 7.110378 7.031215 39 H 6.720279 12.883778 10.420686 9.387878 9.297473 40 H 7.134443 11.668443 8.201415 9.013928 8.993384 41 H 4.953939 9.387254 5.927037 6.578229 6.593083 42 H 4.884574 6.213387 2.329826 3.293321 4.059237 43 H 3.905687 6.636920 3.885103 2.490626 3.439946 6 7 8 9 10 6 N 0.000000 7 N 2.257934 0.000000 8 N 2.183998 1.351401 0.000000 9 N 7.962711 6.874904 6.017097 0.000000 10 N 15.520601 14.280506 13.506077 7.582541 0.000000 11 C 1.357260 1.317068 2.077968 7.940215 15.438103 12 C 1.317787 2.204843 1.343999 6.783368 14.311852 13 C 3.585196 2.425797 1.439051 4.670627 12.094530 14 C 4.258128 3.349699 2.454943 3.765941 11.340454 15 C 4.259051 3.189580 2.854623 4.636534 12.034340 16 C 4.137750 3.714777 3.435801 5.579577 12.899822 17 C 4.756911 4.279104 4.388764 6.620584 13.696588 18 C 5.457380 4.463459 4.868084 6.860574 13.676944 19 C 5.527765 4.017487 4.466224 6.152402 12.903792 20 C 4.936952 3.327178 3.467861 5.039231 12.100130 21 C 5.697531 4.544436 3.747518 2.370682 9.902503 22 C 6.695700 5.792131 4.837897 1.340402 8.878014 23 C 8.454413 7.935298 6.808780 2.298164 7.751738 24 C 8.844570 7.970204 6.992917 1.333155 6.837563 25 C 10.264481 9.271055 8.353967 2.431164 5.370258 26 C 11.271189 10.438938 9.437946 3.704711 4.818528 27 C 12.585595 11.654446 10.702287 4.843870 3.499007 28 C 12.976682 11.827444 10.997793 5.044100 2.586990 29 C 12.119552 10.816195 10.089256 4.204984 3.500458 30 C 10.751828 9.499532 8.741035 2.824014 4.818310 31 C 14.379066 13.175270 12.378409 6.440594 1.158964 32 H 2.146061 2.093161 3.116493 8.865226 16.319749 33 H 2.146551 3.226626 2.126126 6.602861 14.046219 34 H 3.985402 4.118153 3.585815 5.785896 13.125240 35 H 6.248288 5.344904 5.864411 7.793223 14.365962 36 H 6.181477 4.673457 4.143798 2.545841 9.701775 37 H 9.187952 8.839830 7.658059 3.329691 7.684927 38 H 11.128863 10.504381 9.412266 4.059393 5.615843 39 H 13.389516 12.560185 11.557875 5.803019 3.480510 40 H 12.606441 11.155036 10.537700 4.842274 3.482014 41 H 10.145218 8.749225 8.099160 2.463663 5.634334 42 H 4.202121 2.490401 2.046753 4.748217 11.938137 43 H 4.000191 3.234174 2.078026 4.613216 11.873713 11 12 13 14 15 11 C 0.000000 12 C 2.086269 0.000000 13 C 3.457709 2.513468 0.000000 14 C 4.248695 3.198051 1.546222 0.000000 15 C 3.982493 3.592253 2.540198 1.555623 0.000000 16 C 4.080155 3.709282 3.552455 2.554501 1.394130 17 C 4.483768 4.662884 4.679299 3.816283 2.384610 18 C 4.846891 5.426723 5.059488 4.341353 2.786102 19 C 4.739173 5.333449 4.409937 3.854270 2.431482 20 C 4.280147 4.463923 3.140843 2.574940 1.390579 21 C 5.592008 4.603890 2.498129 1.472195 2.424578 22 C 6.771416 5.504192 3.565591 2.556242 3.607422 23 C 8.789033 7.189727 5.611579 4.707940 5.824318 24 C 8.969473 7.609569 5.670447 4.773214 5.746301 25 C 10.325747 9.034931 6.990667 6.140908 7.020661 26 C 11.442902 10.008791 8.099899 7.267471 8.222457 27 C 12.701491 11.329314 9.335589 8.525360 9.416989 28 C 12.948965 11.759033 9.599249 8.809949 9.570781 29 C 11.979275 10.949235 8.689782 7.912955 8.566446 30 C 10.640445 9.579540 7.350912 6.542826 7.238576 31 C 14.318742 13.166572 10.971441 10.203339 10.923693 32 H 1.077323 3.125898 4.441295 5.198731 4.726736 33 H 3.142830 1.075937 2.840923 3.309634 3.996334 34 H 4.280416 3.495009 3.790244 2.785637 2.174671 35 H 5.599797 6.360555 6.128192 5.423156 3.867561 36 H 5.842902 5.198077 2.903620 2.186832 2.666680 37 H 9.627950 7.917642 6.518961 5.651569 6.784290 38 H 11.427292 9.848724 8.134640 7.308648 8.355201 39 H 13.574101 12.116834 10.209708 9.407910 10.343755 40 H 12.358192 11.482697 9.146069 8.408404 8.940057 41 H 9.925312 9.028790 6.723444 5.936715 6.507859 42 H 3.739495 3.331376 1.083248 2.176104 2.844049 43 H 4.120037 2.786579 1.087952 2.150430 3.469208 16 17 18 19 20 16 C 0.000000 17 C 1.382822 0.000000 18 C 2.428357 1.391915 0.000000 19 C 2.811642 2.398632 1.384539 0.000000 20 C 2.389133 2.707453 2.354898 1.365837 0.000000 21 C 3.549744 4.677069 4.973662 4.271156 2.990000 22 C 4.494857 5.664960 6.081738 5.487743 4.281467 23 C 6.430125 7.627662 8.222165 7.786518 6.640491 24 C 6.544720 7.633527 7.997619 7.391964 6.289396 25 C 7.849720 8.851204 9.097303 8.428556 7.404584 26 C 8.962717 10.002580 10.342898 9.743649 8.708959 27 C 10.187230 11.165138 11.415841 10.771006 9.793509 28 C 10.427187 11.303389 11.384782 10.644863 9.751310 29 C 9.494251 10.304553 10.271262 9.460029 8.611012 30 C 8.171249 9.037463 9.070920 8.279567 7.361749 31 C 11.786089 12.615073 12.636106 11.875377 11.034802 32 H 4.727055 4.846019 5.039980 5.008563 4.812751 33 H 4.037174 5.144129 6.066103 6.029441 5.070508 34 H 1.079269 2.126764 3.392309 3.889418 3.387825 35 H 3.385394 2.127399 1.086048 2.172373 3.360949 36 H 3.948581 4.855534 4.843056 3.901092 2.687261 37 H 7.286187 8.491226 9.164046 8.798353 7.665969 38 H 8.999837 10.108470 10.585893 10.076394 8.997326 39 H 11.063083 12.066068 12.377246 11.774964 10.785152 40 H 9.912331 10.624715 10.452468 9.576037 8.820392 41 H 7.510918 8.307085 8.227125 7.362500 6.486408 42 H 4.060702 5.004666 5.089074 4.185764 2.943299 43 H 4.396091 5.619729 6.097610 5.469552 4.168994 21 22 23 24 25 21 C 0.000000 22 C 1.376878 0.000000 23 C 3.775997 2.414261 0.000000 24 C 3.515899 2.218309 1.403376 0.000000 25 C 4.792824 3.598287 2.551240 1.467562 0.000000 26 C 6.004416 4.716210 3.012176 2.499803 1.397111 27 C 7.200698 5.971338 4.393546 3.765343 2.413283 28 C 7.394815 6.315459 5.203853 4.250611 2.783269 29 C 6.456056 5.537908 4.959993 3.745576 2.413840 30 C 5.093141 4.157516 3.788471 2.470753 1.398082 31 C 8.773429 7.728014 6.606497 5.678613 4.211294 32 H 6.502504 7.732585 9.809862 9.939491 11.272760 33 H 4.632882 5.290424 6.669019 7.265919 8.714790 34 H 3.879229 4.600694 6.241009 6.584759 7.952515 35 H 6.010472 7.079897 9.171174 8.915956 9.957167 36 H 1.080705 2.083236 4.442118 3.854610 4.912543 37 H 4.819367 3.473660 1.077461 2.231987 2.933241 38 H 6.183083 4.826757 2.704290 2.736097 2.159438 39 H 8.131573 6.855959 5.044619 4.638458 3.393238 40 H 6.937617 6.179244 5.902324 4.610782 3.394498 41 H 4.466674 3.771526 4.061118 2.659525 2.142553 42 H 2.684444 3.865554 6.051650 5.869363 7.064461 43 H 2.812724 3.526016 5.232238 5.432011 6.753487 26 27 28 29 30 26 C 0.000000 27 C 1.382361 0.000000 28 C 2.403220 1.397346 0.000000 29 C 2.786091 2.424191 1.398213 0.000000 30 C 2.413098 2.784961 2.402409 1.381223 0.000000 31 C 3.707871 2.444860 1.428026 2.446464 3.707634 32 H 12.423742 13.663356 13.857812 12.841853 11.519497 33 H 9.575554 10.926214 11.473245 10.773069 9.402310 34 H 8.950297 10.229348 10.609015 9.789408 8.447329 35 H 11.199585 12.228646 12.145814 11.015203 9.867627 36 H 6.234128 7.304697 7.293940 6.207148 4.910316 37 H 2.874382 4.204448 5.249454 5.290813 4.305201 38 H 1.080154 2.124179 3.375637 3.866154 3.399061 39 H 2.140991 1.079808 2.151356 3.401768 3.864752 40 H 3.866058 3.401538 2.151875 1.079987 2.141020 41 H 3.387587 3.864555 3.385327 2.139543 1.079669 42 H 8.257275 9.407525 9.523380 8.514913 7.229961 43 H 7.748761 9.003141 9.371877 8.573717 7.248787 31 32 33 34 35 31 C 0.000000 32 H 15.211741 0.000000 33 H 12.892846 4.154558 0.000000 34 H 11.994305 5.007206 3.572746 0.000000 35 H 13.355148 5.625596 7.021813 4.248643 0.000000 36 H 8.610312 6.653536 5.401583 4.512656 5.828854 37 H 6.579481 10.666231 7.291757 6.988635 10.098092 38 H 4.567027 12.441844 9.310569 8.858824 11.469926 39 H 2.665401 14.556729 11.648085 11.037131 13.191556 40 H 2.667055 13.167227 11.393884 10.307091 11.139277 41 H 4.583007 10.756678 8.961979 7.900749 9.009754 42 H 10.846575 4.579089 3.826605 4.525579 6.122627 43 H 10.747932 5.144697 2.779137 4.438723 7.173265 36 37 38 39 40 36 H 0.000000 37 H 5.516709 0.000000 38 H 6.584367 2.202322 0.000000 39 H 8.301338 4.644813 2.446323 0.000000 40 H 6.532080 6.312335 4.946087 4.292182 0.000000 41 H 4.105537 4.787323 4.288550 4.944359 2.472285 42 H 2.670942 7.020712 8.420667 10.333439 8.858837 43 H 3.371355 6.051852 7.694200 9.816155 9.111448 41 42 43 41 H 0.000000 42 H 6.500792 0.000000 43 H 6.744778 1.779698 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356589 0.0584232 0.0556193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0787785932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0435866073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001284 -0.000680 0.000308 Rot= 1.000000 0.000011 -0.000004 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2875 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3435 1155. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609090 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008264 -0.000015763 -0.000018498 2 9 0.000000607 0.000011565 0.000008136 3 9 0.000000716 0.000015065 0.000009725 4 8 0.000004269 0.000024994 -0.000020422 5 1 -0.000005752 -0.000001731 0.000010818 6 7 0.000000753 -0.000004606 0.000023884 7 7 0.000002527 0.000014802 0.000003986 8 7 -0.000014219 0.000011041 0.000006246 9 7 -0.000007614 -0.000009572 -0.000001165 10 7 -0.000002866 -0.000003114 0.000001203 11 6 -0.000006697 -0.000013923 0.000010037 12 6 -0.000000628 -0.000013872 -0.000036517 13 6 0.000017634 -0.000006602 -0.000011317 14 6 0.000036642 -0.000029078 -0.000008251 15 6 -0.000023659 0.000013849 -0.000014972 16 6 -0.000008301 -0.000009430 0.000004732 17 6 0.000002829 -0.000019863 0.000006631 18 6 -0.000001333 0.000024908 0.000000572 19 6 0.000004133 -0.000009259 -0.000005945 20 6 -0.000012677 -0.000003398 -0.000004987 21 6 -0.000012959 0.000017316 0.000017960 22 6 -0.000011363 0.000021641 0.000009920 23 6 -0.000004942 0.000006994 0.000030571 24 6 0.000007420 -0.000006014 -0.000025999 25 6 0.000002652 -0.000010899 0.000002484 26 6 -0.000004817 0.000003674 0.000008083 27 6 0.000004758 -0.000012244 -0.000009122 28 6 -0.000007244 0.000008401 0.000011292 29 6 0.000004398 -0.000006883 -0.000007832 30 6 0.000003963 0.000012952 0.000010737 31 6 0.000018002 0.000001011 -0.000004540 32 1 -0.000002082 0.000001729 0.000003537 33 1 -0.000003240 -0.000000233 -0.000004722 34 1 0.000003520 0.000003850 -0.000000527 35 1 0.000005108 0.000002029 0.000003222 36 1 0.000005258 -0.000006403 -0.000005444 37 1 0.000002663 0.000001656 -0.000003038 38 1 -0.000002104 0.000001223 0.000000937 39 1 0.000001220 0.000000002 0.000000200 40 1 0.000003229 0.000000051 0.000001889 41 1 0.000002780 -0.000002991 0.000000316 42 1 -0.000007677 -0.000010021 -0.000001843 43 1 -0.000003172 -0.000002853 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036642 RMS 0.000011193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030977 RMS 0.000006631 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 DE= -9.40D-08 DEPred=-7.78D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.90D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00183 0.00514 0.00732 0.01105 0.01234 Eigenvalues --- 0.01250 0.01494 0.01632 0.01751 0.01833 Eigenvalues --- 0.01845 0.01896 0.02037 0.02103 0.02118 Eigenvalues --- 0.02126 0.02139 0.02182 0.02191 0.02203 Eigenvalues --- 0.02223 0.02225 0.02248 0.02255 0.02258 Eigenvalues --- 0.02261 0.02288 0.02356 0.02402 0.02440 Eigenvalues --- 0.02502 0.02539 0.02570 0.03273 0.04068 Eigenvalues --- 0.05437 0.05555 0.05897 0.06602 0.07720 Eigenvalues --- 0.08222 0.08522 0.09204 0.11991 0.12732 Eigenvalues --- 0.15834 0.15942 0.15966 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16032 0.16076 0.16150 Eigenvalues --- 0.16231 0.17737 0.20007 0.22015 0.22061 Eigenvalues --- 0.22975 0.23011 0.23294 0.23612 0.23768 Eigenvalues --- 0.23814 0.24062 0.24903 0.24964 0.25039 Eigenvalues --- 0.25088 0.25374 0.25719 0.25871 0.26804 Eigenvalues --- 0.28008 0.28281 0.31974 0.33543 0.34814 Eigenvalues --- 0.34908 0.35149 0.35460 0.35728 0.35810 Eigenvalues --- 0.35877 0.35911 0.35947 0.36037 0.36149 Eigenvalues --- 0.36314 0.36399 0.36757 0.37418 0.39711 Eigenvalues --- 0.41043 0.41520 0.41895 0.42208 0.42954 Eigenvalues --- 0.43757 0.44858 0.45606 0.46143 0.46433 Eigenvalues --- 0.47062 0.47221 0.47360 0.47863 0.49169 Eigenvalues --- 0.49701 0.50625 0.52240 0.52482 0.54025 Eigenvalues --- 0.54133 0.55002 0.55038 0.57056 0.57990 Eigenvalues --- 0.60739 0.70776 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.19881204D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84917 -0.39539 -0.47763 -0.09570 0.11954 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099845 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33859 0.00001 -0.00009 0.00006 -0.00003 3.33856 R2 3.16987 0.00002 0.00005 0.00002 0.00007 3.16994 R3 2.54897 -0.00001 0.00005 -0.00002 0.00002 2.54899 R4 2.60204 0.00001 -0.00006 0.00002 -0.00004 2.60200 R5 1.82361 0.00000 0.00004 -0.00001 0.00003 1.82364 R6 2.66065 -0.00002 -0.00011 -0.00001 -0.00012 2.66053 R7 2.56485 -0.00000 -0.00002 0.00001 -0.00001 2.56484 R8 2.49026 -0.00003 0.00001 -0.00003 -0.00002 2.49024 R9 2.55378 -0.00001 0.00001 -0.00000 0.00001 2.55378 R10 2.48890 -0.00000 0.00001 -0.00001 0.00000 2.48890 R11 2.53979 0.00002 0.00002 0.00001 0.00003 2.53982 R12 2.71941 -0.00001 -0.00001 -0.00002 -0.00003 2.71938 R13 2.53299 -0.00001 0.00005 -0.00004 0.00002 2.53301 R14 2.51930 -0.00001 -0.00000 -0.00000 -0.00001 2.51929 R15 2.19013 0.00000 -0.00001 0.00001 -0.00000 2.19012 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03323 -0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92194 -0.00000 0.00018 -0.00007 0.00011 2.92205 R19 2.04704 -0.00001 0.00001 -0.00002 -0.00001 2.04703 R20 2.05593 -0.00000 0.00001 -0.00001 0.00001 2.05594 R21 2.93970 0.00002 0.00008 0.00005 0.00013 2.93983 R22 2.78205 0.00002 -0.00008 0.00007 -0.00001 2.78203 R23 2.63452 -0.00001 0.00001 -0.00002 -0.00000 2.63452 R24 2.62781 0.00001 -0.00010 0.00005 -0.00005 2.62776 R25 2.61316 -0.00001 0.00000 -0.00001 -0.00001 2.61315 R26 2.03952 -0.00000 -0.00001 -0.00001 -0.00001 2.03951 R27 2.63034 0.00001 -0.00003 0.00002 -0.00001 2.63033 R28 2.61640 -0.00001 0.00001 -0.00003 -0.00002 2.61638 R29 2.05233 -0.00000 0.00000 -0.00001 -0.00001 2.05232 R30 2.58106 -0.00001 0.00007 -0.00003 0.00003 2.58109 R31 2.60192 0.00000 0.00000 0.00002 0.00002 2.60194 R32 2.04224 -0.00001 0.00001 -0.00002 -0.00001 2.04222 R33 2.65200 -0.00001 0.00004 -0.00004 0.00000 2.65200 R34 2.03611 -0.00000 -0.00001 -0.00000 -0.00001 2.03610 R35 2.77329 0.00001 0.00003 -0.00000 0.00003 2.77332 R36 2.64016 0.00000 0.00002 -0.00001 0.00001 2.64017 R37 2.64199 0.00001 0.00001 -0.00000 0.00001 2.64200 R38 2.61228 -0.00001 -0.00003 0.00001 -0.00002 2.61226 R39 2.04120 -0.00000 -0.00000 -0.00000 -0.00001 2.04119 R40 2.64060 0.00001 -0.00000 0.00001 0.00001 2.64061 R41 2.04054 -0.00000 0.00001 -0.00001 0.00000 2.04055 R42 2.64224 0.00000 -0.00001 0.00000 -0.00001 2.64223 R43 2.69858 -0.00001 0.00002 -0.00002 0.00000 2.69858 R44 2.61013 -0.00001 -0.00001 -0.00000 -0.00001 2.61013 R45 2.04088 0.00000 0.00001 -0.00000 0.00001 2.04089 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00001 0.00003 -0.00001 0.00001 1.55286 A2 1.90679 0.00000 0.00001 0.00001 0.00001 1.90680 A3 1.78884 -0.00000 -0.00000 0.00002 0.00001 1.78885 A4 1.78509 -0.00001 0.00001 -0.00002 -0.00001 1.78508 A5 1.91585 0.00000 -0.00002 0.00002 0.00000 1.91585 A6 2.10709 -0.00001 0.00003 -0.00003 0.00000 2.10709 A7 2.25347 0.00001 -0.00005 0.00002 -0.00003 2.25344 A8 1.95722 0.00000 -0.00001 0.00000 -0.00000 1.95721 A9 2.01037 0.00001 0.00001 0.00000 0.00001 2.01038 A10 2.15086 -0.00000 -0.00001 0.00002 0.00001 2.15087 A11 2.12193 -0.00001 0.00000 -0.00002 -0.00002 2.12191 A12 1.92451 -0.00000 0.00001 -0.00002 -0.00001 1.92449 A13 2.21962 -0.00000 -0.00003 0.00002 -0.00002 2.21960 A14 2.13906 0.00000 0.00002 0.00001 0.00003 2.13908 A15 1.93017 -0.00000 0.00007 -0.00003 0.00003 1.93020 A16 1.87872 0.00000 0.00004 -0.00000 0.00003 1.87875 A17 1.91739 0.00000 -0.00001 0.00001 -0.00000 1.91739 A18 1.92797 -0.00000 -0.00009 0.00003 -0.00006 1.92790 A19 1.88816 -0.00000 -0.00005 -0.00000 -0.00006 1.88810 A20 1.92171 0.00000 0.00005 0.00000 0.00005 1.92177 A21 1.83148 -0.00001 0.00008 -0.00011 -0.00004 1.83145 A22 1.95237 -0.00000 0.00004 -0.00011 -0.00007 1.95230 A23 1.95673 0.00001 0.00014 -0.00001 0.00012 1.95686 A24 1.91909 0.00002 -0.00022 0.00014 -0.00009 1.91900 A25 1.94933 0.00001 -0.00034 0.00021 -0.00013 1.94920 A26 1.85658 -0.00002 0.00029 -0.00010 0.00019 1.85677 A27 2.09258 -0.00002 -0.00006 -0.00008 -0.00015 2.09243 A28 2.12494 0.00002 -0.00005 0.00010 0.00006 2.12500 A29 2.06252 0.00001 0.00010 -0.00001 0.00009 2.06261 A30 2.06550 -0.00001 -0.00007 0.00002 -0.00005 2.06546 A31 2.13956 0.00000 0.00003 -0.00005 -0.00002 2.13954 A32 2.07656 0.00001 0.00004 0.00002 0.00007 2.07663 A33 2.06180 0.00000 -0.00002 0.00002 0.00000 2.06180 A34 2.08890 -0.00001 -0.00004 0.00000 -0.00004 2.08886 A35 2.13155 0.00000 0.00006 -0.00002 0.00004 2.13160 A36 2.08600 -0.00000 -0.00005 0.00000 -0.00005 2.08595 A37 2.05556 0.00000 0.00010 -0.00002 0.00007 2.05564 A38 2.14075 -0.00000 -0.00004 0.00002 -0.00002 2.14073 A39 2.05575 0.00000 0.00006 0.00002 0.00008 2.05583 A40 2.03494 0.00001 0.00004 0.00006 0.00010 2.03504 A41 2.08668 -0.00001 0.00005 -0.00006 -0.00001 2.08667 A42 2.16063 -0.00000 -0.00008 -0.00000 -0.00009 2.16054 A43 2.22631 0.00000 -0.00007 0.00005 -0.00002 2.22629 A44 2.04286 -0.00001 0.00007 -0.00005 0.00001 2.04288 A45 2.01398 0.00001 0.00000 0.00000 0.00001 2.01398 A46 1.96821 -0.00000 0.00001 -0.00001 0.00000 1.96822 A47 2.19338 -0.00001 0.00000 -0.00000 0.00000 2.19338 A48 2.12027 0.00001 -0.00001 0.00001 -0.00000 2.12027 A49 1.95303 -0.00000 -0.00004 0.00000 -0.00004 1.95299 A50 2.10051 0.00000 -0.00003 -0.00001 -0.00003 2.10047 A51 2.22963 0.00000 0.00007 0.00001 0.00007 2.22970 A52 1.99344 0.00001 0.00001 0.00002 0.00003 1.99347 A53 2.10120 -0.00001 -0.00002 -0.00002 -0.00004 2.10116 A54 2.18850 -0.00000 0.00001 0.00000 0.00001 2.18851 A55 2.12079 0.00001 0.00001 0.00003 0.00003 2.12082 A56 2.07884 -0.00000 0.00001 -0.00002 -0.00001 2.07883 A57 2.08356 -0.00000 -0.00002 -0.00000 -0.00002 2.08353 A58 2.10332 0.00000 0.00002 0.00000 0.00002 2.10334 A59 2.10800 0.00000 0.00000 0.00000 0.00001 2.10801 A60 2.07185 -0.00000 -0.00002 -0.00000 -0.00002 2.07183 A61 2.08853 0.00000 -0.00000 0.00001 0.00000 2.08853 A62 2.09992 0.00000 0.00000 0.00000 0.00000 2.09992 A63 2.09474 -0.00000 0.00000 -0.00001 -0.00001 2.09473 A64 2.09893 -0.00000 -0.00000 -0.00001 -0.00001 2.09892 A65 2.09152 0.00000 0.00001 0.00000 0.00001 2.09153 A66 2.09273 0.00000 -0.00001 0.00001 0.00000 2.09273 A67 2.08770 0.00000 0.00001 0.00000 0.00001 2.08771 A68 2.09407 -0.00000 -0.00001 -0.00000 -0.00001 2.09406 A69 2.10142 -0.00000 -0.00001 0.00000 -0.00000 2.10142 A70 2.10433 0.00000 -0.00000 0.00001 0.00000 2.10434 A71 2.07945 -0.00000 0.00001 -0.00002 -0.00001 2.07944 A72 2.09940 0.00000 -0.00001 0.00001 0.00000 2.09941 A73 3.14196 -0.00000 0.00007 -0.00008 -0.00001 3.14196 A74 3.14145 -0.00001 0.00028 -0.00031 -0.00003 3.14142 D1 -0.00576 0.00000 -0.00002 -0.00012 -0.00014 -0.00590 D2 3.08094 -0.00000 0.00005 -0.00018 -0.00013 3.08081 D3 0.00191 0.00000 0.00004 0.00014 0.00018 0.00209 D4 3.13669 0.00000 0.00017 0.00005 0.00022 3.13691 D5 -2.84760 -0.00001 -0.00113 -0.00003 -0.00116 -2.84876 D6 -0.76743 0.00000 -0.00133 0.00001 -0.00132 -0.76875 D7 1.31649 -0.00002 -0.00084 -0.00020 -0.00104 1.31545 D8 0.00317 0.00000 0.00004 0.00015 0.00019 0.00336 D9 3.13679 0.00000 -0.00001 -0.00001 -0.00002 3.13677 D10 -0.01132 -0.00000 -0.00004 -0.00011 -0.00015 -0.01148 D11 3.13332 -0.00000 -0.00000 -0.00002 -0.00003 3.13329 D12 -0.01284 0.00000 0.00000 0.00004 0.00005 -0.01280 D13 -3.04058 -0.00000 0.00038 -0.00013 0.00025 -3.04032 D14 0.00598 -0.00000 -0.00003 -0.00012 -0.00015 0.00583 D15 -3.12778 0.00000 0.00002 0.00004 0.00005 -3.12773 D16 0.01600 0.00000 0.00002 0.00005 0.00007 0.01607 D17 -3.12847 -0.00000 -0.00001 -0.00004 -0.00005 -3.12852 D18 3.03139 0.00000 -0.00038 0.00023 -0.00015 3.03123 D19 -0.11309 0.00000 -0.00042 0.00014 -0.00027 -0.11336 D20 1.75899 0.00000 -0.00017 0.00017 0.00000 1.75899 D21 -0.34862 0.00000 -0.00013 0.00016 0.00003 -0.34859 D22 -2.44117 0.00000 -0.00020 0.00016 -0.00005 -2.44122 D23 -1.24437 -0.00000 0.00028 -0.00003 0.00025 -1.24412 D24 2.93121 0.00000 0.00032 -0.00004 0.00028 2.93149 D25 0.83866 -0.00000 0.00025 -0.00005 0.00020 0.83886 D26 0.00814 -0.00000 -0.00000 0.00006 0.00006 0.00820 D27 -3.08116 0.00000 -0.00007 0.00012 0.00005 -3.08111 D28 -0.00677 0.00000 0.00004 0.00004 0.00008 -0.00669 D29 -3.13869 0.00000 -0.00005 0.00001 -0.00004 -3.13873 D30 1.21152 -0.00000 -0.00006 -0.00001 -0.00007 1.21145 D31 -0.89083 0.00000 -0.00003 0.00011 0.00007 -0.89076 D32 -2.94772 0.00001 -0.00004 0.00002 -0.00002 -2.94774 D33 -2.99363 -0.00000 -0.00003 -0.00002 -0.00005 -2.99367 D34 1.18721 0.00000 -0.00000 0.00010 0.00010 1.18730 D35 -0.86969 0.00000 -0.00001 0.00001 0.00000 -0.86968 D36 -0.88907 -0.00000 -0.00006 0.00000 -0.00006 -0.88912 D37 -2.99142 0.00000 -0.00003 0.00012 0.00009 -2.99133 D38 1.23487 0.00000 -0.00004 0.00003 -0.00000 1.23487 D39 -0.06910 -0.00000 0.00001 -0.00012 -0.00010 -0.06920 D40 -3.12398 -0.00000 0.00016 -0.00020 -0.00004 -3.12402 D41 1.95857 -0.00001 -0.00001 -0.00023 -0.00024 1.95833 D42 -1.09632 -0.00001 0.00014 -0.00032 -0.00018 -1.09649 D43 -2.21109 0.00000 -0.00037 0.00003 -0.00034 -2.21143 D44 1.01721 0.00000 -0.00022 -0.00005 -0.00027 1.01693 D45 0.10488 0.00000 0.00053 -0.00011 0.00042 0.10530 D46 -3.02704 0.00000 0.00035 0.00001 0.00035 -3.02669 D47 -1.94504 0.00001 0.00057 -0.00009 0.00048 -1.94456 D48 1.20623 0.00001 0.00039 0.00002 0.00040 1.20663 D49 2.24412 -0.00001 0.00085 -0.00031 0.00054 2.24466 D50 -0.88780 -0.00001 0.00067 -0.00020 0.00047 -0.88734 D51 -3.08668 0.00000 0.00020 -0.00001 0.00019 -3.08650 D52 -0.00576 -0.00000 0.00026 -0.00010 0.00017 -0.00560 D53 -0.02872 0.00000 0.00005 0.00007 0.00012 -0.02860 D54 3.05220 0.00000 0.00011 -0.00001 0.00010 3.05230 D55 0.04056 -0.00001 -0.00034 -0.00004 -0.00038 0.04018 D56 3.13536 -0.00001 -0.00037 -0.00003 -0.00039 3.13497 D57 -3.01577 -0.00001 -0.00018 -0.00012 -0.00030 -3.01607 D58 0.07904 -0.00001 -0.00021 -0.00011 -0.00032 0.07872 D59 3.13599 0.00000 0.00017 -0.00013 0.00004 3.13603 D60 -0.05227 0.00000 0.00016 -0.00001 0.00014 -0.05212 D61 0.05283 0.00000 0.00011 -0.00005 0.00006 0.05289 D62 -3.13542 0.00000 0.00009 0.00007 0.00017 -3.13526 D63 -3.10132 -0.00000 -0.00023 0.00010 -0.00014 -3.10146 D64 0.08394 -0.00000 -0.00030 0.00008 -0.00023 0.08371 D65 0.08764 -0.00000 -0.00022 -0.00003 -0.00024 0.08739 D66 -3.01029 -0.00000 -0.00029 -0.00004 -0.00033 -3.01062 D67 -0.03837 0.00000 0.00006 -0.00000 0.00006 -0.03831 D68 3.05732 0.00000 0.00014 0.00002 0.00016 3.05748 D69 3.04889 0.00001 0.00013 0.00009 0.00021 3.04911 D70 -0.04459 0.00000 0.00016 0.00007 0.00023 -0.04437 D71 0.08527 0.00001 -0.00022 0.00025 0.00003 0.08530 D72 -3.11567 0.00000 -0.00014 0.00018 0.00004 -3.11563 D73 -3.06586 0.00001 -0.00004 0.00014 0.00010 -3.06575 D74 0.01638 0.00000 0.00004 0.00007 0.00012 0.01650 D75 0.00230 -0.00000 -0.00005 -0.00013 -0.00019 0.00211 D76 3.13366 -0.00000 0.00003 -0.00009 -0.00006 3.13360 D77 -3.13186 -0.00000 -0.00019 -0.00004 -0.00023 -3.13209 D78 -0.00049 -0.00000 -0.00010 -0.00000 -0.00011 -0.00060 D79 -3.07899 -0.00001 -0.00166 -0.00011 -0.00176 -3.08075 D80 0.06338 -0.00001 -0.00161 -0.00010 -0.00172 0.06166 D81 0.07342 -0.00001 -0.00175 -0.00015 -0.00189 0.07152 D82 -3.06740 -0.00001 -0.00170 -0.00015 -0.00185 -3.06925 D83 -3.13853 0.00000 -0.00001 0.00001 0.00000 -3.13853 D84 0.00830 -0.00000 -0.00013 0.00000 -0.00013 0.00817 D85 0.00228 -0.00000 -0.00005 0.00001 -0.00004 0.00224 D86 -3.13407 -0.00000 -0.00017 -0.00000 -0.00017 -3.13424 D87 3.13871 -0.00000 0.00001 -0.00001 -0.00000 3.13871 D88 -0.00140 -0.00000 -0.00002 -0.00001 -0.00002 -0.00142 D89 -0.00212 0.00000 0.00005 -0.00001 0.00004 -0.00208 D90 3.14096 0.00000 0.00003 -0.00001 0.00002 3.14098 D91 -0.00074 -0.00000 0.00003 -0.00001 0.00002 -0.00072 D92 -3.14082 -0.00000 -0.00002 -0.00001 -0.00002 -3.14085 D93 3.13572 0.00000 0.00015 -0.00000 0.00015 3.13587 D94 -0.00436 0.00000 0.00010 0.00001 0.00010 -0.00426 D95 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00098 D96 3.14099 0.00000 -0.00003 0.00002 -0.00001 3.14098 D97 3.13910 0.00000 0.00005 0.00000 0.00005 3.13915 D98 -0.00210 0.00000 0.00002 0.00001 0.00003 -0.00207 D99 0.00115 -0.00000 -0.00000 -0.00001 -0.00001 0.00114 D100 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00002 -0.00002 0.00001 -3.14083 D102 -0.00005 -0.00000 0.00003 -0.00001 0.00002 -0.00003 D103 0.00042 0.00000 -0.00002 0.00001 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14036 -0.00000 -0.00003 -0.00000 -0.00003 -3.14039 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005101 0.000006 NO RMS Displacement 0.000998 0.000004 NO Predicted change in Energy=-5.760856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229477 5.343911 7.761373 2 9 0 -0.191398 7.366813 1.408216 3 9 0 2.991045 10.101215 4.850294 4 8 0 2.752576 5.899489 5.089220 5 1 0 1.809311 5.709055 5.016686 6 7 0 4.878005 6.222536 1.535138 7 7 0 4.823028 8.230717 2.565894 8 7 0 4.703071 7.229273 3.465346 9 7 0 1.899550 7.716907 8.766875 10 7 0 -0.127640 9.169055 15.927612 11 6 0 4.928829 7.574659 1.428762 12 6 0 4.726170 6.044110 2.831921 13 6 0 4.436090 7.513194 4.850600 14 6 0 2.939887 7.292377 5.172464 15 6 0 2.057338 8.057894 4.145204 16 6 0 1.277418 7.347484 3.233813 17 6 0 0.556622 8.058679 2.292089 18 6 0 0.540312 9.450294 2.268469 19 6 0 1.345742 10.156878 3.145362 20 6 0 2.095979 9.443648 4.036432 21 6 0 2.585351 7.821031 6.499932 22 6 0 2.228942 7.104991 7.620682 23 6 0 1.792239 5.502707 9.373043 24 6 0 1.658881 6.848179 9.749057 25 6 0 1.278498 7.323895 11.084265 26 6 0 1.090933 6.438801 12.148861 27 6 0 0.729135 6.909256 13.397326 28 6 0 0.550901 8.281102 13.594453 29 6 0 0.738205 9.175216 12.535933 30 6 0 1.099483 8.694767 11.292384 31 6 0 0.176431 8.771045 14.882470 32 1 0 5.054123 8.088827 0.490382 33 1 0 4.633199 5.107249 3.352775 34 1 0 1.258736 6.268870 3.201418 35 1 0 -0.144598 9.936861 1.580253 36 1 0 2.594176 8.895049 6.619584 37 1 0 1.642074 4.628730 9.985029 38 1 0 1.229799 5.375995 12.015130 39 1 0 0.585670 6.222411 14.218089 40 1 0 0.599564 10.234631 12.693404 41 1 0 1.245972 9.375402 10.467183 42 1 0 4.714831 8.543733 5.034192 43 1 0 5.021041 6.849067 5.483383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093333 0.000000 3 F 5.629059 5.427044 0.000000 4 O 2.778975 4.936580 4.215265 0.000000 5 H 2.800568 4.446577 4.551401 0.965026 0.000000 6 N 6.822953 5.198492 5.440131 4.153710 4.669231 7 N 6.484841 5.218335 3.474682 4.011056 4.631160 8 N 5.303688 5.310982 3.619001 2.865261 3.618226 9 N 2.598268 7.657969 4.713373 4.189965 4.254825 10 N 9.320686 14.630961 11.545653 11.681458 11.609121 11 C 7.236346 5.124486 4.673904 4.576159 5.107354 12 C 5.569853 5.287622 4.852277 3.001897 3.659716 13 C 4.248239 5.769323 2.964120 2.344185 3.190998 14 C 3.317176 4.896943 2.827716 1.407890 1.951763 15 C 4.524601 3.609087 2.354596 2.456265 2.517547 16 C 5.041778 2.343202 3.623888 2.777646 2.479112 17 C 6.330993 1.348869 4.079556 4.160320 3.809644 18 C 7.063120 2.369879 3.618786 5.045689 4.812476 19 C 6.727050 3.628353 2.370003 4.887037 4.847667 20 C 5.540835 4.056212 1.376920 3.755070 3.871726 21 C 2.802500 5.817407 2.843436 2.389643 2.694939 22 C 1.766691 6.672431 4.151290 2.852320 2.984212 23 C 1.677460 8.417136 6.560387 4.408041 4.361275 24 C 2.557203 8.559331 6.029492 4.879576 4.869863 25 C 3.983254 9.787153 7.036243 6.335803 6.301190 26 C 4.663165 10.856658 8.384078 7.272581 7.205312 27 C 6.038650 12.033100 9.399819 8.610376 8.534776 28 C 6.743110 12.243011 9.258911 9.102661 9.043070 29 C 6.300731 11.311966 8.062370 8.381027 8.348690 30 C 4.997316 10.056173 6.859783 7.001824 6.985895 31 C 8.165186 13.552221 10.504092 10.525687 10.458287 32 H 8.269251 5.373938 5.226359 5.589243 6.056364 33 H 5.026890 5.671303 5.466162 2.679482 3.332433 34 H 4.753008 2.554200 4.517362 2.435529 1.977808 35 H 8.058391 2.576225 4.533480 6.083325 5.788020 36 H 3.747969 6.103547 2.177780 3.367563 3.651828 37 H 2.408562 9.188060 7.624521 5.178512 5.087191 38 H 4.369764 10.885301 8.761539 7.110635 7.030291 39 H 6.720345 12.884345 10.420486 9.388078 9.296594 40 H 7.134472 11.670710 8.200692 9.014019 8.993127 41 H 4.953949 9.389641 5.926341 6.578322 6.592979 42 H 4.883991 6.213206 2.330452 3.293251 4.059280 43 H 3.904813 6.636608 3.885634 2.490581 3.439861 6 7 8 9 10 6 N 0.000000 7 N 2.257935 0.000000 8 N 2.183993 1.351404 0.000000 9 N 7.962560 6.874801 6.016953 0.000000 10 N 15.520367 14.280235 13.505799 7.582506 0.000000 11 C 1.357253 1.317071 2.077964 7.940067 15.437832 12 C 1.317777 2.204858 1.344013 6.783193 14.311600 13 C 3.585160 2.425786 1.439034 4.670412 12.094202 14 C 4.258051 3.349762 2.455006 3.765942 11.340408 15 C 4.258773 3.189534 2.854597 4.636918 12.034698 16 C 4.137056 3.714508 3.435503 5.580170 12.900576 17 C 4.755916 4.278643 4.388335 6.621413 13.697760 18 C 5.456352 4.462902 4.867650 6.861592 13.678357 19 C 5.527092 4.017138 4.465974 6.153175 12.904750 20 C 4.936770 3.327233 3.467928 5.039575 12.100416 21 C 5.697422 4.544413 3.747482 2.370695 9.902457 22 C 6.695529 5.792014 4.837725 1.340410 8.878002 23 C 8.454163 7.935049 6.808440 2.298182 7.751801 24 C 8.844357 7.970010 6.992664 1.333151 6.837593 25 C 10.264272 9.270851 8.353717 2.431144 5.370275 26 C 11.271193 10.439001 9.437998 3.704760 4.818524 27 C 12.585556 11.654447 10.702281 4.843888 3.499014 28 C 12.976464 11.827203 10.997530 5.044074 2.586988 29 C 12.119149 10.815708 10.088727 4.204900 3.500459 30 C 10.751419 9.499040 8.740483 2.823918 4.818311 31 C 14.378837 13.175009 12.378136 6.440563 1.158962 32 H 2.146060 2.093153 3.116486 8.865100 16.319487 33 H 2.146533 3.226649 2.126155 6.602698 14.046009 34 H 3.984688 4.117878 3.585454 5.786344 13.125896 35 H 6.246981 5.344130 5.863830 7.794503 14.367900 36 H 6.181406 4.673491 4.143846 2.545856 9.701689 37 H 9.187608 8.839477 7.657597 3.329720 7.685098 38 H 11.129074 10.504704 9.412601 4.059508 5.615823 39 H 13.389600 12.560340 11.558038 5.803063 3.480516 40 H 12.605906 11.154362 10.536983 4.842162 3.482008 41 H 10.144637 8.748486 8.098341 2.463497 5.634330 42 H 4.202137 2.490417 2.046759 4.747881 11.937637 43 H 4.000205 3.234178 2.078012 4.612827 11.873213 11 12 13 14 15 11 C 0.000000 12 C 2.086266 0.000000 13 C 3.457679 2.513448 0.000000 14 C 4.248633 3.197987 1.546280 0.000000 15 C 3.982215 3.592033 2.540225 1.555690 0.000000 16 C 4.079537 3.708664 3.552277 2.554449 1.394128 17 C 4.482834 4.662084 4.679081 3.816245 2.384572 18 C 4.845844 5.425954 5.059333 4.341400 2.786087 19 C 4.738469 5.332954 4.409892 3.854322 2.431416 20 C 4.279965 4.463811 3.140962 2.575017 1.390553 21 C 5.591900 4.603787 2.498058 1.472189 2.424798 22 C 6.771253 5.503985 3.565318 2.556234 3.607828 23 C 8.788788 7.189392 5.611106 4.707960 5.824909 24 C 8.969261 7.609307 5.670099 4.773206 5.746768 25 C 10.325529 9.034682 6.990337 6.140896 7.021105 26 C 11.442908 10.008801 8.099939 7.267553 8.222768 27 C 12.701446 11.329279 9.335566 8.525407 9.417285 28 C 12.948721 11.758789 9.598925 8.809923 9.571180 29 C 11.978830 10.948769 8.689133 7.912848 8.566963 30 C 10.639999 9.579054 7.350214 6.542722 7.239149 31 C 14.318480 13.166322 10.971112 10.203301 10.924068 32 H 1.077323 3.125896 4.441263 5.198675 4.726457 33 H 3.142823 1.075937 2.840933 3.309585 3.996161 34 H 4.279834 3.494301 3.789951 2.785473 2.174651 35 H 5.598447 6.359603 6.127971 5.423220 3.867559 36 H 5.842830 5.198042 2.903700 2.186830 2.666754 37 H 9.627615 7.917191 6.518361 5.651559 6.784923 38 H 11.427517 9.848976 8.135012 7.308831 8.355426 39 H 13.574185 12.116945 10.209883 9.408002 10.343975 40 H 12.357595 11.482082 9.145203 8.408241 8.940639 41 H 9.924675 9.028096 6.722401 5.936530 6.508576 42 H 3.739522 3.331402 1.083242 2.176106 2.844048 43 H 4.120066 2.786603 1.087955 2.150442 3.469225 16 17 18 19 20 16 C 0.000000 17 C 1.382819 0.000000 18 C 2.428379 1.391911 0.000000 19 C 2.811616 2.398588 1.384530 0.000000 20 C 2.389172 2.707487 2.354960 1.365854 0.000000 21 C 3.549996 4.677409 4.974130 4.271528 2.990185 22 C 4.495422 5.665693 6.082607 5.488401 4.281805 23 C 6.431049 7.628870 8.223488 7.787470 6.640987 24 C 6.545474 7.634569 7.998838 7.392857 6.289802 25 C 7.850488 8.852309 9.098613 8.429502 7.404971 26 C 8.963178 10.003271 10.343811 9.744332 8.709232 27 C 10.187721 11.165895 11.416830 10.771723 9.793761 28 C 10.427960 11.304554 11.386178 10.645835 9.751644 29 C 9.495304 10.306113 10.273055 9.461268 8.611454 30 C 8.172356 9.039061 9.072737 8.280844 7.362247 31 C 11.786853 12.616247 12.637516 11.876342 11.035108 32 H 4.726468 4.845056 5.038817 5.007778 4.812548 33 H 4.036591 5.143391 6.065433 6.029025 5.070426 34 H 1.079263 2.126796 3.392343 3.889386 3.387837 35 H 3.385448 2.127437 1.086043 2.172346 3.360991 36 H 3.948703 4.855754 4.843435 3.901412 2.687348 37 H 7.287216 8.492590 9.165515 8.799391 7.666504 38 H 9.000032 10.108783 10.586440 10.076858 8.997539 39 H 11.063391 12.066573 12.377993 11.775526 10.785340 40 H 9.913575 10.626569 10.454567 9.577470 8.820889 41 H 7.512329 8.309099 8.229367 7.364083 6.487044 42 H 4.060565 5.004508 5.088977 4.185770 2.943426 43 H 4.395873 5.619480 6.097458 5.469532 4.169114 21 22 23 24 25 21 C 0.000000 22 C 1.376889 0.000000 23 C 3.776033 2.414289 0.000000 24 C 3.515907 2.218310 1.403377 0.000000 25 C 4.792820 3.598287 2.551262 1.467576 0.000000 26 C 6.004519 4.716277 3.012186 2.499843 1.397116 27 C 7.200759 5.971377 4.393566 3.765372 2.413291 28 C 7.394788 6.315457 5.203912 4.250643 2.783287 29 C 6.455934 5.537854 4.960059 3.745588 2.413845 30 C 5.093017 4.157459 3.788540 2.470764 1.398089 31 C 8.773390 7.728007 6.606561 5.678644 4.211313 32 H 6.502402 7.732449 9.809668 9.939313 11.272570 33 H 4.632805 5.290222 6.668663 7.265660 8.714555 34 H 3.879344 4.601119 6.241842 6.585385 7.953160 35 H 6.011040 7.080958 9.172821 8.917503 9.958868 36 H 1.080698 2.083243 4.442142 3.854615 4.912527 37 H 4.819384 3.473675 1.077456 2.232022 2.933330 38 H 6.183295 4.826892 2.704259 2.736152 2.159443 39 H 8.131683 6.856024 5.044626 4.638493 3.393247 40 H 6.937429 6.179161 5.902405 4.610791 3.394505 41 H 4.466440 3.771414 4.061197 2.659522 2.142553 42 H 2.684283 3.865173 6.051035 5.868875 7.063978 43 H 2.812591 3.525530 5.231377 5.431399 6.752923 26 27 28 29 30 26 C 0.000000 27 C 1.382350 0.000000 28 C 2.403215 1.397350 0.000000 29 C 2.786074 2.424181 1.398209 0.000000 30 C 2.413091 2.784958 2.402412 1.381219 0.000000 31 C 3.707869 2.444871 1.428026 2.446462 3.707635 32 H 12.423751 13.663313 13.857585 12.841445 11.519097 33 H 9.575583 10.926205 11.473032 10.772638 9.401852 34 H 8.950630 10.229718 10.609680 9.790352 8.448318 35 H 11.200823 12.230005 12.147686 11.017549 9.869956 36 H 6.234244 7.304762 7.293882 6.206957 4.910121 37 H 2.874419 4.204525 5.249612 5.290995 4.305374 38 H 1.080151 2.124152 3.375620 3.866133 3.399058 39 H 2.140986 1.079810 2.151357 3.401760 3.864751 40 H 3.866044 3.401531 2.151868 1.079990 2.141018 41 H 3.387581 3.864549 3.385327 2.139540 1.079667 42 H 8.257233 9.407407 9.522887 8.514015 7.229006 43 H 7.748720 9.003032 9.371357 8.572754 7.247739 31 32 33 34 35 31 C 0.000000 32 H 15.211492 0.000000 33 H 12.892635 4.154549 0.000000 34 H 11.994968 5.006688 3.572012 0.000000 35 H 13.357064 5.624032 7.020992 4.248727 0.000000 36 H 8.610235 6.653454 5.401581 4.512658 5.829332 37 H 6.579651 10.665959 7.291269 6.989592 10.099937 38 H 4.567011 12.442055 9.310840 8.858871 11.470708 39 H 2.665411 14.556803 11.648224 11.037311 13.192624 40 H 2.667046 13.166675 11.393314 10.308229 11.142019 41 H 4.583004 10.756107 8.961318 7.902029 9.012572 42 H 10.846074 4.579112 3.826649 4.525335 6.122463 43 H 10.747422 5.144722 2.779180 4.438349 7.173055 36 37 38 39 40 36 H 0.000000 37 H 5.516720 0.000000 38 H 6.584618 2.202200 0.000000 39 H 8.301468 4.644847 2.446293 0.000000 40 H 6.531788 6.312548 4.946069 4.292175 0.000000 41 H 4.105169 4.787512 4.288550 4.944355 2.472282 42 H 2.670968 7.019963 8.421017 10.333561 8.857658 43 H 3.371449 6.050796 7.694620 9.816328 9.110209 41 42 43 41 H 0.000000 42 H 6.499389 0.000000 43 H 6.743276 1.779728 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356986 0.0584194 0.0556165 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0692462939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0340537383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001535 -0.000736 0.000311 Rot= 1.000000 0.000011 -0.000003 -0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3337 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1116 474. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609096 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015336 -0.000021628 -0.000000986 2 9 0.000004392 0.000011032 0.000011148 3 9 0.000016276 0.000009615 0.000010173 4 8 -0.000011188 -0.000011544 0.000000241 5 1 0.000004241 0.000000735 0.000001724 6 7 -0.000022352 -0.000008745 0.000012976 7 7 -0.000016148 0.000006730 0.000001513 8 7 -0.000020263 0.000003998 -0.000000024 9 7 0.000000846 -0.000014858 -0.000013987 10 7 -0.000003175 -0.000000945 0.000005977 11 6 0.000023509 -0.000003678 0.000012614 12 6 0.000016032 -0.000006749 -0.000028947 13 6 -0.000002731 -0.000011728 -0.000004208 14 6 0.000051664 0.000019319 -0.000024182 15 6 -0.000012027 -0.000008874 0.000009670 16 6 -0.000006395 0.000008233 0.000000658 17 6 -0.000008573 -0.000021830 -0.000012952 18 6 0.000006474 0.000022417 0.000007019 19 6 0.000009636 -0.000008037 0.000006733 20 6 -0.000028725 0.000004436 -0.000025049 21 6 -0.000021411 0.000000286 0.000021778 22 6 -0.000019143 0.000036396 0.000009611 23 6 -0.000011261 0.000014289 0.000005895 24 6 0.000009442 -0.000010171 -0.000006901 25 6 0.000002471 -0.000008186 0.000004397 26 6 -0.000001177 0.000000412 -0.000003338 27 6 0.000001939 -0.000006398 0.000000766 28 6 -0.000005896 0.000004909 0.000011477 29 6 0.000002884 0.000000083 -0.000005585 30 6 0.000004736 0.000005500 0.000006777 31 6 0.000017466 -0.000002521 -0.000010272 32 1 -0.000003534 0.000000663 0.000002376 33 1 -0.000004312 0.000001767 -0.000002597 34 1 0.000003747 0.000003569 0.000001996 35 1 0.000000194 -0.000001793 0.000002974 36 1 0.000004119 -0.000004475 -0.000005357 37 1 0.000001344 -0.000000261 -0.000002446 38 1 -0.000002001 0.000001368 0.000001379 39 1 0.000001494 0.000000446 -0.000001336 40 1 0.000003661 -0.000001759 0.000001221 41 1 0.000002535 -0.000002038 0.000000466 42 1 -0.000002330 -0.000002534 -0.000002455 43 1 -0.000001795 0.000002550 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051664 RMS 0.000011538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022001 RMS 0.000005687 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.91D-08 DEPred=-5.76D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.56D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00148 0.00492 0.00652 0.01123 0.01247 Eigenvalues --- 0.01254 0.01526 0.01627 0.01725 0.01838 Eigenvalues --- 0.01849 0.01898 0.02065 0.02115 0.02118 Eigenvalues --- 0.02125 0.02138 0.02182 0.02192 0.02196 Eigenvalues --- 0.02224 0.02225 0.02246 0.02255 0.02258 Eigenvalues --- 0.02269 0.02278 0.02362 0.02403 0.02443 Eigenvalues --- 0.02498 0.02547 0.02573 0.03894 0.04395 Eigenvalues --- 0.05439 0.05552 0.06000 0.06501 0.07748 Eigenvalues --- 0.08256 0.08416 0.09213 0.12035 0.12746 Eigenvalues --- 0.15833 0.15915 0.15954 0.16000 0.16002 Eigenvalues --- 0.16005 0.16014 0.16029 0.16079 0.16159 Eigenvalues --- 0.16222 0.18032 0.19606 0.22026 0.22146 Eigenvalues --- 0.22995 0.23217 0.23417 0.23607 0.23779 Eigenvalues --- 0.23824 0.24100 0.24877 0.24968 0.25038 Eigenvalues --- 0.25144 0.25422 0.25710 0.25869 0.27176 Eigenvalues --- 0.27980 0.28994 0.32075 0.33620 0.34789 Eigenvalues --- 0.34889 0.35221 0.35480 0.35726 0.35809 Eigenvalues --- 0.35878 0.35930 0.35947 0.36049 0.36136 Eigenvalues --- 0.36315 0.36416 0.36710 0.37591 0.39923 Eigenvalues --- 0.41079 0.41442 0.42213 0.42786 0.42958 Eigenvalues --- 0.43618 0.45180 0.45640 0.46158 0.46472 Eigenvalues --- 0.47082 0.47241 0.47372 0.47873 0.49234 Eigenvalues --- 0.49830 0.50771 0.52313 0.52487 0.53992 Eigenvalues --- 0.54254 0.54772 0.55374 0.57077 0.58140 Eigenvalues --- 0.60653 0.67816 1.28999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.61452517D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30294 0.07152 -0.44249 0.06804 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060632 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33856 0.00002 -0.00003 0.00006 0.00004 3.33860 R2 3.16994 0.00000 0.00004 0.00001 0.00005 3.16999 R3 2.54899 -0.00001 0.00002 -0.00003 -0.00001 2.54898 R4 2.60200 0.00002 -0.00003 0.00003 0.00001 2.60201 R5 1.82364 -0.00001 0.00002 -0.00001 0.00001 1.82365 R6 2.66053 0.00001 -0.00007 0.00004 -0.00004 2.66049 R7 2.56484 0.00000 -0.00001 0.00001 -0.00000 2.56483 R8 2.49024 -0.00002 -0.00000 -0.00003 -0.00003 2.49020 R9 2.55378 -0.00001 0.00001 -0.00001 -0.00000 2.55378 R10 2.48890 -0.00000 0.00000 -0.00001 -0.00000 2.48890 R11 2.53982 0.00001 0.00001 0.00002 0.00003 2.53985 R12 2.71938 -0.00001 -0.00001 -0.00002 -0.00003 2.71935 R13 2.53301 -0.00002 0.00002 -0.00003 -0.00002 2.53299 R14 2.51929 -0.00000 -0.00000 -0.00001 -0.00001 2.51928 R15 2.19012 0.00001 -0.00000 0.00000 -0.00000 2.19012 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92205 -0.00002 0.00008 -0.00008 -0.00001 2.92204 R19 2.04703 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05594 -0.00000 0.00001 -0.00001 -0.00000 2.05594 R21 2.93983 0.00000 0.00006 -0.00001 0.00005 2.93988 R22 2.78203 0.00002 -0.00002 0.00004 0.00002 2.78206 R23 2.63452 -0.00001 -0.00000 0.00000 0.00000 2.63452 R24 2.62776 0.00001 -0.00003 0.00001 -0.00003 2.62774 R25 2.61315 -0.00000 -0.00000 -0.00000 -0.00000 2.61314 R26 2.03951 -0.00000 -0.00000 -0.00001 -0.00001 2.03950 R27 2.63033 0.00001 -0.00001 0.00002 0.00001 2.63034 R28 2.61638 -0.00001 -0.00001 -0.00001 -0.00002 2.61636 R29 2.05232 -0.00000 -0.00000 -0.00001 -0.00001 2.05231 R30 2.58109 -0.00002 0.00002 -0.00003 -0.00000 2.58109 R31 2.60194 -0.00000 0.00001 -0.00001 0.00000 2.60195 R32 2.04222 -0.00000 -0.00000 -0.00000 -0.00001 2.04222 R33 2.65200 -0.00001 0.00001 -0.00002 -0.00002 2.65198 R34 2.03610 -0.00000 -0.00000 -0.00000 -0.00001 2.03609 R35 2.77332 0.00000 0.00002 0.00000 0.00002 2.77333 R36 2.64017 -0.00000 0.00001 -0.00001 -0.00000 2.64017 R37 2.64200 0.00000 0.00001 0.00000 0.00001 2.64202 R38 2.61226 0.00000 -0.00001 0.00000 -0.00001 2.61225 R39 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R40 2.64061 0.00000 0.00000 0.00001 0.00001 2.64062 R41 2.04055 -0.00000 0.00000 -0.00000 0.00000 2.04055 R42 2.64223 0.00000 -0.00001 0.00000 -0.00000 2.64223 R43 2.69858 -0.00001 0.00000 -0.00001 -0.00001 2.69857 R44 2.61013 -0.00000 -0.00000 -0.00000 -0.00001 2.61012 R45 2.04089 -0.00000 0.00000 -0.00000 0.00000 2.04089 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55286 -0.00001 0.00001 -0.00003 -0.00001 1.55285 A2 1.90680 0.00000 0.00000 0.00001 0.00001 1.90681 A3 1.78885 -0.00000 0.00001 -0.00001 -0.00000 1.78885 A4 1.78508 -0.00001 0.00001 -0.00003 -0.00002 1.78505 A5 1.91585 0.00000 -0.00001 0.00002 0.00001 1.91586 A6 2.10709 -0.00001 0.00001 -0.00004 -0.00003 2.10706 A7 2.25344 0.00001 -0.00002 0.00005 0.00003 2.25347 A8 1.95721 0.00000 0.00000 -0.00000 0.00000 1.95721 A9 2.01038 0.00001 -0.00001 0.00003 0.00002 2.01040 A10 2.15087 -0.00000 0.00001 -0.00000 0.00001 2.15087 A11 2.12191 -0.00001 -0.00000 -0.00002 -0.00003 2.12189 A12 1.92449 0.00000 -0.00000 -0.00000 -0.00000 1.92449 A13 2.21960 -0.00000 -0.00001 0.00000 -0.00001 2.21959 A14 2.13908 -0.00000 0.00001 -0.00000 0.00001 2.13910 A15 1.93020 -0.00001 0.00002 -0.00002 -0.00000 1.93020 A16 1.87875 0.00000 0.00002 -0.00002 -0.00000 1.87875 A17 1.91739 0.00000 0.00000 0.00003 0.00003 1.91742 A18 1.92790 0.00000 -0.00004 -0.00001 -0.00005 1.92785 A19 1.88810 0.00000 -0.00003 0.00002 -0.00001 1.88809 A20 1.92177 -0.00000 0.00003 0.00000 0.00003 1.92180 A21 1.83145 -0.00001 -0.00000 0.00001 0.00000 1.83145 A22 1.95230 0.00001 -0.00005 0.00005 0.00001 1.95231 A23 1.95686 -0.00001 0.00009 -0.00005 0.00004 1.95690 A24 1.91900 0.00000 -0.00007 0.00004 -0.00003 1.91897 A25 1.94920 0.00002 -0.00011 0.00013 0.00002 1.94922 A26 1.85677 -0.00001 0.00013 -0.00017 -0.00004 1.85673 A27 2.09243 0.00000 -0.00009 0.00007 -0.00002 2.09241 A28 2.12500 0.00000 0.00003 -0.00006 -0.00003 2.12496 A29 2.06261 -0.00000 0.00006 -0.00001 0.00004 2.06265 A30 2.06546 0.00000 -0.00003 0.00001 -0.00003 2.06543 A31 2.13954 -0.00001 -0.00001 -0.00001 -0.00001 2.13953 A32 2.07663 0.00000 0.00004 -0.00000 0.00004 2.07666 A33 2.06180 0.00000 -0.00000 0.00002 0.00002 2.06182 A34 2.08886 0.00000 -0.00003 -0.00000 -0.00003 2.08883 A35 2.13160 -0.00000 0.00003 -0.00001 0.00001 2.13161 A36 2.08595 0.00000 -0.00003 0.00001 -0.00002 2.08593 A37 2.05564 -0.00000 0.00005 -0.00003 0.00002 2.05566 A38 2.14073 0.00000 -0.00002 0.00002 0.00000 2.14073 A39 2.05583 -0.00000 0.00004 -0.00001 0.00003 2.05586 A40 2.03504 -0.00000 0.00005 -0.00005 0.00001 2.03505 A41 2.08667 -0.00000 -0.00000 0.00002 0.00002 2.08669 A42 2.16054 0.00001 -0.00005 0.00002 -0.00003 2.16051 A43 2.22629 -0.00000 -0.00001 -0.00001 -0.00002 2.22627 A44 2.04288 -0.00001 0.00001 -0.00003 -0.00002 2.04286 A45 2.01398 0.00001 -0.00000 0.00005 0.00004 2.01402 A46 1.96822 -0.00000 -0.00000 0.00000 0.00000 1.96822 A47 2.19338 -0.00001 0.00001 -0.00004 -0.00003 2.19334 A48 2.12027 0.00001 -0.00001 0.00003 0.00003 2.12029 A49 1.95299 0.00000 -0.00002 0.00001 -0.00001 1.95298 A50 2.10047 -0.00000 -0.00001 -0.00001 -0.00002 2.10045 A51 2.22970 0.00000 0.00004 -0.00000 0.00003 2.22974 A52 1.99347 0.00000 0.00001 0.00001 0.00002 1.99349 A53 2.10116 -0.00000 -0.00002 -0.00001 -0.00003 2.10114 A54 2.18851 0.00000 0.00001 -0.00000 0.00000 2.18852 A55 2.12082 0.00001 0.00001 0.00002 0.00003 2.12085 A56 2.07883 -0.00000 -0.00000 -0.00001 -0.00001 2.07882 A57 2.08353 -0.00000 -0.00001 -0.00000 -0.00002 2.08351 A58 2.10334 0.00000 0.00001 0.00000 0.00001 2.10335 A59 2.10801 0.00000 0.00000 0.00000 0.00001 2.10801 A60 2.07183 -0.00000 -0.00001 -0.00000 -0.00002 2.07181 A61 2.08853 0.00000 0.00000 0.00001 0.00001 2.08853 A62 2.09992 -0.00000 0.00000 -0.00000 0.00000 2.09992 A63 2.09473 -0.00000 -0.00000 -0.00001 -0.00001 2.09473 A64 2.09892 -0.00000 -0.00001 -0.00001 -0.00002 2.09890 A65 2.09153 -0.00000 0.00001 -0.00000 0.00000 2.09154 A66 2.09273 0.00000 -0.00000 0.00001 0.00001 2.09275 A67 2.08771 0.00000 0.00001 0.00000 0.00001 2.08772 A68 2.09406 -0.00000 -0.00001 -0.00000 -0.00001 2.09405 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10434 0.00000 0.00000 0.00001 0.00001 2.10434 A71 2.07944 -0.00000 -0.00000 -0.00001 -0.00002 2.07942 A72 2.09941 0.00000 0.00000 0.00001 0.00001 2.09942 A73 3.14196 -0.00000 0.00001 -0.00003 -0.00003 3.14193 A74 3.14142 -0.00001 0.00014 -0.00024 -0.00010 3.14132 D1 -0.00590 0.00001 -0.00002 0.00016 0.00014 -0.00576 D2 3.08081 0.00000 -0.00002 0.00004 0.00002 3.08083 D3 0.00209 -0.00001 0.00004 -0.00016 -0.00012 0.00196 D4 3.13691 -0.00000 0.00010 -0.00003 0.00008 3.13699 D5 -2.84876 0.00000 -0.00063 -0.00001 -0.00063 -2.84939 D6 -0.76875 0.00000 -0.00073 0.00007 -0.00066 -0.76941 D7 1.31545 -0.00001 -0.00054 -0.00014 -0.00068 1.31476 D8 0.00336 -0.00001 -0.00000 -0.00014 -0.00014 0.00322 D9 3.13677 0.00000 0.00000 -0.00000 -0.00000 3.13677 D10 -0.01148 0.00001 -0.00003 0.00013 0.00010 -0.01137 D11 3.13329 0.00000 0.00002 0.00003 0.00005 3.13334 D12 -0.01280 -0.00000 -0.00005 -0.00000 -0.00005 -0.01284 D13 -3.04032 -0.00001 0.00012 -0.00021 -0.00009 -3.04041 D14 0.00583 0.00001 0.00003 0.00009 0.00012 0.00595 D15 -3.12773 -0.00000 0.00003 -0.00005 -0.00002 -3.12775 D16 0.01607 -0.00000 0.00005 -0.00009 -0.00004 0.01603 D17 -3.12852 0.00000 0.00001 0.00001 0.00002 -3.12850 D18 3.03123 0.00000 -0.00013 0.00013 0.00000 3.03123 D19 -0.11336 0.00000 -0.00018 0.00023 0.00006 -0.11330 D20 1.75899 0.00000 -0.00005 0.00011 0.00006 1.75905 D21 -0.34859 0.00000 -0.00002 0.00015 0.00013 -0.34846 D22 -2.44122 0.00000 -0.00007 0.00014 0.00007 -2.44115 D23 -1.24412 -0.00000 0.00015 -0.00014 0.00001 -1.24411 D24 2.93149 0.00000 0.00018 -0.00010 0.00008 2.93157 D25 0.83886 -0.00000 0.00013 -0.00011 0.00002 0.83888 D26 0.00820 -0.00000 -0.00000 -0.00011 -0.00012 0.00808 D27 -3.08111 0.00000 -0.00000 0.00000 0.00000 -3.08111 D28 -0.00669 -0.00000 0.00004 -0.00001 0.00002 -0.00667 D29 -3.13873 0.00000 -0.00001 0.00004 0.00002 -3.13871 D30 1.21145 0.00000 0.00005 0.00002 0.00007 1.21152 D31 -0.89076 0.00000 0.00014 -0.00007 0.00008 -0.89068 D32 -2.94774 0.00000 0.00009 0.00004 0.00013 -2.94761 D33 -2.99367 0.00000 0.00006 -0.00002 0.00004 -2.99364 D34 1.18730 -0.00000 0.00015 -0.00011 0.00004 1.18735 D35 -0.86968 0.00000 0.00010 -0.00000 0.00010 -0.86958 D36 -0.88912 0.00000 0.00005 -0.00001 0.00004 -0.88908 D37 -2.99133 -0.00000 0.00014 -0.00010 0.00004 -2.99129 D38 1.23487 0.00000 0.00009 0.00001 0.00010 1.23497 D39 -0.06920 -0.00000 -0.00003 0.00014 0.00010 -0.06910 D40 -3.12402 0.00000 0.00000 0.00022 0.00023 -3.12380 D41 1.95833 -0.00000 -0.00011 0.00020 0.00010 1.95843 D42 -1.09649 -0.00000 -0.00007 0.00029 0.00022 -1.09627 D43 -2.21143 0.00001 -0.00020 0.00028 0.00008 -2.21135 D44 1.01693 0.00001 -0.00016 0.00037 0.00020 1.01714 D45 0.10530 0.00000 0.00029 -0.00011 0.00018 0.10548 D46 -3.02669 0.00000 0.00022 0.00000 0.00022 -3.02647 D47 -1.94456 0.00000 0.00031 -0.00018 0.00013 -1.94443 D48 1.20663 0.00000 0.00024 -0.00007 0.00018 1.20680 D49 2.24466 -0.00000 0.00038 -0.00019 0.00018 2.24484 D50 -0.88734 -0.00000 0.00030 -0.00008 0.00023 -0.88711 D51 -3.08650 0.00000 0.00010 0.00006 0.00016 -3.08634 D52 -0.00560 0.00000 0.00011 -0.00003 0.00008 -0.00552 D53 -0.02860 0.00000 0.00007 -0.00003 0.00004 -0.02856 D54 3.05230 -0.00000 0.00007 -0.00012 -0.00005 3.05225 D55 0.04018 0.00000 -0.00023 0.00003 -0.00020 0.03998 D56 3.13497 -0.00000 -0.00021 -0.00008 -0.00029 3.13468 D57 -3.01607 0.00000 -0.00019 0.00011 -0.00008 -3.01615 D58 0.07872 -0.00000 -0.00017 0.00001 -0.00017 0.07855 D59 3.13603 0.00000 0.00005 0.00000 0.00005 3.13608 D60 -0.05212 0.00000 0.00008 0.00001 0.00009 -0.05203 D61 0.05289 0.00000 0.00004 0.00009 0.00013 0.05302 D62 -3.13526 0.00000 0.00007 0.00010 0.00017 -3.13509 D63 -3.10146 -0.00000 -0.00011 0.00005 -0.00006 -3.10152 D64 0.08371 -0.00000 -0.00014 0.00004 -0.00011 0.08361 D65 0.08739 0.00000 -0.00014 0.00004 -0.00010 0.08729 D66 -3.01062 0.00000 -0.00018 0.00003 -0.00015 -3.01077 D67 -0.03831 -0.00000 0.00005 -0.00006 -0.00002 -0.03833 D68 3.05748 -0.00000 0.00009 -0.00005 0.00003 3.05751 D69 3.04911 -0.00000 0.00013 -0.00007 0.00006 3.04917 D70 -0.04437 0.00000 0.00011 0.00004 0.00015 -0.04421 D71 0.08530 0.00001 -0.00001 0.00026 0.00026 0.08556 D72 -3.11563 0.00000 -0.00001 0.00013 0.00012 -3.11551 D73 -3.06575 0.00001 0.00007 0.00015 0.00022 -3.06554 D74 0.01650 0.00000 0.00006 0.00002 0.00008 0.01658 D75 0.00211 0.00001 -0.00005 0.00014 0.00009 0.00220 D76 3.13360 0.00000 -0.00000 0.00009 0.00009 3.13369 D77 -3.13209 -0.00000 -0.00012 -0.00001 -0.00013 -3.13222 D78 -0.00060 -0.00000 -0.00007 -0.00006 -0.00013 -0.00073 D79 -3.08075 -0.00001 -0.00098 -0.00018 -0.00117 -3.08192 D80 0.06166 -0.00001 -0.00096 -0.00017 -0.00113 0.06053 D81 0.07152 -0.00001 -0.00104 -0.00013 -0.00117 0.07036 D82 -3.06925 -0.00000 -0.00101 -0.00012 -0.00113 -3.07038 D83 -3.13853 0.00000 0.00000 0.00001 0.00001 -3.13852 D84 0.00817 -0.00000 -0.00007 -0.00000 -0.00007 0.00810 D85 0.00224 -0.00000 -0.00003 -0.00000 -0.00003 0.00221 D86 -3.13424 -0.00000 -0.00010 -0.00001 -0.00011 -3.13435 D87 3.13871 -0.00000 -0.00000 -0.00001 -0.00001 3.13870 D88 -0.00142 -0.00000 -0.00001 -0.00001 -0.00002 -0.00144 D89 -0.00208 0.00000 0.00002 0.00000 0.00003 -0.00206 D90 3.14098 0.00000 0.00001 -0.00000 0.00001 3.14099 D91 -0.00072 -0.00000 0.00001 -0.00000 0.00001 -0.00071 D92 -3.14085 -0.00000 -0.00001 -0.00000 -0.00002 -3.14086 D93 3.13587 0.00000 0.00008 0.00001 0.00009 3.13596 D94 -0.00426 0.00000 0.00006 0.00001 0.00006 -0.00419 D95 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00098 D96 3.14098 0.00000 -0.00001 0.00001 -0.00000 3.14098 D97 3.13915 0.00000 0.00003 0.00001 0.00003 3.13918 D98 -0.00207 0.00000 0.00001 0.00001 0.00002 -0.00205 D99 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00001 -0.00001 0.00000 -3.14083 D102 -0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00001 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14051 0.00000 0.00000 0.00000 0.00001 3.14052 D105 -3.14039 -0.00000 -0.00002 -0.00001 -0.00002 -3.14041 D106 -0.00028 -0.00000 -0.00000 -0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003522 0.000006 NO RMS Displacement 0.000606 0.000004 NO Predicted change in Energy=-3.138405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230479 5.343888 7.761650 2 9 0 -0.191644 7.366527 1.408386 3 9 0 2.991018 10.101108 4.850148 4 8 0 2.752658 5.899439 5.089261 5 1 0 1.809363 5.708883 5.017356 6 7 0 4.877793 6.222918 1.534955 7 7 0 4.822798 8.231010 2.565910 8 7 0 4.702916 7.229468 3.465260 9 7 0 1.899556 7.716859 8.766918 10 7 0 -0.128198 9.169111 15.927450 11 6 0 4.928656 7.575049 1.428729 12 6 0 4.726055 6.044354 2.831712 13 6 0 4.436012 7.513275 4.850535 14 6 0 2.939850 7.292325 5.172486 15 6 0 2.057195 8.057784 4.145231 16 6 0 1.277214 7.347290 3.233956 17 6 0 0.556493 8.058422 2.292130 18 6 0 0.540396 9.450042 2.268228 19 6 0 1.345884 10.156654 3.145031 20 6 0 2.095952 9.443508 4.036306 21 6 0 2.585294 7.821021 6.499946 22 6 0 2.229142 7.104972 7.620775 23 6 0 1.793044 5.502671 9.373294 24 6 0 1.659202 6.848125 9.749166 25 6 0 1.278641 7.323851 11.084332 26 6 0 1.090039 6.438714 12.148708 27 6 0 0.728086 6.909201 13.397110 28 6 0 0.550722 8.281139 13.594415 29 6 0 0.739045 9.175295 12.536112 30 6 0 1.100471 8.694814 11.292623 31 6 0 0.176094 8.771114 14.882367 32 1 0 5.053896 8.089323 0.490402 33 1 0 4.633131 5.107433 3.352464 34 1 0 1.258507 6.268678 3.201699 35 1 0 -0.144357 9.936591 1.579852 36 1 0 2.593846 8.895051 6.619468 37 1 0 1.643309 4.628686 9.985368 38 1 0 1.228135 5.375826 12.014844 39 1 0 0.583807 6.222314 14.217694 40 1 0 0.601078 10.234780 12.693714 41 1 0 1.247749 9.375481 10.467590 42 1 0 4.714626 8.543841 5.034158 43 1 0 5.021048 6.849170 5.483262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093779 0.000000 3 F 5.629068 5.427061 0.000000 4 O 2.779023 4.936608 4.215212 0.000000 5 H 2.800305 4.447075 4.551473 0.965032 0.000000 6 N 6.822953 5.198370 5.439741 4.153785 4.669754 7 N 6.484697 5.218412 3.474252 4.011110 4.631576 8 N 5.303520 5.310953 3.618677 2.865286 3.618539 9 N 2.598281 7.657926 4.713493 4.189983 4.254329 10 N 9.320729 14.630672 11.545768 11.681457 11.608509 11 C 7.236306 5.124585 4.673492 4.576257 5.107916 12 C 5.569814 5.287510 4.851978 3.001970 3.660145 13 C 4.247965 5.769326 2.963931 2.344171 3.191072 14 C 3.317135 4.896959 2.827681 1.407870 1.951757 15 C 4.524792 3.609076 2.354593 2.456280 2.517808 16 C 5.042058 2.343207 3.623909 2.777655 2.479532 17 C 6.331395 1.348863 4.079575 4.160323 3.810101 18 C 7.063608 2.369861 3.618805 5.045702 4.812925 19 C 6.727436 3.628323 2.370016 4.887016 4.847998 20 C 5.541043 4.056218 1.376924 3.755050 3.871952 21 C 2.802495 5.817382 2.843456 2.389669 2.694674 22 C 1.766710 6.672510 4.151345 2.852358 2.983802 23 C 1.677486 8.417404 6.560458 4.408086 4.360847 24 C 2.557208 8.559380 6.029595 4.879587 4.869338 25 C 3.983273 9.787108 7.036365 6.335815 6.300634 26 C 4.663210 10.856245 8.384260 7.272613 7.204600 27 C 6.038692 12.032645 9.399983 8.610393 8.534061 28 C 6.743158 12.242831 9.259024 9.102673 9.042490 29 C 6.300758 11.312122 8.062416 8.381018 8.348251 30 C 4.997339 10.056443 6.859834 7.001824 6.985506 31 C 8.165231 13.551983 10.504195 10.525689 10.457690 32 H 8.269228 5.374088 5.225909 5.589346 6.056963 33 H 5.026884 5.671102 5.465930 2.679537 3.332757 34 H 4.753222 2.554248 4.517356 2.435511 1.978237 35 H 8.058995 2.576211 4.533485 6.083358 5.788521 36 H 3.747983 6.103336 2.177800 3.367558 3.651554 37 H 2.408569 9.188440 7.624579 5.178545 5.086801 38 H 4.369826 10.884650 8.761787 7.110699 7.029481 39 H 6.720393 12.883669 10.420683 9.388102 9.295797 40 H 7.134496 11.671071 8.200684 9.014000 8.992785 41 H 4.953949 9.390257 5.926312 6.578301 6.592754 42 H 4.883636 6.213193 2.330185 3.293208 4.059288 43 H 3.904382 6.636598 3.885480 2.490547 3.439803 6 7 8 9 10 6 N 0.000000 7 N 2.257947 0.000000 8 N 2.183987 1.351402 0.000000 9 N 7.962602 6.874750 6.016972 0.000000 10 N 15.520435 14.280166 13.505853 7.582483 0.000000 11 C 1.357250 1.317070 2.077942 7.940061 15.437802 12 C 1.317759 2.204875 1.344029 6.783290 14.311751 13 C 3.585144 2.425749 1.439018 4.670451 12.094290 14 C 4.258037 3.349755 2.454989 3.765950 11.340393 15 C 4.258644 3.189487 2.854524 4.636924 12.034603 16 C 4.137026 3.714621 3.435523 5.580104 12.900349 17 C 4.755631 4.278563 4.388191 6.621431 13.697605 18 C 5.455734 4.462468 4.867279 6.861793 13.678461 19 C 5.526391 4.016517 4.465492 6.153435 12.904976 20 C 4.936354 3.326846 3.467611 5.039699 12.100473 21 C 5.697422 4.544354 3.747476 2.370706 9.902435 22 C 6.695564 5.791949 4.837702 1.340401 8.877982 23 C 8.454229 7.934968 6.808381 2.298187 7.751833 24 C 8.844404 7.969936 6.992646 1.333147 6.837614 25 C 10.264333 9.270787 8.353731 2.431131 5.370287 26 C 11.271441 10.439148 9.438243 3.704791 4.818512 27 C 12.585776 11.654558 10.702499 4.843896 3.499005 28 C 12.976532 11.827132 10.997568 5.044055 2.586983 29 C 12.119043 10.815435 10.088551 4.204836 3.500475 30 C 10.751303 9.498755 8.740278 2.823848 4.818320 31 C 14.378897 13.174926 12.378172 6.440536 1.158962 32 H 2.146060 2.093135 3.116459 8.865061 16.319390 33 H 2.146510 3.226667 2.126177 6.602866 14.046272 34 H 3.984891 4.118148 3.585601 5.786176 13.125556 35 H 6.246229 5.343589 5.863389 7.794787 14.368120 36 H 6.181341 4.673383 4.143836 2.545921 9.701709 37 H 9.187651 8.839358 7.657485 3.329729 7.685183 38 H 11.129494 10.505048 9.413048 4.059589 5.615793 39 H 13.389929 12.560573 11.558385 5.803088 3.480493 40 H 12.605682 11.153942 10.536667 4.842077 3.482032 41 H 10.144350 8.747990 8.097912 2.463365 5.634349 42 H 4.202110 2.490344 2.046743 4.747843 11.937660 43 H 4.000230 3.234150 2.078020 4.612916 11.873413 11 12 13 14 15 11 C 0.000000 12 C 2.086249 0.000000 13 C 3.457639 2.513463 0.000000 14 C 4.248647 3.197996 1.546276 0.000000 15 C 3.982174 3.591942 2.540219 1.555719 0.000000 16 C 4.079675 3.708631 3.552307 2.554463 1.394128 17 C 4.482736 4.661852 4.679026 3.816248 2.384552 18 C 4.845326 5.425492 5.059169 4.341409 2.786073 19 C 4.737787 5.332422 4.409658 3.854307 2.431382 20 C 4.279581 4.463489 3.140803 2.575006 1.390538 21 C 5.591877 4.603839 2.498083 1.472202 2.424794 22 C 6.771247 5.504054 3.565279 2.556233 3.607883 23 C 8.788795 7.189455 5.610985 4.707952 5.825033 24 C 8.969249 7.609389 5.670069 4.773194 5.746804 25 C 10.325520 9.034794 6.990357 6.140890 7.021105 26 C 11.443084 10.009122 8.100219 7.267608 8.222676 27 C 12.701586 11.329578 9.335821 8.525440 9.417166 28 C 12.948698 11.758927 9.598986 8.809913 9.571124 29 C 11.978630 10.948717 8.688956 7.912781 8.566984 30 C 10.639797 9.578977 7.349991 6.542658 7.239222 31 C 14.318443 13.166459 10.971177 10.203282 10.923986 32 H 1.077321 3.125878 4.441212 5.198683 4.726414 33 H 3.142805 1.075936 2.840977 3.309597 3.996061 34 H 4.280189 3.494438 3.790015 2.785457 2.174639 35 H 5.597784 6.359055 6.127773 5.423237 3.867547 36 H 5.842732 5.198065 2.903791 2.186826 2.666619 37 H 9.627597 7.917211 6.518171 5.651533 6.785072 38 H 11.427872 9.849481 8.135508 7.308953 8.355300 39 H 13.574434 12.117363 10.210277 9.408064 10.343807 40 H 12.357265 11.481907 9.144877 8.408137 8.940702 41 H 9.924296 9.027826 6.721915 5.936402 6.508744 42 H 3.739450 3.331416 1.083240 2.176064 2.844008 43 H 4.120033 2.786658 1.087955 2.150431 3.469222 16 17 18 19 20 16 C 0.000000 17 C 1.382817 0.000000 18 C 2.428393 1.391918 0.000000 19 C 2.811609 2.398573 1.384519 0.000000 20 C 2.389189 2.707498 2.354973 1.365852 0.000000 21 C 3.549956 4.677404 4.974209 4.271624 2.990224 22 C 4.495450 5.665799 6.082843 5.488642 4.281928 23 C 6.431187 7.629141 8.223917 7.787860 6.641188 24 C 6.545460 7.634669 7.999133 7.393182 6.289955 25 C 7.850411 8.852339 9.098866 8.429816 7.405107 26 C 8.962887 10.003012 10.343794 9.744472 8.709288 27 C 10.187402 11.165604 11.416790 10.771850 9.793794 28 C 10.427798 11.304480 11.386349 10.646101 9.751732 29 C 9.495332 10.306303 10.273479 9.461698 8.611610 30 C 8.172464 9.039346 9.073244 8.281332 7.362449 31 C 11.786655 12.616128 12.637648 11.876582 11.035171 32 H 4.726629 4.844978 5.038244 5.007021 4.812139 33 H 4.036482 5.143114 6.065007 6.028570 5.070154 34 H 1.079257 2.126811 3.392363 3.889371 3.387835 35 H 3.385469 2.127452 1.086038 2.172333 3.360995 36 H 3.948516 4.855575 4.843342 3.901380 2.687271 37 H 7.287414 8.492948 9.166031 8.799835 7.666728 38 H 8.999615 10.108342 10.586252 10.076893 8.997566 39 H 11.062952 12.066115 12.377797 11.775554 10.785330 40 H 9.913717 10.626922 10.455154 9.578006 8.821081 41 H 7.512649 8.309670 8.230154 7.364763 6.487333 42 H 4.060574 5.004440 5.088788 4.185497 2.943223 43 H 4.395884 5.619418 6.097312 5.469333 4.168987 21 22 23 24 25 21 C 0.000000 22 C 1.376891 0.000000 23 C 3.776047 2.414305 0.000000 24 C 3.515908 2.218299 1.403368 0.000000 25 C 4.792819 3.598275 2.551265 1.467585 0.000000 26 C 6.004587 4.716315 3.012194 2.499872 1.397116 27 C 7.200799 5.971393 4.393581 3.765395 2.413294 28 C 7.394774 6.315444 5.203951 4.250670 2.783305 29 C 6.455850 5.537794 4.960091 3.745594 2.413851 30 C 5.092933 4.157398 3.788569 2.470768 1.398095 31 C 8.773364 7.727985 6.606598 5.678666 4.211325 32 H 6.502353 7.732425 9.809673 9.939277 11.272526 33 H 4.632908 5.290350 6.668785 7.265815 8.714751 34 H 3.879248 4.601060 6.241881 6.585260 7.952968 35 H 6.011153 7.081266 9.173380 8.917912 9.959241 36 H 1.080694 2.083268 4.442193 3.854669 4.912580 37 H 4.819388 3.473686 1.077453 2.232029 2.933363 38 H 6.183442 4.826987 2.704256 2.736198 2.159445 39 H 8.131756 6.856060 5.044637 4.638519 3.393249 40 H 6.937299 6.179078 5.902443 4.610794 3.394513 41 H 4.466271 3.771299 4.061217 2.659502 2.142548 42 H 2.684224 3.865044 6.050823 5.868762 7.063920 43 H 2.812656 3.525498 5.231196 5.431386 6.752993 26 27 28 29 30 26 C 0.000000 27 C 1.382344 0.000000 28 C 2.403219 1.397355 0.000000 29 C 2.786064 2.424174 1.398208 0.000000 30 C 2.413084 2.784950 2.402415 1.381215 0.000000 31 C 3.707867 2.444873 1.428021 2.446465 3.707635 32 H 12.423878 13.663397 13.857507 12.841199 11.518861 33 H 9.575997 10.926603 11.473275 10.772688 9.401867 34 H 8.950210 10.229273 10.609406 9.790277 8.448323 35 H 11.200874 12.230038 12.147978 11.018149 9.870640 36 H 6.234382 7.304867 7.293910 6.206891 4.910055 37 H 2.874430 4.204565 5.249703 5.291091 4.305460 38 H 1.080149 2.124134 3.375615 3.866121 3.399055 39 H 2.140983 1.079810 2.151357 3.401753 3.864743 40 H 3.866036 3.401525 2.151862 1.079992 2.141016 41 H 3.387569 3.864540 3.385330 2.139541 1.079666 42 H 8.257482 9.407630 9.522873 8.513712 7.228644 43 H 7.749159 9.003450 9.371507 8.572578 7.247482 31 32 33 34 35 31 C 0.000000 32 H 15.211392 0.000000 33 H 12.892882 4.154529 0.000000 34 H 11.994658 5.007080 3.572017 0.000000 35 H 13.357318 5.623267 7.020493 4.248765 0.000000 36 H 8.610249 6.653307 5.401671 4.512440 5.829262 37 H 6.579744 10.665950 7.291341 6.989693 10.100609 38 H 4.566997 12.442358 9.311437 8.858309 11.470544 39 H 2.665409 14.556991 11.648743 11.036735 13.192465 40 H 2.667046 13.166298 11.393248 10.308275 11.142824 41 H 4.583008 10.755707 8.961142 7.902248 9.013584 42 H 10.846066 4.579018 3.826701 4.525376 6.122230 43 H 10.747587 5.144678 2.779286 4.438380 7.172879 36 37 38 39 40 36 H 0.000000 37 H 5.516763 0.000000 38 H 6.584846 2.202127 0.000000 39 H 8.301616 4.644866 2.446273 0.000000 40 H 6.531651 6.312660 4.946059 4.292168 0.000000 41 H 4.104977 4.787595 4.288545 4.944347 2.472288 42 H 2.671004 7.019680 8.421515 10.333949 8.857164 43 H 3.371632 6.050507 7.695355 9.816943 9.109836 41 42 43 41 H 0.000000 42 H 6.498696 0.000000 43 H 6.742667 1.779747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3357044 0.0584190 0.0556164 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0766438130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0414508935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001132 -0.000565 0.000287 Rot= 1.000000 0.000009 -0.000002 -0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2672 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1689 217. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609100 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002762 -0.000014022 0.000008072 2 9 0.000003571 0.000006171 0.000007475 3 9 0.000010995 0.000010869 0.000006827 4 8 -0.000015038 -0.000020157 0.000001454 5 1 0.000008360 0.000001885 -0.000003536 6 7 -0.000002371 -0.000005578 0.000001476 7 7 -0.000001716 -0.000006773 -0.000001370 8 7 -0.000015620 -0.000005989 -0.000002484 9 7 0.000000809 -0.000013471 -0.000022649 10 7 0.000000149 0.000000670 0.000007270 11 6 0.000003282 0.000007759 -0.000001334 12 6 0.000003988 0.000002601 -0.000009018 13 6 -0.000011296 -0.000011539 0.000004893 14 6 0.000042413 0.000036854 -0.000018075 15 6 -0.000003057 -0.000025045 0.000015844 16 6 -0.000003674 0.000016860 -0.000000038 17 6 -0.000009019 -0.000015264 -0.000016555 18 6 0.000009115 0.000014640 0.000009146 19 6 0.000010422 -0.000001411 0.000013587 20 6 -0.000027906 0.000010693 -0.000028665 21 6 -0.000017305 -0.000006128 0.000009563 22 6 -0.000006821 0.000030257 0.000012161 23 6 0.000005136 0.000012820 -0.000005364 24 6 -0.000003174 -0.000012037 0.000009227 25 6 0.000001793 -0.000002380 0.000003661 26 6 0.000000875 -0.000003231 -0.000008503 27 6 0.000000007 -0.000000829 0.000007420 28 6 -0.000000974 -0.000000013 0.000006465 29 6 0.000002055 0.000004883 -0.000001525 30 6 0.000005861 -0.000000896 0.000002520 31 6 0.000010045 -0.000004509 -0.000009842 32 1 -0.000002693 -0.000000441 -0.000000150 33 1 -0.000005027 0.000002198 -0.000000023 34 1 0.000000818 0.000000754 0.000005936 35 1 -0.000003616 -0.000002029 0.000002805 36 1 0.000002905 -0.000002766 -0.000002438 37 1 0.000001192 -0.000001833 -0.000001867 38 1 -0.000001904 0.000001648 0.000001556 39 1 0.000001747 0.000000057 -0.000001888 40 1 0.000003951 -0.000002529 0.000000536 41 1 0.000001908 -0.000000705 0.000001244 42 1 0.000003165 -0.000005309 -0.000002369 43 1 -0.000000590 0.000003265 -0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042413 RMS 0.000010168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019367 RMS 0.000004962 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.66D-08 DEPred=-3.14D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.79D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00124 0.00471 0.00637 0.01119 0.01250 Eigenvalues --- 0.01296 0.01534 0.01612 0.01668 0.01838 Eigenvalues --- 0.01850 0.01898 0.02065 0.02077 0.02118 Eigenvalues --- 0.02124 0.02168 0.02182 0.02189 0.02223 Eigenvalues --- 0.02225 0.02227 0.02251 0.02256 0.02259 Eigenvalues --- 0.02281 0.02320 0.02359 0.02446 0.02473 Eigenvalues --- 0.02543 0.02549 0.02575 0.03850 0.05058 Eigenvalues --- 0.05462 0.05584 0.06137 0.06317 0.07636 Eigenvalues --- 0.08014 0.08350 0.09353 0.12063 0.12792 Eigenvalues --- 0.15829 0.15893 0.15967 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16030 0.16082 0.16136 Eigenvalues --- 0.16229 0.17630 0.19818 0.22032 0.22109 Eigenvalues --- 0.22998 0.23136 0.23587 0.23750 0.23808 Eigenvalues --- 0.24024 0.24405 0.24811 0.24994 0.25031 Eigenvalues --- 0.25141 0.25273 0.25775 0.25879 0.26821 Eigenvalues --- 0.28099 0.28642 0.32612 0.33775 0.34870 Eigenvalues --- 0.35154 0.35205 0.35494 0.35747 0.35812 Eigenvalues --- 0.35879 0.35947 0.35997 0.36062 0.36128 Eigenvalues --- 0.36320 0.36421 0.36774 0.37354 0.40284 Eigenvalues --- 0.41033 0.41352 0.42227 0.42957 0.43229 Eigenvalues --- 0.43899 0.45231 0.45586 0.46188 0.46504 Eigenvalues --- 0.47208 0.47281 0.47447 0.48053 0.49397 Eigenvalues --- 0.50267 0.50756 0.52405 0.52486 0.54057 Eigenvalues --- 0.54345 0.54532 0.55845 0.56693 0.57618 Eigenvalues --- 0.61235 0.69446 1.29042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.73233225D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68595 -0.44509 -0.24086 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071109 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33860 0.00001 0.00002 0.00004 0.00005 3.33865 R2 3.16999 -0.00001 0.00005 -0.00002 0.00003 3.17002 R3 2.54898 -0.00001 -0.00000 -0.00002 -0.00002 2.54896 R4 2.60201 0.00002 -0.00000 0.00003 0.00003 2.60204 R5 1.82365 -0.00001 0.00001 -0.00001 0.00000 1.82365 R6 2.66049 0.00002 -0.00005 0.00006 0.00000 2.66049 R7 2.56483 0.00000 -0.00001 0.00001 -0.00000 2.56483 R8 2.49020 -0.00000 -0.00003 0.00000 -0.00003 2.49018 R9 2.55378 -0.00000 -0.00000 -0.00000 -0.00001 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00000 2.48890 R11 2.53985 -0.00000 0.00003 -0.00000 0.00002 2.53987 R12 2.71935 0.00001 -0.00003 0.00002 -0.00001 2.71934 R13 2.53299 -0.00002 -0.00001 -0.00002 -0.00003 2.53296 R14 2.51928 0.00001 -0.00001 0.00001 0.00000 2.51929 R15 2.19012 0.00001 -0.00000 0.00000 0.00000 2.19012 R16 2.03584 -0.00000 -0.00000 -0.00000 -0.00000 2.03584 R17 2.03323 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92204 -0.00002 0.00002 -0.00005 -0.00003 2.92201 R19 2.04703 -0.00000 -0.00000 -0.00000 -0.00001 2.04702 R20 2.05594 -0.00000 0.00000 -0.00001 -0.00000 2.05593 R21 2.93988 -0.00000 0.00007 -0.00003 0.00003 2.93992 R22 2.78206 0.00001 0.00001 0.00002 0.00003 2.78209 R23 2.63452 -0.00001 -0.00000 -0.00001 -0.00001 2.63451 R24 2.62774 0.00002 -0.00003 0.00003 0.00000 2.62774 R25 2.61314 -0.00000 -0.00000 -0.00000 -0.00001 2.61314 R26 2.03950 0.00000 -0.00001 0.00001 -0.00000 2.03950 R27 2.63034 0.00001 0.00001 0.00001 0.00002 2.63037 R28 2.61636 -0.00000 -0.00002 0.00000 -0.00001 2.61635 R29 2.05231 -0.00000 -0.00001 0.00000 -0.00001 2.05231 R30 2.58109 -0.00002 0.00001 -0.00003 -0.00002 2.58107 R31 2.60195 0.00000 0.00001 -0.00000 0.00000 2.60195 R32 2.04222 -0.00000 -0.00001 0.00000 -0.00001 2.04221 R33 2.65198 -0.00001 -0.00001 -0.00001 -0.00002 2.65196 R34 2.03609 0.00000 -0.00001 0.00000 -0.00000 2.03609 R35 2.77333 0.00000 0.00002 0.00000 0.00002 2.77336 R36 2.64017 -0.00000 0.00000 -0.00000 -0.00000 2.64017 R37 2.64202 0.00000 0.00001 0.00000 0.00002 2.64203 R38 2.61225 0.00000 -0.00001 0.00000 -0.00001 2.61224 R39 2.04119 -0.00000 -0.00000 -0.00000 -0.00001 2.04118 R40 2.64062 0.00000 0.00001 -0.00000 0.00001 2.64063 R41 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 -0.00000 0.00001 0.00000 2.64223 R43 2.69857 -0.00001 -0.00001 -0.00001 -0.00001 2.69855 R44 2.61012 -0.00000 -0.00001 -0.00000 -0.00001 2.61011 R45 2.04089 -0.00000 0.00000 -0.00000 0.00000 2.04089 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 -0.00001 -0.00001 -0.00001 1.55284 A2 1.90681 0.00000 0.00001 0.00001 0.00002 1.90683 A3 1.78885 -0.00000 0.00000 -0.00001 -0.00001 1.78884 A4 1.78505 0.00000 -0.00002 0.00001 -0.00001 1.78505 A5 1.91586 -0.00000 0.00001 -0.00001 -0.00001 1.91585 A6 2.10706 -0.00000 -0.00002 -0.00000 -0.00002 2.10704 A7 2.25347 0.00001 0.00001 0.00004 0.00005 2.25352 A8 1.95721 0.00001 -0.00000 0.00002 0.00002 1.95723 A9 2.01040 -0.00000 0.00002 -0.00000 0.00001 2.01041 A10 2.15087 0.00000 0.00001 -0.00000 0.00000 2.15088 A11 2.12189 0.00000 -0.00002 0.00001 -0.00002 2.12187 A12 1.92449 0.00000 -0.00001 0.00002 0.00001 1.92450 A13 2.21959 0.00000 -0.00001 0.00001 -0.00000 2.21959 A14 2.13910 -0.00000 0.00002 -0.00002 -0.00001 2.13909 A15 1.93020 -0.00000 0.00001 -0.00000 0.00001 1.93021 A16 1.87875 -0.00000 0.00001 -0.00001 -0.00001 1.87874 A17 1.91742 0.00000 0.00002 -0.00000 0.00002 1.91744 A18 1.92785 0.00000 -0.00005 0.00003 -0.00002 1.92783 A19 1.88809 0.00000 -0.00002 0.00001 -0.00001 1.88808 A20 1.92180 -0.00000 0.00004 -0.00003 0.00001 1.92181 A21 1.83145 -0.00001 -0.00001 -0.00002 -0.00002 1.83143 A22 1.95231 0.00000 -0.00001 -0.00002 -0.00003 1.95228 A23 1.95690 -0.00000 0.00006 -0.00005 0.00001 1.95690 A24 1.91897 0.00001 -0.00004 0.00007 0.00003 1.91901 A25 1.94922 0.00002 -0.00002 0.00010 0.00009 1.94930 A26 1.85673 -0.00001 0.00002 -0.00009 -0.00007 1.85666 A27 2.09241 -0.00001 -0.00005 0.00001 -0.00003 2.09238 A28 2.12496 0.00001 -0.00001 0.00002 0.00001 2.12498 A29 2.06265 -0.00001 0.00005 -0.00003 0.00002 2.06266 A30 2.06543 0.00001 -0.00003 0.00002 -0.00000 2.06543 A31 2.13953 -0.00001 -0.00001 -0.00003 -0.00004 2.13948 A32 2.07666 0.00000 0.00004 0.00000 0.00004 2.07671 A33 2.06182 0.00000 0.00001 0.00000 0.00001 2.06183 A34 2.08883 0.00001 -0.00003 0.00002 -0.00001 2.08882 A35 2.13161 -0.00001 0.00002 -0.00002 -0.00000 2.13161 A36 2.08593 0.00000 -0.00002 0.00002 -0.00001 2.08593 A37 2.05566 -0.00001 0.00003 -0.00004 -0.00000 2.05565 A38 2.14073 0.00000 -0.00001 0.00001 0.00001 2.14074 A39 2.05586 -0.00000 0.00004 -0.00002 0.00002 2.05588 A40 2.03505 0.00000 0.00003 -0.00001 0.00002 2.03506 A41 2.08669 -0.00001 0.00001 -0.00002 -0.00001 2.08668 A42 2.16051 0.00001 -0.00004 0.00003 -0.00001 2.16050 A43 2.22627 0.00001 -0.00002 0.00001 -0.00001 2.22626 A44 2.04286 -0.00001 -0.00001 -0.00002 -0.00003 2.04283 A45 2.01402 -0.00000 0.00003 0.00000 0.00003 2.01406 A46 1.96822 -0.00001 0.00000 -0.00001 -0.00001 1.96821 A47 2.19334 -0.00000 -0.00002 -0.00001 -0.00003 2.19331 A48 2.12029 0.00001 0.00002 0.00002 0.00004 2.12033 A49 1.95298 0.00000 -0.00002 0.00002 0.00000 1.95298 A50 2.10045 -0.00000 -0.00002 -0.00001 -0.00004 2.10042 A51 2.22974 0.00000 0.00004 -0.00001 0.00003 2.22977 A52 1.99349 -0.00001 0.00002 -0.00002 0.00000 1.99349 A53 2.10114 0.00000 -0.00003 0.00001 -0.00002 2.10112 A54 2.18852 0.00000 0.00001 0.00001 0.00002 2.18853 A55 2.12085 0.00000 0.00003 -0.00000 0.00003 2.12088 A56 2.07882 -0.00000 -0.00001 -0.00000 -0.00001 2.07881 A57 2.08351 -0.00000 -0.00002 0.00000 -0.00002 2.08350 A58 2.10335 -0.00000 0.00001 -0.00000 0.00001 2.10336 A59 2.10801 0.00000 0.00001 0.00001 0.00002 2.10803 A60 2.07181 -0.00000 -0.00002 -0.00001 -0.00002 2.07178 A61 2.08853 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A63 2.09473 0.00000 -0.00001 0.00000 -0.00000 2.09472 A64 2.09890 -0.00000 -0.00001 0.00000 -0.00001 2.09889 A65 2.09154 -0.00000 0.00001 -0.00001 -0.00000 2.09153 A66 2.09275 0.00000 0.00001 0.00000 0.00001 2.09276 A67 2.08772 -0.00000 0.00001 -0.00001 0.00000 2.08772 A68 2.09405 0.00000 -0.00001 0.00001 -0.00000 2.09404 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10434 0.00000 0.00001 0.00000 0.00001 2.10435 A71 2.07942 -0.00000 -0.00001 0.00000 -0.00001 2.07941 A72 2.09942 -0.00000 0.00001 -0.00000 0.00000 2.09942 A73 3.14193 -0.00000 -0.00002 -0.00002 -0.00004 3.14189 A74 3.14132 -0.00000 -0.00008 0.00001 -0.00007 3.14125 D1 -0.00576 -0.00000 0.00006 -0.00007 -0.00001 -0.00577 D2 3.08083 -0.00000 -0.00002 -0.00006 -0.00008 3.08075 D3 0.00196 0.00000 -0.00004 0.00007 0.00003 0.00199 D4 3.13699 0.00000 0.00011 0.00003 0.00014 3.13712 D5 -2.84939 0.00001 -0.00071 0.00027 -0.00044 -2.84983 D6 -0.76941 0.00001 -0.00077 0.00034 -0.00043 -0.76984 D7 1.31476 -0.00001 -0.00072 0.00019 -0.00053 1.31423 D8 0.00322 -0.00000 -0.00005 0.00003 -0.00002 0.00320 D9 3.13677 0.00000 -0.00001 0.00003 0.00002 3.13679 D10 -0.01137 0.00000 0.00004 -0.00002 0.00002 -0.01136 D11 3.13334 -0.00000 0.00002 -0.00002 0.00001 3.13334 D12 -0.01284 -0.00000 -0.00002 0.00001 -0.00001 -0.01285 D13 -3.04041 -0.00000 0.00000 -0.00014 -0.00014 -3.04056 D14 0.00595 0.00000 0.00005 -0.00003 0.00002 0.00597 D15 -3.12775 -0.00000 -0.00000 -0.00003 -0.00003 -3.12777 D16 0.01603 0.00000 -0.00001 0.00000 -0.00001 0.01603 D17 -3.12850 0.00000 -0.00000 0.00000 0.00000 -3.12850 D18 3.03123 0.00000 -0.00004 0.00018 0.00014 3.03137 D19 -0.11330 0.00000 -0.00003 0.00018 0.00015 -0.11315 D20 1.75905 0.00000 0.00004 0.00011 0.00015 1.75920 D21 -0.34846 0.00000 0.00009 0.00008 0.00018 -0.34828 D22 -2.44115 0.00000 0.00003 0.00012 0.00016 -2.44099 D23 -1.24411 -0.00000 0.00007 -0.00008 -0.00001 -1.24411 D24 2.93157 -0.00000 0.00012 -0.00011 0.00002 2.93159 D25 0.83888 -0.00000 0.00006 -0.00006 -0.00000 0.83888 D26 0.00808 0.00000 -0.00007 0.00005 -0.00001 0.00807 D27 -3.08111 0.00000 0.00001 0.00004 0.00006 -3.08106 D28 -0.00667 0.00000 0.00004 0.00000 0.00004 -0.00663 D29 -3.13871 -0.00000 0.00001 -0.00002 -0.00001 -3.13872 D30 1.21152 -0.00000 0.00003 -0.00000 0.00003 1.21155 D31 -0.89068 -0.00000 0.00007 -0.00001 0.00006 -0.89062 D32 -2.94761 0.00000 0.00009 -0.00001 0.00007 -2.94754 D33 -2.99364 -0.00000 0.00001 -0.00000 0.00001 -2.99362 D34 1.18735 -0.00000 0.00005 -0.00001 0.00004 1.18739 D35 -0.86958 0.00000 0.00007 -0.00001 0.00005 -0.86953 D36 -0.88908 -0.00000 0.00001 -0.00001 0.00001 -0.88908 D37 -2.99129 -0.00000 0.00005 -0.00002 0.00003 -2.99125 D38 1.23497 0.00000 0.00007 -0.00002 0.00005 1.23502 D39 -0.06910 -0.00000 0.00005 -0.00001 0.00004 -0.06906 D40 -3.12380 -0.00000 0.00015 -0.00006 0.00009 -3.12371 D41 1.95843 -0.00001 0.00001 0.00001 0.00002 1.95844 D42 -1.09627 -0.00001 0.00011 -0.00005 0.00006 -1.09621 D43 -2.21135 0.00001 -0.00003 0.00012 0.00010 -2.21125 D44 1.01714 0.00001 0.00007 0.00007 0.00014 1.01728 D45 0.10548 0.00000 0.00022 -0.00007 0.00015 0.10563 D46 -3.02647 0.00000 0.00024 -0.00004 0.00020 -3.02627 D47 -1.94443 0.00000 0.00021 -0.00009 0.00012 -1.94431 D48 1.20680 0.00000 0.00022 -0.00005 0.00017 1.20697 D49 2.24484 -0.00001 0.00026 -0.00018 0.00008 2.24492 D50 -0.88711 -0.00001 0.00027 -0.00014 0.00012 -0.88698 D51 -3.08634 -0.00000 0.00015 -0.00004 0.00011 -3.08622 D52 -0.00552 0.00000 0.00009 -0.00003 0.00007 -0.00545 D53 -0.02856 0.00000 0.00006 0.00001 0.00007 -0.02849 D54 3.05225 0.00000 -0.00001 0.00003 0.00002 3.05228 D55 0.03998 0.00000 -0.00023 0.00009 -0.00014 0.03984 D56 3.13468 0.00000 -0.00029 0.00012 -0.00018 3.13450 D57 -3.01615 0.00000 -0.00013 0.00003 -0.00009 -3.01624 D58 0.07855 0.00000 -0.00019 0.00006 -0.00013 0.07842 D59 3.13608 0.00000 0.00004 0.00004 0.00008 3.13616 D60 -0.05203 -0.00000 0.00010 -0.00008 0.00002 -0.05201 D61 0.05302 0.00000 0.00010 0.00002 0.00013 0.05315 D62 -3.13509 -0.00000 0.00016 -0.00009 0.00006 -3.13502 D63 -3.10152 -0.00000 -0.00007 -0.00004 -0.00012 -3.10164 D64 0.08361 0.00000 -0.00013 0.00005 -0.00008 0.08353 D65 0.08729 0.00000 -0.00013 0.00008 -0.00005 0.08724 D66 -3.01077 0.00000 -0.00018 0.00017 -0.00001 -3.01078 D67 -0.03833 -0.00000 0.00000 -0.00001 -0.00000 -0.03833 D68 3.05751 -0.00000 0.00006 -0.00010 -0.00004 3.05747 D69 3.04917 -0.00000 0.00010 -0.00004 0.00006 3.04923 D70 -0.04421 -0.00000 0.00016 -0.00006 0.00010 -0.04412 D71 0.08556 0.00000 0.00018 0.00005 0.00023 0.08580 D72 -3.11551 0.00000 0.00010 0.00006 0.00015 -3.11535 D73 -3.06554 0.00000 0.00017 0.00001 0.00018 -3.06535 D74 0.01658 0.00000 0.00008 0.00002 0.00011 0.01669 D75 0.00220 -0.00000 0.00001 -0.00006 -0.00004 0.00215 D76 3.13369 -0.00000 0.00004 -0.00003 0.00001 3.13370 D77 -3.13222 -0.00000 -0.00015 -0.00002 -0.00016 -3.13239 D78 -0.00073 -0.00000 -0.00012 0.00001 -0.00011 -0.00084 D79 -3.08192 -0.00001 -0.00122 -0.00016 -0.00138 -3.08330 D80 0.06053 -0.00000 -0.00119 -0.00015 -0.00134 0.05919 D81 0.07036 -0.00001 -0.00126 -0.00018 -0.00144 0.06892 D82 -3.07038 -0.00001 -0.00122 -0.00018 -0.00140 -3.07177 D83 -3.13852 0.00000 0.00001 0.00000 0.00001 -3.13851 D84 0.00810 -0.00000 -0.00008 -0.00001 -0.00009 0.00801 D85 0.00221 -0.00000 -0.00003 -0.00000 -0.00003 0.00218 D86 -3.13435 -0.00000 -0.00012 -0.00002 -0.00013 -3.13448 D87 3.13870 -0.00000 -0.00001 -0.00000 -0.00001 3.13869 D88 -0.00144 -0.00000 -0.00002 -0.00000 -0.00002 -0.00147 D89 -0.00206 0.00000 0.00003 0.00000 0.00003 -0.00202 D90 3.14099 0.00000 0.00001 0.00001 0.00002 3.14101 D91 -0.00071 -0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14086 -0.00000 -0.00002 -0.00001 -0.00002 -3.14088 D93 3.13596 0.00000 0.00010 0.00001 0.00011 3.13607 D94 -0.00419 0.00000 0.00007 0.00001 0.00008 -0.00412 D95 -0.00098 0.00000 0.00001 0.00000 0.00001 -0.00097 D96 3.14098 0.00000 -0.00000 -0.00000 -0.00001 3.14098 D97 3.13918 0.00000 0.00004 0.00001 0.00004 3.13922 D98 -0.00205 0.00000 0.00002 0.00000 0.00003 -0.00202 D99 0.00113 -0.00000 -0.00001 0.00000 -0.00001 0.00112 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D101 -3.14083 -0.00000 0.00000 0.00000 0.00001 -3.14082 D102 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 D103 0.00040 -0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14052 -0.00000 0.00001 -0.00000 0.00000 3.14052 D105 -3.14041 -0.00000 -0.00002 -0.00000 -0.00002 -3.14044 D106 -0.00029 -0.00000 -0.00001 -0.00000 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004358 0.000006 NO RMS Displacement 0.000711 0.000004 NO Predicted change in Energy=-2.301026D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231405 5.343906 7.761863 2 9 0 -0.191980 7.366097 1.408732 3 9 0 2.990780 10.101192 4.850031 4 8 0 2.752825 5.899459 5.089282 5 1 0 1.809516 5.708793 5.017852 6 7 0 4.877791 6.223191 1.534752 7 7 0 4.822753 8.231224 2.565834 8 7 0 4.702828 7.229629 3.465113 9 7 0 1.899526 7.716837 8.766918 10 7 0 -0.128757 9.169126 15.927286 11 6 0 4.928674 7.575328 1.428622 12 6 0 4.725999 6.044549 2.831477 13 6 0 4.436025 7.513391 4.850410 14 6 0 2.939916 7.292363 5.172488 15 6 0 2.057078 8.057722 4.145289 16 6 0 1.277059 7.347095 3.234156 17 6 0 0.556274 8.058092 2.292282 18 6 0 0.540173 9.449721 2.268192 19 6 0 1.345672 10.156443 3.144883 20 6 0 2.095752 9.443441 4.036247 21 6 0 2.585308 7.821069 6.499950 22 6 0 2.229359 7.105005 7.620835 23 6 0 1.793913 5.502672 9.373511 24 6 0 1.659501 6.848098 9.749245 25 6 0 1.278760 7.323823 11.084371 26 6 0 1.088888 6.438613 12.148460 27 6 0 0.726780 6.909123 13.396804 28 6 0 0.550519 8.281172 13.594355 29 6 0 0.740092 9.175404 12.536338 30 6 0 1.101662 8.694896 11.292907 31 6 0 0.175729 8.771161 14.882246 32 1 0 5.053936 8.089671 0.490338 33 1 0 4.633049 5.107596 3.352162 34 1 0 1.258430 6.268479 3.202051 35 1 0 -0.144617 9.936170 1.579785 36 1 0 2.593606 8.895109 6.619366 37 1 0 1.644662 4.628667 9.985672 38 1 0 1.226012 5.375627 12.014411 39 1 0 0.581500 6.222166 14.217153 40 1 0 0.602979 10.234973 12.694123 41 1 0 1.249901 9.375622 10.468097 42 1 0 4.714579 8.543971 5.034020 43 1 0 5.021143 6.849318 5.483091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093964 0.000000 3 F 5.629137 5.427085 0.000000 4 O 2.779067 4.936532 4.215261 0.000000 5 H 2.800130 4.447291 4.551562 0.965032 0.000000 6 N 6.823007 5.198528 5.439741 4.153910 4.670215 7 N 6.484630 5.218705 3.474257 4.011174 4.631917 8 N 5.303390 5.310976 3.618699 2.865272 3.618728 9 N 2.598284 7.657697 4.713595 4.189987 4.253920 10 N 9.320772 14.630220 11.545814 11.681463 11.608038 11 C 7.236328 5.124965 4.673485 4.576383 5.108392 12 C 5.569794 5.287458 4.851999 3.002024 3.660443 13 C 4.247773 5.769339 2.964025 2.344141 3.191106 14 C 3.317128 4.896945 2.827735 1.407873 1.951770 15 C 4.524909 3.609065 2.354619 2.456275 2.517960 16 C 5.042190 2.343205 3.623941 2.777594 2.479741 17 C 6.331602 1.348853 4.079603 4.160257 3.810322 18 C 7.063881 2.369854 3.618810 5.045665 4.813150 19 C 6.727670 3.628309 2.370014 4.886991 4.848171 20 C 5.541192 4.056219 1.376938 3.755054 3.872089 21 C 2.802501 5.817287 2.843519 2.389693 2.694472 22 C 1.766738 6.672427 4.151416 2.852389 2.983487 23 C 1.677502 8.417472 6.560545 4.408126 4.360561 24 C 2.557215 8.559233 6.029694 4.879603 4.868942 25 C 3.983298 9.786872 7.036461 6.335833 6.300213 26 C 4.663256 10.855533 8.384434 7.272645 7.203992 27 C 6.038738 12.031908 9.400123 8.610412 8.533460 28 C 6.743209 12.242471 9.259079 9.102691 9.042047 29 C 6.300793 11.312204 8.062381 8.381023 8.347975 30 C 4.997371 10.056646 6.859816 7.001841 6.985283 31 C 8.165276 13.551569 10.504229 10.525695 10.457228 32 H 8.269280 5.374629 5.225874 5.589492 6.057493 33 H 5.026848 5.670859 5.465955 2.679528 3.332911 34 H 4.753252 2.554300 4.517363 2.435371 1.978403 35 H 8.059309 2.576194 4.533482 6.083319 5.788753 36 H 3.748004 6.103121 2.177827 3.367555 3.651336 37 H 2.408560 9.188617 7.624655 5.178569 5.086559 38 H 4.369895 10.883617 8.762061 7.110765 7.028749 39 H 6.720438 12.882644 10.420866 9.388122 9.295091 40 H 7.134528 11.671439 8.200565 9.013997 8.992618 41 H 4.953966 9.390916 5.926193 6.578308 6.592720 42 H 4.883411 6.213246 2.330294 3.293171 4.059296 43 H 3.904063 6.636574 3.885592 2.490499 3.439737 6 7 8 9 10 6 N 0.000000 7 N 2.257954 0.000000 8 N 2.183992 1.351399 0.000000 9 N 7.962742 6.874830 6.017060 0.000000 10 N 15.520602 14.280249 13.505984 7.582477 0.000000 11 C 1.357250 1.317069 2.077934 7.940173 15.437910 12 C 1.317744 2.204876 1.344040 6.783432 14.311948 13 C 3.585159 2.425723 1.439011 4.670572 12.094456 14 C 4.258123 3.349803 2.454979 3.765968 11.340401 15 C 4.258736 3.189631 2.854535 4.636860 12.034473 16 C 4.137198 3.714874 3.435554 5.579931 12.900065 17 C 4.755652 4.278744 4.388142 6.621305 13.697335 18 C 5.455581 4.462490 4.867148 6.861790 13.678343 19 C 5.526198 4.016449 4.465343 6.153512 12.904982 20 C 4.936317 3.326878 3.467564 5.039733 12.100434 21 C 5.697533 4.544409 3.747523 2.370718 9.902428 22 C 6.695685 5.791986 4.837728 1.340385 8.877974 23 C 8.454324 7.934944 6.808328 2.298182 7.751872 24 C 8.844534 7.969981 6.992690 1.333149 6.837634 25 C 10.264485 9.270855 8.353814 2.431132 5.370295 26 C 11.271778 10.439441 9.438579 3.704837 4.818494 27 C 12.586090 11.654821 10.702811 4.843922 3.498985 28 C 12.976695 11.827204 10.997680 5.044051 2.586976 29 C 12.119035 10.815292 10.088431 4.204787 3.500496 30 C 10.751282 9.498595 8.740123 2.823793 4.818329 31 C 14.379052 13.174991 12.378282 6.440522 1.158963 32 H 2.146060 2.093123 3.116446 8.865161 16.319464 33 H 2.146493 3.226663 2.126182 6.603019 14.046514 34 H 3.985187 4.118439 3.585650 5.785887 13.125153 35 H 6.246025 5.343585 5.863237 7.794795 14.367999 36 H 6.181420 4.673432 4.143906 2.545986 9.701738 37 H 9.187692 8.839270 7.657354 3.329732 7.685282 38 H 11.130010 10.505551 9.413611 4.059693 5.615748 39 H 13.390348 12.560963 11.558836 5.803128 3.480459 40 H 12.605554 11.153643 10.536388 4.842002 3.482070 41 H 10.144163 8.747610 8.097516 2.463247 5.634367 42 H 4.202087 2.490272 2.046730 4.747968 11.937838 43 H 4.000246 3.234102 2.078027 4.613090 11.873676 11 12 13 14 15 11 C 0.000000 12 C 2.086232 0.000000 13 C 3.457625 2.513498 0.000000 14 C 4.248736 3.198040 1.546263 0.000000 15 C 3.982342 3.591951 2.540252 1.555736 0.000000 16 C 4.079992 3.708634 3.552323 2.554451 1.394125 17 C 4.482951 4.661727 4.679016 3.816238 2.384543 18 C 4.845324 5.425277 5.059140 4.341417 2.786065 19 C 4.737680 5.332214 4.409630 3.854316 2.431366 20 C 4.279602 4.463422 3.140833 2.575033 1.390540 21 C 5.591969 4.603941 2.498159 1.472221 2.424760 22 C 6.771337 5.504156 3.565306 2.556247 3.607876 23 C 8.788850 7.189504 5.610899 4.707963 5.825104 24 C 8.969343 7.609507 5.670121 4.773210 5.746788 25 C 10.325629 9.034947 6.990460 6.140912 7.021058 26 C 11.443382 10.009497 8.100617 7.267694 8.222508 27 C 12.701855 11.329932 9.336192 8.525504 9.416979 28 C 12.948804 11.759110 9.599126 8.809927 9.571024 29 C 11.978556 10.948700 8.688825 7.912734 8.566992 30 C 10.639716 9.578932 7.349809 6.542615 7.239285 31 C 14.318537 13.166640 10.971319 10.203283 10.923860 32 H 1.077319 3.125859 4.441187 5.198779 4.726611 33 H 3.142786 1.075934 2.841024 3.309606 3.995988 34 H 4.280607 3.494496 3.789987 2.785382 2.174610 35 H 5.597741 6.358801 6.127734 5.423244 3.867536 36 H 5.842790 5.198163 2.903939 2.186821 2.666484 37 H 9.627598 7.917188 6.517995 5.651522 6.785174 38 H 11.428356 9.850058 8.136162 7.309122 8.355082 39 H 13.574811 12.117839 10.210803 9.408157 10.343551 40 H 12.357057 11.481756 9.144566 8.408046 8.940771 41 H 9.924038 9.027583 6.721435 5.936295 6.508939 42 H 3.739385 3.331431 1.083236 2.176035 2.844045 43 H 4.119995 2.786722 1.087953 2.150412 3.469242 16 17 18 19 20 16 C 0.000000 17 C 1.382814 0.000000 18 C 2.428400 1.391930 0.000000 19 C 2.811604 2.398573 1.384512 0.000000 20 C 2.389200 2.707507 2.354970 1.365841 0.000000 21 C 3.549870 4.677353 4.974220 4.271668 2.990249 22 C 4.495380 5.665780 6.082913 5.488745 4.281986 23 C 6.431230 7.629268 8.224149 7.788088 6.641322 24 C 6.545353 7.634624 7.999218 7.393323 6.290029 25 C 7.850250 8.852230 9.098900 8.429928 7.405155 26 C 8.962453 10.002531 10.343479 9.744362 8.709234 27 C 10.186954 11.165106 11.416456 10.771722 9.793716 28 C 10.427564 11.304276 11.386290 10.646144 9.751721 29 C 9.495348 10.306447 10.273755 9.461955 8.611690 30 C 8.172564 9.039591 9.073616 8.281663 7.362584 31 C 11.786386 12.615882 12.637549 11.876593 11.035133 32 H 4.727024 4.845304 5.038309 5.006934 4.812173 33 H 4.036329 5.142846 6.064707 6.028323 5.070049 34 H 1.079254 2.126833 3.392387 3.889363 3.387827 35 H 3.385471 2.127457 1.086036 2.172329 3.360988 36 H 3.948328 4.855407 4.843233 3.901325 2.687198 37 H 7.287521 8.493162 9.166350 8.800119 7.666889 38 H 8.999010 10.107619 10.585718 10.076659 8.997481 39 H 11.062346 12.065397 12.377257 11.775299 10.785195 40 H 9.913890 10.627290 10.455650 9.578400 8.821209 41 H 7.513026 8.310291 8.230896 7.365345 6.487585 42 H 4.060612 5.004469 5.088797 4.185504 2.943273 43 H 4.395869 5.619382 6.097276 5.469313 4.169022 21 22 23 24 25 21 C 0.000000 22 C 1.376892 0.000000 23 C 3.776060 2.414324 0.000000 24 C 3.515922 2.218302 1.403358 0.000000 25 C 4.792833 3.598278 2.551278 1.467598 0.000000 26 C 6.004675 4.716369 3.012206 2.499902 1.397116 27 C 7.200859 5.971425 4.393605 3.765419 2.413297 28 C 7.394772 6.315442 5.204000 4.250696 2.783320 29 C 6.455774 5.537746 4.960139 3.745605 2.413860 30 C 5.092859 4.157350 3.788613 2.470778 1.398103 31 C 8.773348 7.727972 6.606641 5.678685 4.211332 32 H 6.502438 7.732515 9.809744 9.939368 11.272622 33 H 4.633006 5.290458 6.668839 7.265948 8.714929 34 H 3.879082 4.600884 6.241804 6.585026 7.952682 35 H 6.011170 7.081352 9.173656 8.918021 9.959293 36 H 1.080690 2.083287 4.442235 3.854730 4.912640 37 H 4.819389 3.473698 1.077451 2.232037 2.933409 38 H 6.183621 4.827108 2.704257 2.736250 2.159451 39 H 8.131849 6.856111 5.044649 4.638543 3.393249 40 H 6.937171 6.179001 5.902497 4.610800 3.394521 41 H 4.466109 3.771198 4.061257 2.659492 2.142546 42 H 2.684275 3.865043 6.050700 5.868801 7.064019 43 H 2.812756 3.525534 5.231046 5.431455 6.753142 26 27 28 29 30 26 C 0.000000 27 C 1.382340 0.000000 28 C 2.403222 1.397359 0.000000 29 C 2.786060 2.424172 1.398210 0.000000 30 C 2.413078 2.784943 2.402414 1.381210 0.000000 31 C 3.707860 2.444869 1.428013 2.446468 3.707631 32 H 12.424146 13.663631 13.857586 12.841112 11.518778 33 H 9.576405 10.926997 11.473498 10.772709 9.401853 34 H 8.949632 10.228688 10.609056 9.790189 8.448315 35 H 11.200505 12.229647 12.147927 11.018508 9.871105 36 H 6.234534 7.304987 7.293942 6.206821 4.909986 37 H 2.874446 4.204617 5.249812 5.291215 4.305570 38 H 1.080144 2.124112 3.375604 3.866113 3.399056 39 H 2.140977 1.079810 2.151358 3.401750 3.864735 40 H 3.866032 3.401524 2.151862 1.079992 2.141011 41 H 3.387560 3.864531 3.385328 2.139536 1.079664 42 H 8.257931 9.408051 9.523014 8.513520 7.228389 43 H 7.749739 9.003998 9.371728 8.572419 7.247237 31 32 33 34 35 31 C 0.000000 32 H 15.211455 0.000000 33 H 12.893109 4.154510 0.000000 34 H 11.994275 5.007594 3.571867 0.000000 35 H 13.357221 5.623292 7.020152 4.248793 0.000000 36 H 8.610266 6.653341 5.401778 4.512197 5.829155 37 H 6.579852 10.665977 7.291316 6.989684 10.100992 38 H 4.566971 12.442801 9.312052 8.857535 11.469900 39 H 2.665403 14.557325 11.649264 11.035980 13.191821 40 H 2.667053 13.166082 11.393143 10.308352 11.143460 41 H 4.583005 10.755464 8.960929 7.902520 9.014487 42 H 10.846213 4.578929 3.826744 4.525367 6.122234 43 H 10.747820 5.144622 2.779401 4.438303 7.172833 36 37 38 39 40 36 H 0.000000 37 H 5.516796 0.000000 38 H 6.585103 2.202044 0.000000 39 H 8.301780 4.644887 2.446241 0.000000 40 H 6.531501 6.312802 4.946051 4.292167 0.000000 41 H 4.104773 4.787708 4.288545 4.944337 2.472284 42 H 2.671170 7.019463 8.422255 10.334556 8.856745 43 H 3.371843 6.050219 7.696293 9.817718 9.109436 41 42 43 41 H 0.000000 42 H 6.498063 0.000000 43 H 6.742014 1.779746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356924 0.0584187 0.0556165 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0677381437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0325454225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001284 -0.000648 0.000335 Rot= 1.000000 0.000011 -0.000003 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2813 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1189 813. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609103 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006623 -0.000004445 0.000014511 2 9 0.000003379 0.000002007 0.000001018 3 9 0.000007119 0.000001723 0.000001193 4 8 -0.000011521 -0.000021299 0.000005444 5 1 0.000008658 0.000003485 -0.000006241 6 7 -0.000000098 -0.000000366 -0.000006615 7 7 0.000001124 -0.000010676 -0.000003965 8 7 -0.000011085 -0.000011698 -0.000009628 9 7 0.000002755 -0.000007329 -0.000020690 10 7 0.000002947 0.000001594 0.000005890 11 6 -0.000001096 0.000014226 -0.000007911 12 6 0.000001386 0.000005123 0.000012221 13 6 -0.000019942 -0.000009731 0.000009528 14 6 0.000025418 0.000036273 -0.000010513 15 6 0.000006094 -0.000025402 0.000020139 16 6 -0.000000820 0.000018158 -0.000003131 17 6 -0.000012048 -0.000004262 -0.000011618 18 6 0.000007547 0.000003717 0.000009570 19 6 0.000007146 0.000004145 0.000012030 20 6 -0.000016224 0.000011387 -0.000020728 21 6 -0.000009483 -0.000008924 -0.000004821 22 6 -0.000004266 0.000015188 0.000011457 23 6 0.000007998 0.000008334 -0.000015055 24 6 -0.000007463 -0.000009410 0.000019328 25 6 0.000001939 0.000003335 0.000000419 26 6 0.000002322 -0.000004650 -0.000011663 27 6 -0.000001236 0.000004637 0.000010927 28 6 0.000003053 -0.000003729 0.000000513 29 6 0.000000972 0.000006117 0.000003307 30 6 0.000007056 -0.000008080 -0.000002505 31 6 0.000003736 -0.000004986 -0.000004663 32 1 -0.000001691 -0.000000693 -0.000002275 33 1 -0.000005017 0.000000730 0.000001656 34 1 -0.000002443 0.000000644 0.000004524 35 1 -0.000004688 -0.000001100 0.000001874 36 1 0.000001978 0.000000095 0.000000211 37 1 0.000000708 -0.000003173 -0.000001390 38 1 -0.000001457 0.000000857 0.000000837 39 1 0.000001800 -0.000000258 -0.000001535 40 1 0.000004003 -0.000002614 0.000000469 41 1 0.000001788 0.000000584 0.000000949 42 1 0.000005704 -0.000002141 -0.000002383 43 1 0.000000569 0.000002607 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036273 RMS 0.000008976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018322 RMS 0.000004293 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.01D-08 DEPred=-2.30D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.03D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00114 0.00461 0.00591 0.01105 0.01204 Eigenvalues --- 0.01271 0.01535 0.01565 0.01660 0.01838 Eigenvalues --- 0.01850 0.01901 0.02035 0.02074 0.02118 Eigenvalues --- 0.02124 0.02166 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02267 Eigenvalues --- 0.02283 0.02355 0.02388 0.02433 0.02496 Eigenvalues --- 0.02529 0.02575 0.02619 0.03752 0.05042 Eigenvalues --- 0.05471 0.05586 0.06134 0.06617 0.07449 Eigenvalues --- 0.07908 0.08375 0.09384 0.12070 0.12790 Eigenvalues --- 0.15829 0.15845 0.15955 0.16001 0.16002 Eigenvalues --- 0.16007 0.16017 0.16061 0.16078 0.16106 Eigenvalues --- 0.16213 0.16658 0.19744 0.22018 0.22054 Eigenvalues --- 0.22999 0.23056 0.23539 0.23725 0.23826 Eigenvalues --- 0.23954 0.24117 0.24932 0.24980 0.25024 Eigenvalues --- 0.25107 0.25366 0.25852 0.25954 0.26582 Eigenvalues --- 0.28205 0.28590 0.32727 0.33867 0.34890 Eigenvalues --- 0.35269 0.35384 0.35491 0.35775 0.35810 Eigenvalues --- 0.35880 0.35946 0.35976 0.36066 0.36179 Eigenvalues --- 0.36326 0.36418 0.37034 0.38098 0.40201 Eigenvalues --- 0.41216 0.41314 0.42232 0.42718 0.42958 Eigenvalues --- 0.43931 0.45233 0.45808 0.46184 0.46635 Eigenvalues --- 0.47242 0.47298 0.47560 0.47955 0.49521 Eigenvalues --- 0.50507 0.51298 0.52353 0.52620 0.53748 Eigenvalues --- 0.54210 0.54624 0.55738 0.56157 0.57468 Eigenvalues --- 0.61343 0.74390 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.33339536D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.15786 -1.15786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096732 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00006 0.00000 0.00006 3.33872 R2 3.17002 -0.00001 0.00004 -0.00003 0.00000 3.17002 R3 2.54896 -0.00000 -0.00002 -0.00000 -0.00002 2.54894 R4 2.60204 0.00001 0.00003 0.00001 0.00004 2.60208 R5 1.82365 -0.00001 0.00000 -0.00001 -0.00001 1.82364 R6 2.66049 0.00002 0.00001 0.00003 0.00003 2.66053 R7 2.56483 0.00000 -0.00000 0.00001 0.00001 2.56484 R8 2.49018 0.00001 -0.00003 0.00001 -0.00002 2.49016 R9 2.55377 0.00000 -0.00001 0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00001 2.48889 R11 2.53987 -0.00001 0.00003 -0.00002 0.00001 2.53988 R12 2.71934 0.00001 -0.00001 0.00001 -0.00000 2.71934 R13 2.53296 -0.00001 -0.00003 -0.00001 -0.00004 2.53292 R14 2.51929 0.00001 0.00000 0.00001 0.00001 2.51930 R15 2.19012 0.00001 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00001 0.00000 -0.00000 2.03322 R18 2.92201 -0.00002 -0.00003 -0.00005 -0.00008 2.92193 R19 2.04702 0.00000 -0.00001 0.00000 -0.00001 2.04701 R20 2.05593 -0.00000 -0.00001 -0.00000 -0.00001 2.05593 R21 2.93992 -0.00001 0.00004 -0.00005 -0.00001 2.93991 R22 2.78209 0.00000 0.00004 -0.00000 0.00004 2.78213 R23 2.63451 -0.00000 -0.00001 0.00000 -0.00001 2.63451 R24 2.62774 0.00001 0.00000 0.00002 0.00002 2.62776 R25 2.61314 -0.00000 -0.00001 -0.00000 -0.00001 2.61313 R26 2.03950 0.00000 -0.00001 0.00000 -0.00000 2.03949 R27 2.63037 0.00000 0.00003 -0.00000 0.00003 2.63039 R28 2.61635 0.00000 -0.00002 0.00001 -0.00001 2.61634 R29 2.05231 0.00000 -0.00001 0.00000 -0.00000 2.05231 R30 2.58107 -0.00001 -0.00002 -0.00001 -0.00003 2.58103 R31 2.60195 0.00001 0.00000 0.00000 0.00001 2.60196 R32 2.04221 0.00000 -0.00001 0.00000 -0.00001 2.04220 R33 2.65196 -0.00000 -0.00002 0.00001 -0.00001 2.65195 R34 2.03609 0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00003 -0.00001 0.00001 2.77337 R36 2.64017 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00002 -0.00001 0.00001 2.64204 R38 2.61224 0.00001 -0.00001 0.00001 0.00000 2.61225 R39 2.04118 -0.00000 -0.00001 -0.00000 -0.00001 2.04116 R40 2.64063 -0.00000 0.00001 -0.00001 0.00000 2.64063 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64223 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 -0.00002 0.00000 -0.00002 2.69854 R44 2.61011 0.00000 -0.00001 0.00001 -0.00001 2.61010 R45 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55284 0.00000 -0.00001 0.00001 -0.00001 1.55284 A2 1.90683 -0.00000 0.00002 -0.00002 -0.00000 1.90683 A3 1.78884 0.00000 -0.00001 0.00001 0.00000 1.78884 A4 1.78505 0.00001 -0.00001 0.00000 -0.00000 1.78504 A5 1.91585 -0.00000 -0.00001 0.00001 0.00000 1.91586 A6 2.10704 0.00000 -0.00003 0.00000 -0.00003 2.10701 A7 2.25352 -0.00000 0.00006 -0.00001 0.00005 2.25357 A8 1.95723 0.00001 0.00002 0.00001 0.00004 1.95727 A9 2.01041 -0.00001 0.00001 -0.00001 -0.00000 2.01041 A10 2.15088 0.00000 0.00001 0.00000 0.00001 2.15088 A11 2.12187 0.00001 -0.00002 0.00001 -0.00001 2.12186 A12 1.92450 -0.00000 0.00001 -0.00001 -0.00000 1.92450 A13 2.21959 0.00000 -0.00000 0.00002 0.00001 2.21960 A14 2.13909 -0.00000 -0.00001 -0.00000 -0.00001 2.13908 A15 1.93021 -0.00000 0.00001 -0.00002 -0.00002 1.93019 A16 1.87874 -0.00000 -0.00001 -0.00002 -0.00003 1.87872 A17 1.91744 0.00000 0.00002 0.00001 0.00003 1.91747 A18 1.92783 0.00001 -0.00002 0.00003 0.00001 1.92784 A19 1.88808 0.00000 -0.00001 0.00002 0.00002 1.88810 A20 1.92181 -0.00000 0.00001 -0.00002 -0.00001 1.92180 A21 1.83143 -0.00001 -0.00003 -0.00001 -0.00004 1.83139 A22 1.95228 0.00000 -0.00003 0.00002 -0.00001 1.95227 A23 1.95690 -0.00000 0.00001 -0.00002 -0.00001 1.95689 A24 1.91901 0.00000 0.00004 0.00003 0.00007 1.91907 A25 1.94930 0.00001 0.00010 0.00004 0.00014 1.94944 A26 1.85666 -0.00001 -0.00008 -0.00006 -0.00014 1.85652 A27 2.09238 0.00000 -0.00004 0.00005 0.00001 2.09240 A28 2.12498 0.00000 0.00002 -0.00002 0.00000 2.12498 A29 2.06266 -0.00001 0.00002 -0.00003 -0.00002 2.06265 A30 2.06543 0.00001 -0.00001 0.00002 0.00001 2.06544 A31 2.13948 -0.00001 -0.00005 0.00000 -0.00005 2.13944 A32 2.07671 -0.00000 0.00005 -0.00002 0.00003 2.07674 A33 2.06183 0.00000 0.00002 -0.00000 0.00001 2.06184 A34 2.08882 0.00001 -0.00002 0.00002 0.00000 2.08882 A35 2.13161 -0.00001 -0.00000 -0.00001 -0.00002 2.13159 A36 2.08593 0.00001 -0.00001 0.00002 0.00002 2.08594 A37 2.05565 -0.00001 -0.00001 -0.00003 -0.00003 2.05562 A38 2.14074 0.00000 0.00001 0.00001 0.00002 2.14075 A39 2.05588 -0.00000 0.00002 -0.00004 -0.00002 2.05586 A40 2.03506 -0.00000 0.00002 -0.00004 -0.00002 2.03505 A41 2.08668 -0.00000 -0.00001 -0.00000 -0.00001 2.08667 A42 2.16050 0.00001 -0.00001 0.00004 0.00003 2.16053 A43 2.22626 0.00001 -0.00001 0.00003 0.00002 2.22628 A44 2.04283 -0.00000 -0.00003 -0.00001 -0.00005 2.04278 A45 2.01406 -0.00000 0.00004 -0.00001 0.00003 2.01408 A46 1.96821 -0.00000 -0.00001 -0.00001 -0.00003 1.96819 A47 2.19331 0.00000 -0.00003 0.00001 -0.00002 2.19329 A48 2.12033 0.00000 0.00004 0.00000 0.00004 2.12037 A49 1.95298 0.00000 0.00000 0.00001 0.00001 1.95299 A50 2.10042 -0.00000 -0.00004 -0.00001 -0.00005 2.10037 A51 2.22977 0.00000 0.00004 -0.00000 0.00004 2.22981 A52 1.99349 -0.00001 0.00000 -0.00002 -0.00002 1.99347 A53 2.10112 0.00000 -0.00002 0.00000 -0.00002 2.10110 A54 2.18853 0.00001 0.00002 0.00002 0.00004 2.18857 A55 2.12088 0.00000 0.00003 -0.00000 0.00003 2.12091 A56 2.07881 -0.00000 -0.00001 -0.00000 -0.00002 2.07879 A57 2.08350 0.00000 -0.00002 0.00000 -0.00002 2.08348 A58 2.10336 -0.00000 0.00001 -0.00000 0.00001 2.10337 A59 2.10803 0.00000 0.00002 0.00001 0.00002 2.10805 A60 2.07178 -0.00000 -0.00003 -0.00000 -0.00003 2.07175 A61 2.08854 -0.00000 0.00001 -0.00000 0.00000 2.08854 A62 2.09992 -0.00000 -0.00000 -0.00000 -0.00000 2.09992 A63 2.09472 0.00000 -0.00000 0.00000 -0.00000 2.09472 A64 2.09889 0.00000 -0.00001 0.00000 -0.00001 2.09889 A65 2.09153 -0.00000 -0.00000 -0.00000 -0.00001 2.09153 A66 2.09276 0.00000 0.00001 -0.00000 0.00001 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 0.00000 2.08772 A68 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10435 0.00000 0.00001 0.00000 0.00001 2.10437 A71 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07940 A72 2.09942 -0.00000 0.00000 -0.00001 -0.00000 2.09942 A73 3.14189 0.00000 -0.00004 0.00002 -0.00002 3.14187 A74 3.14125 0.00000 -0.00008 0.00003 -0.00005 3.14120 D1 -0.00577 -0.00000 -0.00001 0.00005 0.00004 -0.00573 D2 3.08075 -0.00000 -0.00009 0.00004 -0.00005 3.08070 D3 0.00199 0.00000 0.00003 -0.00004 -0.00001 0.00198 D4 3.13712 0.00000 0.00016 -0.00001 0.00015 3.13728 D5 -2.84983 0.00001 -0.00051 0.00031 -0.00019 -2.85003 D6 -0.76984 0.00001 -0.00049 0.00035 -0.00014 -0.76998 D7 1.31423 -0.00000 -0.00061 0.00028 -0.00034 1.31390 D8 0.00320 0.00000 -0.00002 0.00001 -0.00001 0.00318 D9 3.13679 0.00000 0.00003 -0.00002 0.00001 3.13680 D10 -0.01136 -0.00000 0.00002 0.00001 0.00003 -0.01133 D11 3.13334 -0.00000 0.00001 -0.00003 -0.00002 3.13332 D12 -0.01285 0.00000 -0.00001 0.00003 0.00003 -0.01282 D13 -3.04056 -0.00000 -0.00017 -0.00006 -0.00022 -3.04078 D14 0.00597 -0.00000 0.00002 -0.00003 -0.00001 0.00596 D15 -3.12777 -0.00000 -0.00003 -0.00000 -0.00003 -3.12780 D16 0.01603 -0.00000 -0.00001 -0.00003 -0.00004 0.01599 D17 -3.12850 0.00000 0.00000 0.00001 0.00001 -3.12849 D18 3.03137 0.00000 0.00016 0.00007 0.00023 3.03160 D19 -0.11315 0.00000 0.00017 0.00011 0.00028 -0.11288 D20 1.75920 0.00000 0.00018 0.00003 0.00020 1.75940 D21 -0.34828 -0.00000 0.00020 0.00002 0.00022 -0.34806 D22 -2.44099 0.00000 0.00019 0.00005 0.00023 -2.44076 D23 -1.24411 0.00000 -0.00001 -0.00008 -0.00009 -1.24421 D24 2.93159 -0.00000 0.00002 -0.00009 -0.00007 2.93151 D25 0.83888 0.00000 -0.00000 -0.00006 -0.00006 0.83881 D26 0.00807 0.00000 -0.00002 -0.00004 -0.00005 0.00802 D27 -3.08106 0.00000 0.00007 -0.00003 0.00004 -3.08102 D28 -0.00663 0.00000 0.00004 0.00000 0.00004 -0.00659 D29 -3.13872 -0.00000 -0.00002 0.00000 -0.00001 -3.13874 D30 1.21155 -0.00000 0.00003 -0.00002 0.00001 1.21156 D31 -0.89062 -0.00000 0.00007 -0.00005 0.00001 -0.89061 D32 -2.94754 0.00000 0.00008 -0.00003 0.00006 -2.94748 D33 -2.99362 -0.00000 0.00002 -0.00004 -0.00003 -2.99365 D34 1.18739 -0.00000 0.00005 -0.00008 -0.00003 1.18736 D35 -0.86953 -0.00000 0.00006 -0.00005 0.00002 -0.86951 D36 -0.88908 -0.00000 0.00001 -0.00003 -0.00002 -0.88910 D37 -2.99125 -0.00000 0.00004 -0.00006 -0.00002 -2.99128 D38 1.23502 0.00000 0.00005 -0.00003 0.00002 1.23504 D39 -0.06906 0.00000 0.00005 0.00008 0.00013 -0.06892 D40 -3.12371 0.00000 0.00010 0.00004 0.00014 -3.12357 D41 1.95844 -0.00000 0.00002 0.00010 0.00012 1.95856 D42 -1.09621 -0.00000 0.00007 0.00006 0.00013 -1.09608 D43 -2.21125 0.00001 0.00011 0.00013 0.00024 -2.21101 D44 1.01728 0.00001 0.00016 0.00009 0.00025 1.01753 D45 0.10563 -0.00000 0.00018 -0.00012 0.00005 0.10568 D46 -3.02627 -0.00000 0.00023 -0.00011 0.00013 -3.02614 D47 -1.94431 0.00000 0.00014 -0.00013 0.00001 -1.94430 D48 1.20697 0.00000 0.00020 -0.00011 0.00009 1.20706 D49 2.24492 -0.00000 0.00009 -0.00015 -0.00006 2.24486 D50 -0.88698 -0.00000 0.00014 -0.00013 0.00001 -0.88697 D51 -3.08622 -0.00000 0.00013 -0.00010 0.00003 -3.08619 D52 -0.00545 -0.00000 0.00008 -0.00006 0.00002 -0.00544 D53 -0.02849 -0.00000 0.00008 -0.00006 0.00002 -0.02847 D54 3.05228 0.00000 0.00003 -0.00002 0.00001 3.05228 D55 0.03984 0.00000 -0.00016 0.00014 -0.00003 0.03981 D56 3.13450 0.00000 -0.00021 0.00016 -0.00005 3.13445 D57 -3.01624 0.00000 -0.00011 0.00009 -0.00002 -3.01626 D58 0.07842 0.00000 -0.00015 0.00011 -0.00004 0.07838 D59 3.13616 -0.00000 0.00009 -0.00008 0.00001 3.13618 D60 -0.05201 -0.00000 0.00002 -0.00004 -0.00002 -0.05203 D61 0.05315 -0.00000 0.00015 -0.00012 0.00003 0.05319 D62 -3.13502 -0.00000 0.00007 -0.00007 0.00000 -3.13502 D63 -3.10164 0.00000 -0.00013 0.00013 -0.00001 -3.10164 D64 0.08353 0.00000 -0.00009 0.00011 0.00002 0.08355 D65 0.08724 0.00000 -0.00006 0.00008 0.00002 0.08726 D66 -3.01078 0.00000 -0.00002 0.00007 0.00005 -3.01073 D67 -0.03833 -0.00000 -0.00001 -0.00003 -0.00004 -0.03837 D68 3.05747 -0.00000 -0.00005 -0.00002 -0.00007 3.05740 D69 3.04923 -0.00000 0.00007 -0.00004 0.00003 3.04926 D70 -0.04412 -0.00000 0.00011 -0.00007 0.00005 -0.04407 D71 0.08580 0.00000 0.00027 0.00000 0.00027 0.08607 D72 -3.11535 0.00000 0.00018 -0.00000 0.00017 -3.11518 D73 -3.06535 -0.00000 0.00021 -0.00002 0.00020 -3.06515 D74 0.01669 -0.00000 0.00012 -0.00002 0.00010 0.01679 D75 0.00215 -0.00000 -0.00005 0.00003 -0.00002 0.00214 D76 3.13370 -0.00000 0.00001 0.00003 0.00005 3.13374 D77 -3.13239 -0.00000 -0.00019 -0.00001 -0.00019 -3.13258 D78 -0.00084 -0.00000 -0.00013 -0.00001 -0.00013 -0.00098 D79 -3.08330 -0.00000 -0.00160 -0.00011 -0.00172 -3.08502 D80 0.05919 -0.00000 -0.00155 -0.00011 -0.00167 0.05753 D81 0.06892 -0.00000 -0.00167 -0.00011 -0.00178 0.06713 D82 -3.07177 -0.00000 -0.00162 -0.00011 -0.00173 -3.07351 D83 -3.13851 0.00000 0.00001 0.00000 0.00002 -3.13849 D84 0.00801 -0.00000 -0.00010 -0.00001 -0.00011 0.00790 D85 0.00218 -0.00000 -0.00004 0.00000 -0.00003 0.00215 D86 -3.13448 -0.00000 -0.00015 -0.00001 -0.00016 -3.13465 D87 3.13869 -0.00000 -0.00001 -0.00000 -0.00002 3.13867 D88 -0.00147 0.00000 -0.00003 0.00000 -0.00003 -0.00150 D89 -0.00202 0.00000 0.00004 -0.00000 0.00003 -0.00199 D90 3.14101 0.00000 0.00002 0.00000 0.00002 3.14103 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00068 D92 -3.14088 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D93 3.13607 0.00000 0.00013 0.00001 0.00014 3.13621 D94 -0.00412 0.00000 0.00009 0.00001 0.00010 -0.00402 D95 -0.00097 -0.00000 0.00001 -0.00000 0.00001 -0.00096 D96 3.14098 -0.00000 -0.00001 -0.00000 -0.00001 3.14097 D97 3.13922 0.00000 0.00005 0.00000 0.00005 3.13928 D98 -0.00202 0.00000 0.00003 0.00000 0.00003 -0.00198 D99 0.00112 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14123 D101 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D102 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D103 0.00039 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D104 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D105 -3.14044 -0.00000 -0.00003 0.00000 -0.00003 -3.14047 D106 -0.00030 -0.00000 -0.00001 -0.00000 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005997 0.000006 NO RMS Displacement 0.000967 0.000004 NO Predicted change in Energy=-2.166697D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232505 5.343895 7.762093 2 9 0 -0.192669 7.365568 1.409515 3 9 0 2.990742 10.101206 4.849788 4 8 0 2.753321 5.899447 5.089314 5 1 0 1.810027 5.708615 5.018201 6 7 0 4.877920 6.223488 1.534471 7 7 0 4.822677 8.231491 2.565601 8 7 0 4.702796 7.229861 3.464844 9 7 0 1.899590 7.716783 8.766885 10 7 0 -0.129521 9.169252 15.926966 11 6 0 4.928692 7.575636 1.428378 12 6 0 4.726117 6.044796 2.831178 13 6 0 4.436187 7.513608 4.850181 14 6 0 2.940195 7.292401 5.172476 15 6 0 2.057024 8.057588 4.145441 16 6 0 1.276826 7.346829 3.234568 17 6 0 0.555768 8.057681 2.292799 18 6 0 0.539570 9.449320 2.268598 19 6 0 1.345242 10.156183 3.145011 20 6 0 2.095555 9.443310 4.036257 21 6 0 2.585499 7.821088 6.499945 22 6 0 2.229717 7.105013 7.620881 23 6 0 1.794836 5.502650 9.373695 24 6 0 1.659838 6.848048 9.749292 25 6 0 1.278860 7.323792 11.084353 26 6 0 1.087273 6.438494 12.148058 27 6 0 0.724957 6.909056 13.396323 28 6 0 0.550194 8.281253 13.594187 29 6 0 0.741462 9.175575 12.536548 30 6 0 1.103226 8.695011 11.293198 31 6 0 0.175187 8.771280 14.881992 32 1 0 5.053921 8.090020 0.490115 33 1 0 4.633217 5.107828 3.351843 34 1 0 1.258296 6.268210 3.202599 35 1 0 -0.145457 9.935636 1.580337 36 1 0 2.593520 8.895139 6.619256 37 1 0 1.646064 4.628620 9.985936 38 1 0 1.223088 5.375376 12.013773 39 1 0 0.578327 6.222018 14.216362 40 1 0 0.605512 10.235257 12.694567 41 1 0 1.252766 9.375807 10.468683 42 1 0 4.714634 8.544228 5.033697 43 1 0 5.021498 6.849649 5.482797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093933 0.000000 3 F 5.629249 5.427090 0.000000 4 O 2.779143 4.936526 4.215272 0.000000 5 H 2.800081 4.447347 4.551626 0.965027 0.000000 6 N 6.823136 5.199119 5.439621 4.154014 4.670485 7 N 6.484654 5.219200 3.474094 4.011208 4.632084 8 N 5.303353 5.311155 3.618539 2.865197 3.618731 9 N 2.598275 7.657141 4.713781 4.190000 4.253633 10 N 9.320819 14.629206 11.545928 11.681486 11.607714 11 C 7.236438 5.125702 4.673350 4.576494 5.108685 12 C 5.569855 5.287724 4.851884 3.002037 3.660555 13 C 4.247717 5.769437 2.963946 2.344086 3.191072 14 C 3.317169 4.896945 2.827732 1.407891 1.951783 15 C 4.524941 3.609059 2.354635 2.456277 2.518013 16 C 5.042177 2.343201 3.623952 2.777595 2.479797 17 C 6.331608 1.348840 4.079619 4.160254 3.810392 18 C 7.063924 2.369857 3.618804 5.045664 4.813237 19 C 6.727763 3.628312 2.370012 4.887003 4.848270 20 C 5.541283 4.056199 1.376961 3.755070 3.872168 21 C 2.802518 5.817061 2.843620 2.389718 2.694340 22 C 1.766772 6.672099 4.151540 2.852434 2.983288 23 C 1.677504 8.417174 6.560689 4.408182 4.360389 24 C 2.557222 8.558708 6.029882 4.879646 4.868684 25 C 3.983320 9.786196 7.036644 6.335873 6.299932 26 C 4.663303 10.854217 8.384712 7.272699 7.203469 27 C 6.038790 12.030545 9.400365 8.610458 8.532958 28 C 6.743260 12.241592 9.259212 9.102727 9.041747 29 C 6.300825 11.311922 8.062402 8.381043 8.347885 30 C 4.997395 10.056539 6.859857 7.001870 6.985251 31 C 8.165322 13.550608 10.504340 10.525718 10.456911 32 H 8.269417 5.375578 5.225738 5.589634 6.057846 33 H 5.026873 5.670909 5.465838 2.679454 3.332881 34 H 4.753150 2.554338 4.517351 2.435320 1.978374 35 H 8.059336 2.576171 4.533484 6.083310 5.788828 36 H 3.748032 6.102773 2.177934 3.367556 3.651188 37 H 2.408528 9.188407 7.624786 5.178603 5.086420 38 H 4.369977 10.881890 8.762462 7.110865 7.028057 39 H 6.720491 12.880896 10.421159 9.388166 9.294453 40 H 7.134552 11.671530 8.200478 9.014001 8.992661 41 H 4.953971 9.391425 5.926107 6.578325 6.592920 42 H 4.883363 6.213338 2.330195 3.293131 4.059271 43 H 3.903968 6.636667 3.885524 2.490450 3.439673 6 7 8 9 10 6 N 0.000000 7 N 2.257955 0.000000 8 N 2.183986 1.351397 0.000000 9 N 7.962927 6.874976 6.017200 0.000000 10 N 15.520822 14.280397 13.506185 7.582461 0.000000 11 C 1.357254 1.317065 2.077927 7.940344 15.438076 12 C 1.317735 2.204879 1.344044 6.783614 14.312202 13 C 3.585174 2.425703 1.439010 4.670779 12.094711 14 C 4.258220 3.349840 2.454930 3.765997 11.340405 15 C 4.258937 3.189823 2.854549 4.636667 12.034164 16 C 4.137645 3.715266 3.435691 5.579537 12.899457 17 C 4.756083 4.279152 4.388259 6.620866 13.696559 18 C 5.455842 4.462770 4.867181 6.861419 13.677615 19 C 5.526277 4.016553 4.465290 6.153328 12.904548 20 C 4.936369 3.326939 3.467502 5.039657 12.100209 21 C 5.697672 4.544498 3.747577 2.370732 9.902404 22 C 6.695854 5.792085 4.837804 1.340363 8.877958 23 C 8.454494 7.935020 6.808378 2.298168 7.751934 24 C 8.844740 7.970124 6.992829 1.333155 6.837650 25 C 10.264704 9.271014 8.353986 2.431132 5.370304 26 C 11.272244 10.439903 9.439093 3.704890 4.818482 27 C 12.586527 11.655243 10.703289 4.843953 3.498967 28 C 12.976917 11.827354 10.997869 5.044040 2.586970 29 C 12.119026 10.815146 10.088299 4.204722 3.500513 30 C 10.751256 9.498428 8.739949 2.823718 4.818337 31 C 14.379265 13.175129 12.378468 6.440501 1.158965 32 H 2.146066 2.093115 3.116436 8.865328 16.319596 33 H 2.146490 3.226662 2.126178 6.603185 14.046799 34 H 3.985766 4.118865 3.585823 5.785405 13.124466 35 H 6.246316 5.343894 5.863288 7.794358 14.367094 36 H 6.181525 4.673509 4.143973 2.546051 9.701730 37 H 9.187805 8.839283 7.657330 3.329731 7.685433 38 H 11.130718 10.506303 9.414440 4.059818 5.615703 39 H 13.390926 12.561558 11.559505 5.803177 3.480431 40 H 12.605377 11.153274 10.536030 4.841904 3.482104 41 H 10.143915 8.747138 8.097009 2.463099 5.634380 42 H 4.202034 2.490177 2.046706 4.748245 11.938166 43 H 4.000247 3.234046 2.078045 4.613401 11.874099 11 12 13 14 15 11 C 0.000000 12 C 2.086230 0.000000 13 C 3.457621 2.513531 0.000000 14 C 4.248837 3.198080 1.546221 0.000000 15 C 3.982610 3.592030 2.540273 1.555732 0.000000 16 C 4.080539 3.708857 3.552404 2.554456 1.394122 17 C 4.483532 4.661907 4.679088 3.816240 2.384545 18 C 4.845725 5.425353 5.059167 4.341406 2.786059 19 C 4.737843 5.332196 4.409619 3.854314 2.431377 20 C 4.279708 4.463403 3.140825 2.575038 1.390550 21 C 5.592101 4.604054 2.498262 1.472241 2.424646 22 C 6.771487 5.504301 3.565423 2.556282 3.607756 23 C 8.788993 7.189636 5.610960 4.708004 5.825040 24 C 8.969526 7.609703 5.670306 4.773259 5.746641 25 C 10.325819 9.035171 6.990683 6.140953 7.020861 26 C 11.443825 10.010017 8.101241 7.267821 8.222150 27 C 12.702261 11.330425 9.336770 8.525602 9.416599 28 C 12.948979 11.759356 9.599368 8.809946 9.570755 29 C 11.978486 10.948674 8.688692 7.912668 8.566870 30 C 10.639637 9.578871 7.349614 6.542554 7.239231 31 C 14.318697 13.166882 10.971558 10.203286 10.923561 32 H 1.077317 3.125856 4.441173 5.198899 4.726929 33 H 3.142785 1.075933 2.841059 3.309590 3.995955 34 H 4.281242 3.494804 3.790057 2.785349 2.174579 35 H 5.598186 6.358890 6.127770 5.423228 3.867525 36 H 5.842887 5.198265 2.904079 2.186807 2.666285 37 H 9.627686 7.917249 6.517969 5.651539 6.785137 38 H 11.429052 9.850857 8.137143 7.309362 8.354660 39 H 13.575364 12.118498 10.211594 9.408295 10.343080 40 H 12.356799 11.481542 9.144170 8.407913 8.940732 41 H 9.923717 9.027252 6.720828 5.936144 6.509064 42 H 3.739294 3.331424 1.083231 2.175998 2.844065 43 H 4.119950 2.786777 1.087950 2.150384 3.469257 16 17 18 19 20 16 C 0.000000 17 C 1.382811 0.000000 18 C 2.428397 1.391944 0.000000 19 C 2.811613 2.398592 1.384507 0.000000 20 C 2.389195 2.707500 2.354940 1.365824 0.000000 21 C 3.549681 4.677164 4.974059 4.271591 2.990219 22 C 4.495132 5.665522 6.082705 5.488656 4.281958 23 C 6.431035 7.629061 8.224008 7.788069 6.641347 24 C 6.545006 7.634230 7.998899 7.393190 6.289992 25 C 7.849818 8.851715 9.098458 8.429709 7.405066 26 C 8.961657 10.001519 10.342571 9.743850 8.709011 27 C 10.186141 11.164059 11.415497 10.771165 9.793459 28 C 10.427024 11.303601 11.385669 10.645786 9.751541 29 C 9.495143 10.306239 10.273582 9.461877 8.611631 30 C 8.172469 9.039529 9.073593 8.281700 7.362600 31 C 11.785802 12.615143 12.636859 11.876182 11.034918 32 H 4.727664 4.846040 5.038856 5.007175 4.812323 33 H 4.036365 5.142840 6.064645 6.028221 5.069966 34 H 1.079253 2.126850 3.392401 3.889372 3.387809 35 H 3.385453 2.127448 1.086034 2.172333 3.360962 36 H 3.948044 4.855100 4.842938 3.901129 2.687070 37 H 7.287383 8.493030 9.166285 8.800153 7.666940 38 H 8.997997 10.106305 10.584547 10.076010 8.997225 39 H 11.061325 12.064059 12.376027 11.774576 10.784862 40 H 9.913892 10.627375 10.455758 9.578491 8.821210 41 H 7.513304 8.310736 8.231369 7.365712 6.487754 42 H 4.060684 5.004540 5.088823 4.185491 2.943265 43 H 4.395940 5.619447 6.097298 5.469303 4.169017 21 22 23 24 25 21 C 0.000000 22 C 1.376896 0.000000 23 C 3.776075 2.414342 0.000000 24 C 3.515951 2.218316 1.403351 0.000000 25 C 4.792849 3.598282 2.551302 1.467605 0.000000 26 C 6.004784 4.716435 3.012231 2.499929 1.397114 27 C 7.200934 5.971469 4.393650 3.765443 2.413301 28 C 7.394761 6.315436 5.204067 4.250718 2.783335 29 C 6.455670 5.537681 4.960203 3.745609 2.413869 30 C 5.092755 4.157282 3.788666 2.470777 1.398108 31 C 8.773321 7.727954 6.606704 5.678699 4.211339 32 H 6.502576 7.732671 9.809900 9.939550 11.272803 33 H 4.633086 5.290581 6.668958 7.266134 8.715155 34 H 3.878840 4.600556 6.241506 6.584576 7.952152 35 H 6.010988 7.081105 9.173469 8.917629 9.958751 36 H 1.080687 2.083304 4.442276 3.854798 4.912693 37 H 4.819390 3.473710 1.077450 2.232051 2.933482 38 H 6.183847 4.827261 2.704275 2.736309 2.159458 39 H 8.131965 6.856176 5.044681 4.638567 3.393249 40 H 6.936995 6.178897 5.902563 4.610796 3.394527 41 H 4.465894 3.771063 4.061303 2.659473 2.142544 42 H 2.684405 3.865187 6.050785 5.869041 7.064308 43 H 2.812895 3.525713 5.231142 5.431734 6.753486 26 27 28 29 30 26 C 0.000000 27 C 1.382341 0.000000 28 C 2.403227 1.397360 0.000000 29 C 2.786058 2.424169 1.398212 0.000000 30 C 2.413071 2.784934 2.402413 1.381206 0.000000 31 C 3.707854 2.444859 1.428005 2.446473 3.707629 32 H 12.424552 13.663998 13.857736 12.841039 11.518708 33 H 9.576941 10.927512 11.473767 10.772703 9.401800 34 H 8.948714 10.227764 10.608434 9.789918 8.448149 35 H 11.199391 12.228464 12.147161 11.018297 9.871071 36 H 6.234704 7.305115 7.293950 6.206698 4.909864 37 H 2.874485 4.204709 5.249966 5.291382 4.305711 38 H 1.080138 2.124089 3.375591 3.866105 3.399055 39 H 2.140974 1.079808 2.151358 3.401748 3.864725 40 H 3.866028 3.401520 2.151862 1.079990 2.141007 41 H 3.387550 3.864521 3.385326 2.139530 1.079662 42 H 8.258692 9.408763 9.523324 8.513369 7.228164 43 H 7.750669 9.004870 9.372123 8.572283 7.246998 31 32 33 34 35 31 C 0.000000 32 H 15.211584 0.000000 33 H 12.893380 4.154510 0.000000 34 H 11.993611 5.008327 3.571954 0.000000 35 H 13.356368 5.623915 7.020092 4.248797 0.000000 36 H 8.610254 6.653433 5.401859 4.511888 5.828837 37 H 6.580006 10.666086 7.291358 6.989441 10.100894 38 H 4.566939 12.443443 9.312873 8.856364 11.468455 39 H 2.665393 14.557825 11.649950 11.034831 13.190298 40 H 2.667065 13.165829 11.392956 10.308300 11.143601 41 H 4.583004 10.755178 8.960609 7.902732 9.015050 42 H 10.846522 4.578817 3.826762 4.525424 6.122271 43 H 10.748221 5.144556 2.779509 4.438364 7.172862 36 37 38 39 40 36 H 0.000000 37 H 5.516828 0.000000 38 H 6.585410 2.201972 0.000000 39 H 8.301964 4.644943 2.446205 0.000000 40 H 6.531271 6.312988 4.946041 4.292166 0.000000 41 H 4.104479 4.787851 4.288546 4.944325 2.472277 42 H 2.671378 7.019457 8.423418 10.335523 8.856263 43 H 3.372039 6.050188 7.697730 9.818903 9.108946 41 42 43 41 H 0.000000 42 H 6.497317 0.000000 43 H 6.741207 1.779735 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356584 0.0584197 0.0556180 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0591078463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0239155733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001566 -0.000829 0.000452 Rot= 1.000000 0.000014 -0.000004 -0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2465 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 850. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609106 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011738 0.000006295 0.000010181 2 9 0.000000066 -0.000001241 -0.000003627 3 9 -0.000001022 -0.000006159 -0.000004990 4 8 -0.000006572 -0.000013655 0.000008379 5 1 0.000004082 0.000002323 -0.000006274 6 7 0.000002135 0.000003817 -0.000016173 7 7 0.000000926 -0.000012546 -0.000003540 8 7 -0.000000511 -0.000012256 -0.000009732 9 7 0.000001208 0.000001959 -0.000012891 10 7 0.000005687 0.000001023 0.000002423 11 6 -0.000003745 0.000011311 -0.000011585 12 6 -0.000003812 0.000009479 0.000024730 13 6 -0.000018673 -0.000002388 0.000010652 14 6 0.000003229 0.000019944 0.000001832 15 6 0.000009488 -0.000016439 0.000016595 16 6 0.000000466 0.000013025 -0.000002929 17 6 -0.000007145 0.000007372 -0.000005197 18 6 0.000004169 -0.000006409 0.000005212 19 6 -0.000000010 0.000007606 0.000006682 20 6 0.000002326 0.000010613 -0.000003170 21 6 0.000000640 -0.000007750 -0.000017432 22 6 0.000002391 -0.000006135 0.000010004 23 6 0.000011863 0.000002527 -0.000016473 24 6 -0.000010784 -0.000004754 0.000019519 25 6 0.000002347 0.000007110 -0.000002476 26 6 0.000002247 -0.000003924 -0.000009589 27 6 -0.000000933 0.000007141 0.000008818 28 6 0.000006366 -0.000006091 -0.000005078 29 6 0.000000666 0.000004535 0.000006724 30 6 0.000006595 -0.000010529 -0.000005032 31 6 -0.000002017 -0.000002800 0.000002660 32 1 -0.000001176 -0.000001116 -0.000003790 33 1 -0.000003897 -0.000000582 0.000001589 34 1 -0.000005720 -0.000000097 0.000001213 35 1 -0.000005180 0.000001457 0.000001536 36 1 0.000001249 0.000003034 0.000003168 37 1 0.000000360 -0.000003701 -0.000000813 38 1 -0.000000635 -0.000000907 -0.000000467 39 1 0.000001734 -0.000001036 -0.000000475 40 1 0.000003786 -0.000001566 0.000000720 41 1 0.000001727 0.000001355 0.000000895 42 1 0.000006921 0.000000034 -0.000000959 43 1 0.000000895 0.000000125 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024730 RMS 0.000007417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022263 RMS 0.000003926 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.04D-08 DEPred=-2.17D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.62D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00436 0.00591 0.00993 0.01125 Eigenvalues --- 0.01262 0.01551 0.01583 0.01698 0.01839 Eigenvalues --- 0.01851 0.01907 0.01997 0.02075 0.02118 Eigenvalues --- 0.02124 0.02181 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02230 0.02253 0.02258 0.02267 Eigenvalues --- 0.02292 0.02343 0.02396 0.02440 0.02505 Eigenvalues --- 0.02538 0.02574 0.02601 0.03613 0.05200 Eigenvalues --- 0.05491 0.05588 0.06144 0.06698 0.07609 Eigenvalues --- 0.07865 0.08392 0.09327 0.12028 0.12748 Eigenvalues --- 0.15812 0.15879 0.15953 0.15998 0.16001 Eigenvalues --- 0.16005 0.16007 0.16039 0.16087 0.16142 Eigenvalues --- 0.16355 0.16453 0.19776 0.21992 0.22042 Eigenvalues --- 0.22936 0.23000 0.23388 0.23680 0.23795 Eigenvalues --- 0.23910 0.24051 0.24959 0.24980 0.25032 Eigenvalues --- 0.25172 0.25349 0.25864 0.25881 0.27144 Eigenvalues --- 0.28257 0.28395 0.32542 0.33874 0.34885 Eigenvalues --- 0.35040 0.35267 0.35484 0.35760 0.35807 Eigenvalues --- 0.35878 0.35921 0.35950 0.36080 0.36195 Eigenvalues --- 0.36326 0.36432 0.36973 0.37736 0.40214 Eigenvalues --- 0.41277 0.41631 0.42230 0.42540 0.42960 Eigenvalues --- 0.43866 0.45280 0.46043 0.46179 0.46822 Eigenvalues --- 0.47210 0.47258 0.47446 0.48056 0.49492 Eigenvalues --- 0.50429 0.50963 0.52308 0.52521 0.54047 Eigenvalues --- 0.54448 0.54997 0.55880 0.56700 0.57861 Eigenvalues --- 0.61135 0.74301 1.28918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.16287512D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86008 -0.86008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093159 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33872 -0.00001 0.00005 -0.00003 0.00003 3.33874 R2 3.17002 -0.00001 0.00000 -0.00003 -0.00003 3.17000 R3 2.54894 0.00000 -0.00002 0.00001 -0.00001 2.54892 R4 2.60208 -0.00001 0.00004 -0.00001 0.00003 2.60211 R5 1.82364 -0.00001 -0.00001 -0.00000 -0.00001 1.82362 R6 2.66053 0.00001 0.00003 0.00002 0.00005 2.66058 R7 2.56484 0.00000 0.00001 -0.00000 0.00001 2.56484 R8 2.49016 0.00002 -0.00002 0.00002 0.00001 2.49016 R9 2.55377 0.00001 -0.00000 0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00001 0.00000 -0.00000 2.48889 R11 2.53988 -0.00002 0.00001 -0.00002 -0.00001 2.53986 R12 2.71934 0.00001 -0.00000 0.00002 0.00002 2.71935 R13 2.53292 -0.00000 -0.00004 0.00000 -0.00003 2.53289 R14 2.51930 0.00001 0.00001 0.00000 0.00001 2.51931 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03583 0.00000 -0.00000 0.00000 -0.00000 2.03583 R17 2.03322 0.00000 -0.00000 0.00000 -0.00000 2.03322 R18 2.92193 -0.00001 -0.00007 0.00000 -0.00007 2.92187 R19 2.04701 0.00000 -0.00001 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05592 R21 2.93991 -0.00001 -0.00001 -0.00003 -0.00003 2.93987 R22 2.78213 -0.00001 0.00003 -0.00002 0.00001 2.78214 R23 2.63451 0.00000 -0.00001 0.00000 -0.00000 2.63451 R24 2.62776 0.00001 0.00002 0.00001 0.00003 2.62779 R25 2.61313 0.00000 -0.00001 0.00000 -0.00000 2.61313 R26 2.03949 0.00000 -0.00000 0.00000 0.00000 2.03949 R27 2.63039 -0.00001 0.00002 -0.00001 0.00001 2.63040 R28 2.61634 0.00000 -0.00001 0.00001 0.00000 2.61634 R29 2.05231 0.00000 -0.00000 0.00000 0.00000 2.05231 R30 2.58103 -0.00000 -0.00003 0.00000 -0.00002 2.58101 R31 2.60196 0.00000 0.00001 -0.00000 0.00000 2.60196 R32 2.04220 0.00000 -0.00000 0.00001 0.00000 2.04220 R33 2.65195 0.00000 -0.00001 0.00001 0.00000 2.65195 R34 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00001 0.00001 -0.00001 -0.00000 2.77337 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00001 2.64016 R37 2.64204 -0.00001 0.00001 -0.00001 0.00000 2.64204 R38 2.61225 0.00001 0.00000 0.00001 0.00001 2.61226 R39 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04116 R40 2.64063 -0.00001 0.00000 -0.00001 -0.00000 2.64062 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 0.00000 2.64224 R43 2.69854 0.00000 -0.00001 0.00001 -0.00001 2.69853 R44 2.61010 0.00001 -0.00001 0.00001 0.00000 2.61010 R45 2.04089 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55284 0.00000 -0.00000 -0.00000 -0.00001 1.55283 A2 1.90683 -0.00000 -0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78504 0.00001 -0.00000 0.00002 0.00001 1.78506 A5 1.91586 -0.00000 0.00000 -0.00001 -0.00001 1.91585 A6 2.10701 0.00001 -0.00002 0.00002 -0.00000 2.10701 A7 2.25357 -0.00000 0.00004 -0.00001 0.00003 2.25361 A8 1.95727 -0.00000 0.00003 -0.00001 0.00002 1.95729 A9 2.01041 -0.00001 -0.00000 -0.00001 -0.00001 2.01040 A10 2.15088 0.00000 0.00001 -0.00000 0.00000 2.15089 A11 2.12186 0.00001 -0.00001 0.00002 0.00001 2.12187 A12 1.92450 0.00000 -0.00000 0.00001 0.00001 1.92450 A13 2.21960 0.00000 0.00001 0.00000 0.00001 2.21962 A14 2.13908 -0.00000 -0.00001 -0.00001 -0.00002 2.13906 A15 1.93019 -0.00000 -0.00001 -0.00000 -0.00001 1.93018 A16 1.87872 -0.00000 -0.00002 -0.00000 -0.00003 1.87869 A17 1.91747 -0.00000 0.00002 -0.00001 0.00001 1.91748 A18 1.92784 0.00001 0.00001 0.00003 0.00004 1.92787 A19 1.88810 0.00000 0.00001 0.00001 0.00002 1.88812 A20 1.92180 -0.00000 -0.00001 -0.00002 -0.00003 1.92177 A21 1.83139 -0.00000 -0.00003 0.00001 -0.00002 1.83137 A22 1.95227 0.00000 -0.00001 0.00001 0.00000 1.95227 A23 1.95689 -0.00000 -0.00001 -0.00003 -0.00004 1.95685 A24 1.91907 0.00000 0.00006 0.00001 0.00007 1.91914 A25 1.94944 0.00000 0.00012 -0.00001 0.00012 1.94956 A26 1.85652 -0.00001 -0.00012 0.00000 -0.00012 1.85640 A27 2.09240 0.00001 0.00001 0.00002 0.00004 2.09243 A28 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A29 2.06265 -0.00001 -0.00001 -0.00002 -0.00004 2.06261 A30 2.06544 0.00001 0.00001 0.00001 0.00002 2.06546 A31 2.13944 -0.00000 -0.00004 0.00001 -0.00003 2.13941 A32 2.07674 -0.00000 0.00003 -0.00002 0.00001 2.07675 A33 2.06184 -0.00000 0.00001 -0.00001 0.00000 2.06185 A34 2.08882 0.00000 0.00000 0.00001 0.00002 2.08883 A35 2.13159 -0.00000 -0.00001 -0.00001 -0.00002 2.13157 A36 2.08594 0.00000 0.00001 0.00001 0.00002 2.08597 A37 2.05562 -0.00000 -0.00003 -0.00001 -0.00004 2.05558 A38 2.14075 0.00000 0.00001 0.00000 0.00001 2.14077 A39 2.05586 -0.00000 -0.00002 -0.00002 -0.00003 2.05583 A40 2.03505 -0.00001 -0.00001 -0.00001 -0.00003 2.03502 A41 2.08667 0.00000 -0.00001 -0.00000 -0.00001 2.08666 A42 2.16053 0.00000 0.00002 0.00001 0.00004 2.16056 A43 2.22628 0.00000 0.00002 -0.00001 0.00001 2.22629 A44 2.04278 0.00000 -0.00004 0.00002 -0.00002 2.04276 A45 2.01408 -0.00000 0.00002 -0.00001 0.00001 2.01409 A46 1.96819 0.00000 -0.00002 0.00001 -0.00001 1.96818 A47 2.19329 0.00000 -0.00002 -0.00000 -0.00002 2.19327 A48 2.12037 -0.00000 0.00004 -0.00001 0.00003 2.12041 A49 1.95299 0.00000 0.00001 0.00001 0.00002 1.95301 A50 2.10037 -0.00000 -0.00004 -0.00001 -0.00006 2.10031 A51 2.22981 0.00000 0.00003 -0.00000 0.00003 2.22984 A52 1.99347 -0.00001 -0.00001 -0.00001 -0.00003 1.99344 A53 2.10110 0.00000 -0.00002 0.00000 -0.00001 2.10109 A54 2.18857 0.00001 0.00003 0.00001 0.00004 2.18861 A55 2.12091 -0.00000 0.00003 -0.00001 0.00001 2.12092 A56 2.07879 0.00000 -0.00001 0.00001 -0.00000 2.07879 A57 2.08348 0.00000 -0.00001 0.00001 -0.00001 2.08347 A58 2.10337 -0.00000 0.00001 -0.00000 0.00000 2.10337 A59 2.10805 0.00000 0.00002 -0.00000 0.00002 2.10807 A60 2.07175 0.00000 -0.00003 0.00000 -0.00002 2.07173 A61 2.08854 -0.00000 0.00000 -0.00000 0.00000 2.08855 A62 2.09992 -0.00000 -0.00000 -0.00000 -0.00001 2.09991 A63 2.09472 0.00000 -0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 -0.00001 0.00001 -0.00000 2.09888 A65 2.09153 -0.00000 -0.00000 -0.00000 -0.00001 2.09152 A66 2.09277 -0.00000 0.00001 -0.00000 0.00001 2.09278 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00001 -0.00000 0.00001 2.10437 A71 2.07940 0.00000 -0.00001 0.00001 0.00000 2.07940 A72 2.09942 -0.00000 -0.00000 -0.00001 -0.00001 2.09941 A73 3.14187 0.00000 -0.00002 0.00002 0.00000 3.14187 A74 3.14120 0.00000 -0.00004 0.00003 -0.00001 3.14119 D1 -0.00573 -0.00000 0.00003 -0.00013 -0.00010 -0.00583 D2 3.08070 -0.00000 -0.00005 -0.00002 -0.00007 3.08063 D3 0.00198 0.00000 -0.00001 0.00013 0.00012 0.00210 D4 3.13728 0.00000 0.00013 0.00004 0.00017 3.13745 D5 -2.85003 0.00000 -0.00017 0.00024 0.00007 -2.84996 D6 -0.76998 0.00001 -0.00012 0.00027 0.00014 -0.76984 D7 1.31390 0.00000 -0.00029 0.00025 -0.00004 1.31386 D8 0.00318 0.00000 -0.00001 -0.00006 -0.00007 0.00311 D9 3.13680 -0.00000 0.00001 0.00001 0.00002 3.13682 D10 -0.01133 -0.00000 0.00003 0.00002 0.00005 -0.01128 D11 3.13332 -0.00000 -0.00002 0.00001 -0.00000 3.13332 D12 -0.01282 0.00000 0.00002 -0.00005 -0.00003 -0.01285 D13 -3.04078 0.00000 -0.00019 -0.00002 -0.00021 -3.04099 D14 0.00596 -0.00000 -0.00001 0.00007 0.00006 0.00602 D15 -3.12780 0.00000 -0.00003 0.00000 -0.00003 -3.12783 D16 0.01599 0.00000 -0.00003 0.00002 -0.00001 0.01598 D17 -3.12849 0.00000 0.00001 0.00003 0.00003 -3.12846 D18 3.03160 0.00000 0.00020 -0.00001 0.00018 3.03179 D19 -0.11288 0.00000 0.00024 -0.00001 0.00023 -0.11265 D20 1.75940 0.00000 0.00017 -0.00005 0.00013 1.75953 D21 -0.34806 -0.00000 0.00019 -0.00008 0.00011 -0.34795 D22 -2.44076 0.00000 0.00020 -0.00005 0.00015 -2.44061 D23 -1.24421 0.00000 -0.00008 -0.00001 -0.00009 -1.24430 D24 2.93151 -0.00000 -0.00006 -0.00005 -0.00011 2.93140 D25 0.83881 0.00000 -0.00006 -0.00001 -0.00007 0.83874 D26 0.00802 0.00000 -0.00004 0.00009 0.00005 0.00807 D27 -3.08102 -0.00000 0.00003 -0.00001 0.00002 -3.08100 D28 -0.00659 0.00000 0.00004 0.00001 0.00005 -0.00654 D29 -3.13874 -0.00000 -0.00001 -0.00004 -0.00005 -3.13879 D30 1.21156 -0.00000 0.00001 0.00001 0.00002 1.21158 D31 -0.89061 -0.00000 0.00001 -0.00002 -0.00001 -0.89062 D32 -2.94748 0.00000 0.00005 -0.00003 0.00002 -2.94746 D33 -2.99365 0.00000 -0.00002 0.00002 -0.00000 -2.99366 D34 1.18736 -0.00000 -0.00002 -0.00001 -0.00003 1.18733 D35 -0.86951 0.00000 0.00001 -0.00001 0.00000 -0.86951 D36 -0.88910 0.00000 -0.00002 0.00002 -0.00000 -0.88910 D37 -2.99128 -0.00000 -0.00002 -0.00001 -0.00003 -2.99130 D38 1.23504 0.00000 0.00002 -0.00001 0.00000 1.23504 D39 -0.06892 -0.00000 0.00011 -0.00004 0.00008 -0.06884 D40 -3.12357 -0.00000 0.00012 -0.00010 0.00002 -3.12354 D41 1.95856 -0.00000 0.00010 -0.00001 0.00010 1.95866 D42 -1.09608 -0.00000 0.00011 -0.00007 0.00004 -1.09604 D43 -2.21101 0.00000 0.00021 -0.00001 0.00020 -2.21081 D44 1.01753 0.00000 0.00022 -0.00007 0.00015 1.01768 D45 0.10568 -0.00000 0.00004 -0.00014 -0.00009 0.10559 D46 -3.02614 -0.00000 0.00011 -0.00013 -0.00002 -3.02616 D47 -1.94430 -0.00000 0.00001 -0.00013 -0.00012 -1.94442 D48 1.20706 -0.00000 0.00008 -0.00012 -0.00004 1.20702 D49 2.24486 -0.00000 -0.00005 -0.00014 -0.00019 2.24466 D50 -0.88697 -0.00000 0.00001 -0.00013 -0.00012 -0.88709 D51 -3.08619 -0.00000 0.00003 -0.00009 -0.00006 -3.08625 D52 -0.00544 -0.00000 0.00001 -0.00004 -0.00003 -0.00546 D53 -0.02847 -0.00000 0.00002 -0.00002 -0.00000 -0.02847 D54 3.05228 0.00000 0.00001 0.00002 0.00003 3.05231 D55 0.03981 0.00000 -0.00002 0.00013 0.00010 0.03992 D56 3.13445 0.00001 -0.00004 0.00016 0.00012 3.13458 D57 -3.01626 0.00000 -0.00002 0.00006 0.00005 -3.01621 D58 0.07838 0.00000 -0.00003 0.00010 0.00007 0.07845 D59 3.13618 -0.00000 0.00001 -0.00002 -0.00001 3.13616 D60 -0.05203 -0.00000 -0.00001 -0.00006 -0.00007 -0.05210 D61 0.05319 -0.00000 0.00003 -0.00007 -0.00004 0.05314 D62 -3.13502 -0.00000 0.00000 -0.00010 -0.00010 -3.13512 D63 -3.10164 0.00000 -0.00001 0.00004 0.00003 -3.10161 D64 0.08355 0.00000 0.00002 0.00007 0.00008 0.08363 D65 0.08726 0.00000 0.00002 0.00007 0.00009 0.08735 D66 -3.01073 0.00000 0.00004 0.00010 0.00014 -3.01059 D67 -0.03837 -0.00000 -0.00003 0.00000 -0.00003 -0.03840 D68 3.05740 -0.00000 -0.00006 -0.00003 -0.00009 3.05732 D69 3.04926 -0.00000 0.00002 -0.00005 -0.00003 3.04923 D70 -0.04407 -0.00000 0.00004 -0.00009 -0.00005 -0.04412 D71 0.08607 -0.00000 0.00023 -0.00013 0.00010 0.08617 D72 -3.11518 -0.00000 0.00015 -0.00001 0.00014 -3.11504 D73 -3.06515 -0.00000 0.00017 -0.00014 0.00003 -3.06512 D74 0.01679 -0.00000 0.00009 -0.00002 0.00007 0.01685 D75 0.00214 -0.00000 -0.00001 -0.00011 -0.00013 0.00201 D76 3.13374 -0.00000 0.00004 -0.00006 -0.00002 3.13372 D77 -3.13258 -0.00000 -0.00017 -0.00002 -0.00018 -3.13276 D78 -0.00098 0.00000 -0.00011 0.00004 -0.00008 -0.00106 D79 -3.08502 -0.00000 -0.00148 -0.00003 -0.00151 -3.08653 D80 0.05753 -0.00000 -0.00143 -0.00003 -0.00146 0.05607 D81 0.06713 -0.00000 -0.00153 -0.00008 -0.00162 0.06552 D82 -3.07351 -0.00000 -0.00149 -0.00008 -0.00157 -3.07507 D83 -3.13849 0.00000 0.00001 0.00000 0.00002 -3.13847 D84 0.00790 -0.00000 -0.00010 -0.00000 -0.00010 0.00780 D85 0.00215 -0.00000 -0.00003 0.00000 -0.00003 0.00212 D86 -3.13465 -0.00000 -0.00014 -0.00001 -0.00015 -3.13479 D87 3.13867 -0.00000 -0.00001 -0.00000 -0.00002 3.13865 D88 -0.00150 0.00000 -0.00002 -0.00000 -0.00002 -0.00152 D89 -0.00199 0.00000 0.00003 -0.00000 0.00003 -0.00196 D90 3.14103 0.00000 0.00002 0.00000 0.00002 3.14105 D91 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00067 D92 -3.14091 -0.00000 -0.00003 -0.00000 -0.00003 -3.14094 D93 3.13621 0.00000 0.00012 0.00001 0.00013 3.13634 D94 -0.00402 0.00000 0.00008 0.00001 0.00009 -0.00394 D95 -0.00096 -0.00000 0.00001 -0.00000 0.00000 -0.00095 D96 3.14097 -0.00000 -0.00001 -0.00000 -0.00001 3.14096 D97 3.13928 0.00000 0.00004 0.00000 0.00004 3.13932 D98 -0.00198 -0.00000 0.00003 -0.00000 0.00003 -0.00195 D99 0.00111 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D102 0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 D103 0.00037 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14047 -0.00000 -0.00002 0.00000 -0.00002 -3.14049 D106 -0.00032 -0.00000 -0.00001 -0.00000 -0.00002 -0.00034 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005664 0.000006 NO RMS Displacement 0.000932 0.000004 NO Predicted change in Energy=-1.581434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233138 5.343941 7.762152 2 9 0 -0.193280 7.364967 1.410280 3 9 0 2.990668 10.101244 4.849536 4 8 0 2.753888 5.899458 5.089425 5 1 0 1.810631 5.708457 5.018380 6 7 0 4.878146 6.223688 1.534272 7 7 0 4.822602 8.231714 2.565326 8 7 0 4.702861 7.230106 3.464610 9 7 0 1.899665 7.716791 8.766825 10 7 0 -0.130040 9.169328 15.926712 11 6 0 4.928768 7.575841 1.428129 12 6 0 4.726369 6.045027 2.830991 13 6 0 4.436411 7.513890 4.849980 14 6 0 2.940529 7.292475 5.172477 15 6 0 2.057029 8.057445 4.145589 16 6 0 1.276691 7.346544 3.234949 17 6 0 0.555271 8.057234 2.293336 18 6 0 0.538805 9.448876 2.269142 19 6 0 1.344616 10.155916 3.145287 20 6 0 2.095309 9.443180 4.036304 21 6 0 2.585757 7.821152 6.499936 22 6 0 2.230026 7.105067 7.620884 23 6 0 1.795438 5.502675 9.373734 24 6 0 1.660031 6.848050 9.749265 25 6 0 1.278897 7.323799 11.084280 26 6 0 1.085689 6.438388 12.147594 27 6 0 0.723236 6.908974 13.395816 28 6 0 0.549954 8.281306 13.594025 29 6 0 0.742829 9.175743 12.536772 30 6 0 1.104716 8.695152 11.293469 31 6 0 0.174798 8.771345 14.881778 32 1 0 5.053919 8.090206 0.489845 33 1 0 4.633572 5.108076 3.351704 34 1 0 1.258303 6.267919 3.203064 35 1 0 -0.146584 9.935027 1.581124 36 1 0 2.593606 8.895211 6.619191 37 1 0 1.646993 4.628608 9.986003 38 1 0 1.220224 5.375147 12.013038 39 1 0 0.575329 6.221838 14.215541 40 1 0 0.608026 10.235530 12.695053 41 1 0 1.255484 9.376039 10.469254 42 1 0 4.714756 8.544557 5.033376 43 1 0 5.021925 6.850074 5.482555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093542 0.000000 3 F 5.629308 5.427082 0.000000 4 O 2.779074 4.936560 4.215283 0.000000 5 H 2.799941 4.447255 4.551655 0.965020 0.000000 6 N 6.823233 5.199736 5.439576 4.154119 4.670559 7 N 6.484718 5.219622 3.474010 4.011243 4.632092 8 N 5.303397 5.311370 3.618433 2.865160 3.618648 9 N 2.598267 7.656564 4.713921 4.189949 4.253489 10 N 9.320849 14.628278 11.546042 11.681433 11.607563 11 C 7.236549 5.126418 4.673320 4.576620 5.108797 12 C 5.569926 5.288063 4.851812 3.002065 3.660530 13 C 4.247804 5.769553 2.963878 2.344057 3.191029 14 C 3.317168 4.896952 2.827718 1.407916 1.951801 15 C 4.524781 3.609063 2.354641 2.456287 2.517979 16 C 5.041902 2.343197 3.623945 2.777634 2.479727 17 C 6.331283 1.348833 4.079619 4.160291 3.810321 18 C 7.063597 2.369867 3.618790 5.045686 4.813167 19 C 6.727557 3.628329 2.370009 4.887040 4.848251 20 C 5.541183 4.056182 1.376976 3.755098 3.872166 21 C 2.802517 5.816851 2.843693 2.389711 2.694310 22 C 1.766786 6.671699 4.151628 2.852405 2.983192 23 C 1.677490 8.416634 6.560775 4.408103 4.360239 24 C 2.557228 8.558075 6.030025 4.879597 4.868534 25 C 3.983333 9.785462 7.036788 6.335821 6.299778 26 C 4.663320 10.852845 8.384933 7.272626 7.203057 27 C 6.038816 12.029174 9.400571 8.610390 8.532590 28 C 6.743290 12.240740 9.259338 9.102678 9.041600 29 C 6.300851 11.311677 8.062439 8.381013 8.347962 30 C 4.997414 10.056421 6.859896 7.001845 6.985370 31 C 8.165349 13.549710 10.504457 10.525665 10.456760 32 H 8.269536 5.376455 5.225724 5.589781 6.057993 33 H 5.026905 5.671083 5.465744 2.679397 3.332756 34 H 4.752823 2.554346 4.517338 2.435343 1.978241 35 H 8.058924 2.576156 4.533486 6.083316 5.788723 36 H 3.748042 6.102552 2.178038 3.367553 3.651170 37 H 2.408481 9.187889 7.624860 5.178490 5.086268 38 H 4.370011 10.880068 8.762775 7.110798 7.027440 39 H 6.720511 12.879140 10.421406 9.388081 9.293939 40 H 7.134574 11.671689 8.200436 9.013980 8.992883 41 H 4.953990 9.391929 5.926045 6.578327 6.593282 42 H 4.883502 6.213459 2.330139 3.293128 4.059265 43 H 3.904143 6.636784 3.885463 2.490424 3.439645 6 7 8 9 10 6 N 0.000000 7 N 2.257947 0.000000 8 N 2.183989 1.351395 0.000000 9 N 7.963073 6.875122 6.017330 0.000000 10 N 15.520987 14.280561 13.506350 7.582449 0.000000 11 C 1.357257 1.317064 2.077937 7.940516 15.438252 12 C 1.317738 2.204867 1.344038 6.783744 14.312368 13 C 3.585201 2.425708 1.439020 4.670966 12.094914 14 C 4.258310 3.349867 2.454896 3.766003 11.340394 15 C 4.259148 3.189984 2.854583 4.636446 12.033885 16 C 4.138065 3.715563 3.435832 5.579143 12.898925 17 C 4.756607 4.279549 4.388453 6.620375 13.695815 18 C 5.456349 4.463196 4.867385 6.860900 13.676794 19 C 5.526629 4.016877 4.465439 6.152975 12.903983 20 C 4.936545 3.327094 3.467544 5.039497 12.099958 21 C 5.697786 4.544579 3.747622 2.370738 9.902385 22 C 6.695985 5.792189 4.837888 1.340345 8.877942 23 C 8.454591 7.935099 6.808441 2.298154 7.751989 24 C 8.844897 7.970280 6.992973 1.333163 6.837655 25 C 10.264866 9.271177 8.354141 2.431129 5.370310 26 C 11.272596 10.440326 9.439542 3.704925 4.818481 27 C 12.586863 11.655641 10.703709 4.843977 3.498959 28 C 12.977082 11.827518 10.998032 5.044031 2.586968 29 C 12.119013 10.815058 10.088185 4.204677 3.500519 30 C 10.751224 9.498312 8.739796 2.823661 4.818341 31 C 14.379428 13.175290 12.378630 6.440488 1.158967 32 H 2.146070 2.093121 3.116447 8.865504 16.319767 33 H 2.146500 3.226645 2.126160 6.603271 14.046943 34 H 3.986237 4.119155 3.585971 5.784982 13.123905 35 H 6.246931 5.344412 5.863551 7.793717 14.366018 36 H 6.181630 4.673593 4.144021 2.546088 9.701718 37 H 9.187839 8.839305 7.657329 3.329731 7.685571 38 H 11.131260 10.506968 9.415161 4.059906 5.615681 39 H 13.391371 12.562104 11.560089 5.803211 3.480424 40 H 12.605230 11.152995 10.535717 4.841834 3.482118 41 H 10.143712 8.746764 8.096571 2.462993 5.634381 42 H 4.202007 2.490135 2.046693 4.748534 11.938473 43 H 4.000246 3.234020 2.078059 4.613690 11.874430 11 12 13 14 15 11 C 0.000000 12 C 2.086235 0.000000 13 C 3.457646 2.513553 0.000000 14 C 4.248945 3.198111 1.546186 0.000000 15 C 3.982890 3.592126 2.540290 1.555715 0.000000 16 C 4.081034 3.709098 3.552486 2.554466 1.394121 17 C 4.484172 4.662200 4.679198 3.816250 2.384559 18 C 4.846373 5.425638 5.059270 4.341393 2.786061 19 C 4.738309 5.332396 4.409702 3.854314 2.431403 20 C 4.279956 4.463486 3.140858 2.575038 1.390565 21 C 5.592237 4.604129 2.498337 1.472247 2.424528 22 C 6.771636 5.504407 3.565555 2.556293 3.607578 23 C 8.789107 7.189714 5.611067 4.707990 5.824841 24 C 8.969706 7.609849 5.670505 4.773277 5.746427 25 C 10.326002 9.035325 6.990889 6.140962 7.020623 26 C 11.444212 10.010414 8.101803 7.267885 8.221735 27 C 12.702627 11.330799 9.337286 8.525653 9.416193 28 C 12.949159 11.759519 9.599573 8.809943 9.570492 29 C 11.978469 10.948615 8.688560 7.912611 8.566776 30 C 10.639603 9.578782 7.349430 6.542495 7.239181 31 C 14.318873 13.167045 10.971759 10.203276 10.923286 32 H 1.077317 3.125862 4.441197 5.199023 4.727250 33 H 3.142792 1.075932 2.841064 3.309563 3.995948 34 H 4.281749 3.495083 3.790138 2.785352 2.174563 35 H 5.598961 6.359241 6.127900 5.423206 3.867520 36 H 5.843016 5.198335 2.904149 2.186801 2.666171 37 H 9.627743 7.917260 6.518009 5.651500 6.784945 38 H 11.429639 9.851487 8.138027 7.309505 8.354144 39 H 13.575849 12.119010 10.212301 9.408371 10.342573 40 H 12.356631 11.481324 9.143798 8.407811 8.940749 41 H 9.923490 9.026946 6.720278 5.936030 6.509216 42 H 3.739254 3.331409 1.083229 2.175992 2.844108 43 H 4.119925 2.786799 1.087948 2.150367 3.469269 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428385 1.391950 0.000000 19 C 2.811623 2.398615 1.384509 0.000000 20 C 2.389181 2.707490 2.354908 1.365812 0.000000 21 C 3.549514 4.676975 4.973843 4.271443 2.990151 22 C 4.494840 5.665173 6.082335 5.488406 4.281838 23 C 6.430679 7.628618 8.223554 7.787775 6.641209 24 C 6.544598 7.633708 7.998355 7.392834 6.289841 25 C 7.849364 8.851116 9.097820 8.429283 7.404881 26 C 8.960830 10.000420 10.341466 9.743130 8.708682 27 C 10.185333 11.162965 11.414376 10.770427 9.793123 28 C 10.426523 11.302911 11.384915 10.645269 9.751313 29 C 9.494993 10.306028 10.273288 9.461652 8.611543 30 C 8.172396 9.039426 9.073413 8.281560 7.362558 31 C 11.785281 12.614419 12.636064 11.875635 11.034674 32 H 4.728222 4.846803 5.039656 5.007741 4.812617 33 H 4.036461 5.142976 6.064783 6.028311 5.069969 34 H 1.079253 2.126854 3.392400 3.889385 3.387795 35 H 3.385424 2.127429 1.086035 2.172344 3.360938 36 H 3.947876 4.854898 4.842692 3.900943 2.686983 37 H 7.287045 8.492612 9.165860 8.799884 7.666812 38 H 8.996913 10.104868 10.583152 10.075130 8.996831 39 H 11.060302 12.062672 12.374634 11.773670 10.784445 40 H 9.913976 10.627487 10.455775 9.578462 8.821211 41 H 7.513619 8.311148 8.231692 7.365910 6.487885 42 H 4.060771 5.004659 5.088943 4.185594 2.943328 43 H 4.396020 5.619551 6.097389 5.469371 4.169044 21 22 23 24 25 21 C 0.000000 22 C 1.376897 0.000000 23 C 3.776063 2.414334 0.000000 24 C 3.515968 2.218323 1.403351 0.000000 25 C 4.792853 3.598277 2.551328 1.467605 0.000000 26 C 6.004854 4.716468 3.012242 2.499935 1.397111 27 C 7.200987 5.971491 4.393682 3.765452 2.413305 28 C 7.394750 6.315425 5.204121 4.250725 2.783343 29 C 6.455593 5.537635 4.960264 3.745611 2.413876 30 C 5.092672 4.157231 3.788718 2.470773 1.398108 31 C 8.773303 7.727937 6.606756 5.678702 4.211344 32 H 6.502724 7.732826 9.810020 9.939733 11.272986 33 H 4.633109 5.290644 6.669000 7.266240 8.715274 34 H 3.878664 4.600239 6.241096 6.584124 7.951658 35 H 6.010730 7.080653 9.172893 8.916940 9.957936 36 H 1.080688 2.083313 4.442283 3.854841 4.912720 37 H 4.819364 3.473696 1.077452 2.232070 2.933557 38 H 6.184004 4.827354 2.704267 2.736337 2.159463 39 H 8.132047 6.856210 5.044696 4.638571 3.393247 40 H 6.936866 6.178825 5.902629 4.610792 3.394531 41 H 4.465734 3.770975 4.061362 2.659467 2.142544 42 H 2.684539 3.865386 6.050964 5.869335 7.064617 43 H 2.813001 3.525929 5.231346 5.432049 6.753813 26 27 28 29 30 26 C 0.000000 27 C 1.382346 0.000000 28 C 2.403231 1.397358 0.000000 29 C 2.786059 2.424167 1.398214 0.000000 30 C 2.413063 2.784928 2.402413 1.381207 0.000000 31 C 3.707853 2.444850 1.428001 2.446477 3.707629 32 H 12.424913 13.664341 13.857913 12.841041 11.518700 33 H 9.577311 10.927861 11.473904 10.772617 9.401679 34 H 8.947820 10.226898 10.607900 9.789753 8.448059 35 H 11.198003 12.227042 12.146182 11.017885 9.870800 36 H 6.234825 7.305209 7.293950 6.206596 4.909755 37 H 2.874516 4.204785 5.250097 5.291537 4.305846 38 H 1.080133 2.124076 3.375580 3.866101 3.399052 39 H 2.140973 1.079806 2.151356 3.401746 3.864718 40 H 3.866027 3.401518 2.151863 1.079988 2.141006 41 H 3.387543 3.864514 3.385322 2.139524 1.079661 42 H 8.259429 9.409451 9.523633 8.513257 7.227989 43 H 7.751528 9.005659 9.372454 8.572128 7.246761 31 32 33 34 35 31 C 0.000000 32 H 15.211755 0.000000 33 H 12.893518 4.154519 0.000000 34 H 11.993060 5.008891 3.572082 0.000000 35 H 13.355330 5.624899 7.020278 4.248774 0.000000 36 H 8.610245 6.653575 5.401881 4.511721 5.828549 37 H 6.580139 10.666153 7.291329 6.989040 10.100347 38 H 4.566918 12.443984 9.313484 8.855176 11.466713 39 H 2.665386 14.558273 11.650441 11.033732 13.188535 40 H 2.667075 13.165694 11.392716 10.308378 11.143570 41 H 4.583002 10.755002 8.960273 7.903033 9.015382 42 H 10.846827 4.578771 3.826750 4.525505 6.122424 43 H 10.748549 5.144522 2.779551 4.438450 7.172976 36 37 38 39 40 36 H 0.000000 37 H 5.516829 0.000000 38 H 6.585637 2.201891 0.000000 39 H 8.302103 4.644980 2.446180 0.000000 40 H 6.531086 6.313159 4.946035 4.292165 0.000000 41 H 4.104236 4.787996 4.288549 4.944317 2.472268 42 H 2.671524 7.019568 8.424524 10.336442 8.855841 43 H 3.372130 6.050299 7.699062 9.819977 9.108455 41 42 43 41 H 0.000000 42 H 6.496667 0.000000 43 H 6.740455 1.779716 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356254 0.0584210 0.0556202 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0553939111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0202021233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001291 -0.000721 0.000398 Rot= 1.000000 0.000012 -0.000004 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2398 2171. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609108 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001249 0.000011750 0.000007634 2 9 -0.000001809 -0.000001391 -0.000005215 3 9 -0.000006403 -0.000010583 -0.000007970 4 8 0.000000954 -0.000001505 0.000005044 5 1 -0.000002495 0.000001674 -0.000006921 6 7 0.000008729 0.000004773 -0.000013480 7 7 0.000009388 -0.000005216 -0.000000700 8 7 0.000003081 -0.000007924 -0.000011082 9 7 0.000002170 0.000007316 -0.000002438 10 7 0.000007004 -0.000000397 -0.000000942 11 6 -0.000016858 0.000004096 -0.000008250 12 6 -0.000007665 0.000005853 0.000023150 13 6 -0.000013680 0.000002803 0.000005571 14 6 -0.000009743 -0.000000949 0.000009585 15 6 0.000006205 -0.000003134 0.000008269 16 6 0.000000438 0.000003871 -0.000001284 17 6 -0.000002533 0.000011959 0.000002911 18 6 0.000000170 -0.000008707 0.000001094 19 6 -0.000005566 0.000006597 -0.000000614 20 6 0.000016503 0.000007671 0.000011563 21 6 0.000005423 -0.000000889 -0.000021013 22 6 -0.000001815 -0.000018465 0.000001688 23 6 0.000000715 -0.000003323 -0.000010098 24 6 -0.000003948 -0.000001251 0.000013807 25 6 0.000002537 0.000006765 -0.000003535 26 6 0.000000723 -0.000001946 -0.000003063 27 6 0.000000749 0.000005422 0.000003146 28 6 0.000007101 -0.000005583 -0.000006561 29 6 0.000001269 0.000000722 0.000006254 30 6 0.000004737 -0.000007806 -0.000004112 31 6 -0.000004296 -0.000000006 0.000007475 32 1 -0.000000594 -0.000000753 -0.000003173 33 1 -0.000002686 -0.000002264 0.000000144 34 1 -0.000006503 -0.000000134 -0.000002330 35 1 -0.000003490 0.000003979 0.000001172 36 1 0.000002044 0.000003558 0.000004355 37 1 -0.000000523 -0.000002670 -0.000000448 38 1 -0.000000024 -0.000001809 -0.000001147 39 1 0.000001535 -0.000001546 0.000000782 40 1 0.000003485 -0.000000227 0.000001136 41 1 0.000001944 0.000001252 0.000000711 42 1 0.000004332 0.000001074 0.000000192 43 1 0.000000641 -0.000002659 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023150 RMS 0.000006446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017269 RMS 0.000003455 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.05D-08 DEPred=-1.58D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.21D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00075 0.00429 0.00578 0.00820 0.01134 Eigenvalues --- 0.01260 0.01548 0.01589 0.01712 0.01839 Eigenvalues --- 0.01857 0.01918 0.01959 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02210 0.02223 Eigenvalues --- 0.02225 0.02235 0.02250 0.02253 0.02259 Eigenvalues --- 0.02277 0.02334 0.02368 0.02483 0.02505 Eigenvalues --- 0.02551 0.02589 0.03000 0.03616 0.05280 Eigenvalues --- 0.05507 0.05613 0.06144 0.06639 0.07820 Eigenvalues --- 0.08003 0.08375 0.09208 0.12041 0.12749 Eigenvalues --- 0.15812 0.15926 0.15942 0.15985 0.16001 Eigenvalues --- 0.16004 0.16007 0.16033 0.16085 0.16131 Eigenvalues --- 0.16307 0.17214 0.19753 0.22035 0.22127 Eigenvalues --- 0.22969 0.23066 0.23265 0.23649 0.23784 Eigenvalues --- 0.23938 0.24049 0.24919 0.24982 0.25046 Eigenvalues --- 0.25211 0.25309 0.25800 0.25874 0.27593 Eigenvalues --- 0.28219 0.28426 0.32400 0.33870 0.34851 Eigenvalues --- 0.34918 0.35402 0.35497 0.35765 0.35809 Eigenvalues --- 0.35877 0.35923 0.35949 0.36103 0.36189 Eigenvalues --- 0.36323 0.36462 0.36797 0.38183 0.40332 Eigenvalues --- 0.41325 0.41721 0.42214 0.42532 0.42963 Eigenvalues --- 0.43791 0.45333 0.46053 0.46223 0.46948 Eigenvalues --- 0.47018 0.47296 0.47368 0.48144 0.49477 Eigenvalues --- 0.50207 0.51205 0.52357 0.52503 0.54129 Eigenvalues --- 0.54580 0.55299 0.56001 0.57272 0.60049 Eigenvalues --- 0.60807 0.69243 1.29101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.32638337D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86075 -0.86075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087848 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33874 -0.00001 0.00002 -0.00003 -0.00000 3.33874 R2 3.17000 -0.00001 -0.00002 -0.00001 -0.00003 3.16997 R3 2.54892 0.00001 -0.00001 0.00001 -0.00000 2.54892 R4 2.60211 -0.00001 0.00002 -0.00002 0.00000 2.60211 R5 1.82362 0.00000 -0.00001 0.00000 -0.00001 1.82361 R6 2.66058 0.00000 0.00004 -0.00001 0.00004 2.66061 R7 2.56484 -0.00000 0.00001 -0.00000 0.00001 2.56485 R8 2.49016 0.00002 0.00001 0.00001 0.00002 2.49018 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 -0.00000 2.48889 R11 2.53986 -0.00001 -0.00001 -0.00001 -0.00002 2.53984 R12 2.71935 0.00001 0.00002 0.00001 0.00002 2.71938 R13 2.53289 0.00000 -0.00003 0.00001 -0.00002 2.53287 R14 2.51931 0.00001 0.00001 0.00001 0.00002 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03583 0.00000 -0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92187 -0.00000 -0.00006 0.00001 -0.00005 2.92182 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05592 0.00000 -0.00000 0.00000 -0.00000 2.05592 R21 2.93987 -0.00001 -0.00003 -0.00001 -0.00004 2.93983 R22 2.78214 -0.00001 0.00001 -0.00001 -0.00000 2.78214 R23 2.63451 0.00001 -0.00000 0.00000 0.00000 2.63451 R24 2.62779 -0.00000 0.00002 -0.00000 0.00002 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03949 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00001 0.00001 -0.00001 0.00000 2.63041 R28 2.61634 0.00000 0.00000 0.00000 0.00001 2.61635 R29 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R30 2.58101 0.00001 -0.00002 0.00001 -0.00001 2.58100 R31 2.60196 0.00001 0.00000 0.00001 0.00001 2.60197 R32 2.04220 0.00000 0.00000 0.00000 0.00001 2.04221 R33 2.65195 0.00000 0.00000 0.00001 0.00001 2.65195 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77337 -0.00001 -0.00000 -0.00001 -0.00001 2.77336 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64015 R37 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R38 2.61226 0.00000 0.00001 0.00000 0.00001 2.61227 R39 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00001 2.64062 R41 2.04054 0.00000 -0.00000 0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 0.00000 2.64224 R43 2.69853 0.00001 -0.00001 0.00001 0.00000 2.69853 R44 2.61010 0.00000 0.00000 0.00000 0.00001 2.61011 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04026 0.00000 -0.00000 0.00000 -0.00000 2.04026 A1 1.55283 0.00000 -0.00001 0.00001 0.00001 1.55284 A2 1.90683 -0.00000 0.00000 -0.00001 -0.00001 1.90682 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78885 A4 1.78506 0.00001 0.00001 0.00000 0.00001 1.78507 A5 1.91585 0.00000 -0.00001 0.00001 0.00000 1.91585 A6 2.10701 0.00001 -0.00000 0.00001 0.00001 2.10702 A7 2.25361 -0.00001 0.00003 -0.00002 0.00000 2.25361 A8 1.95729 -0.00000 0.00002 0.00001 0.00002 1.95731 A9 2.01040 -0.00001 -0.00001 -0.00000 -0.00002 2.01038 A10 2.15089 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12187 0.00000 0.00001 0.00001 0.00002 2.12189 A12 1.92450 -0.00000 0.00001 -0.00001 -0.00000 1.92450 A13 2.21962 0.00000 0.00001 0.00000 0.00001 2.21963 A14 2.13906 0.00000 -0.00002 0.00001 -0.00001 2.13905 A15 1.93018 0.00000 -0.00001 0.00000 -0.00001 1.93017 A16 1.87869 -0.00000 -0.00002 0.00001 -0.00002 1.87867 A17 1.91748 -0.00000 0.00001 -0.00002 -0.00001 1.91748 A18 1.92787 0.00000 0.00003 0.00001 0.00004 1.92791 A19 1.88812 0.00000 0.00002 0.00000 0.00002 1.88814 A20 1.92177 -0.00000 -0.00002 -0.00000 -0.00003 1.92175 A21 1.83137 0.00000 -0.00002 0.00001 -0.00001 1.83136 A22 1.95227 0.00000 0.00000 -0.00001 -0.00001 1.95226 A23 1.95685 0.00000 -0.00003 0.00004 0.00001 1.95686 A24 1.91914 0.00000 0.00006 -0.00002 0.00004 1.91918 A25 1.94956 -0.00000 0.00010 -0.00004 0.00006 1.94963 A26 1.85640 -0.00000 -0.00010 0.00001 -0.00009 1.85631 A27 2.09243 0.00001 0.00003 0.00001 0.00004 2.09247 A28 2.12498 -0.00001 0.00000 -0.00001 -0.00001 2.12498 A29 2.06261 -0.00000 -0.00003 0.00000 -0.00003 2.06258 A30 2.06546 0.00000 0.00002 -0.00000 0.00002 2.06548 A31 2.13941 0.00000 -0.00002 0.00002 -0.00001 2.13940 A32 2.07675 -0.00001 0.00001 -0.00001 -0.00001 2.07674 A33 2.06185 -0.00000 0.00000 -0.00001 -0.00000 2.06185 A34 2.08883 0.00000 0.00001 0.00001 0.00002 2.08885 A35 2.13157 0.00000 -0.00002 0.00000 -0.00002 2.13155 A36 2.08597 0.00000 0.00002 -0.00000 0.00002 2.08598 A37 2.05558 -0.00000 -0.00003 0.00001 -0.00003 2.05555 A38 2.14077 -0.00000 0.00001 -0.00000 0.00001 2.14078 A39 2.05583 -0.00000 -0.00003 0.00000 -0.00003 2.05580 A40 2.03502 -0.00000 -0.00002 -0.00000 -0.00003 2.03499 A41 2.08666 0.00001 -0.00001 0.00001 0.00000 2.08666 A42 2.16056 -0.00000 0.00003 -0.00001 0.00002 2.16059 A43 2.22629 0.00001 0.00001 0.00004 0.00005 2.22633 A44 2.04276 -0.00000 -0.00002 -0.00000 -0.00002 2.04274 A45 2.01409 -0.00001 0.00001 -0.00003 -0.00003 2.01407 A46 1.96818 0.00000 -0.00001 -0.00001 -0.00001 1.96816 A47 2.19327 0.00001 -0.00002 0.00003 0.00002 2.19328 A48 2.12041 -0.00001 0.00003 -0.00003 -0.00000 2.12040 A49 1.95301 0.00000 0.00002 -0.00001 0.00001 1.95302 A50 2.10031 -0.00000 -0.00005 0.00000 -0.00005 2.10026 A51 2.22984 0.00000 0.00003 0.00001 0.00003 2.22988 A52 1.99344 -0.00000 -0.00002 -0.00001 -0.00003 1.99341 A53 2.10109 -0.00000 -0.00001 -0.00000 -0.00001 2.10108 A54 2.18861 0.00000 0.00003 0.00001 0.00004 2.18865 A55 2.12092 -0.00000 0.00001 -0.00001 0.00000 2.12093 A56 2.07879 0.00000 -0.00000 0.00000 0.00000 2.07879 A57 2.08347 0.00000 -0.00001 0.00000 -0.00000 2.08347 A58 2.10337 -0.00000 0.00000 -0.00000 0.00000 2.10337 A59 2.10807 -0.00000 0.00002 -0.00000 0.00001 2.10809 A60 2.07173 0.00000 -0.00002 0.00000 -0.00002 2.07172 A61 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A62 2.09991 -0.00000 -0.00001 0.00000 -0.00001 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00001 2.09473 A64 2.09888 0.00000 -0.00000 0.00000 0.00000 2.09888 A65 2.09152 -0.00000 -0.00000 0.00000 -0.00000 2.09152 A66 2.09278 -0.00000 0.00001 -0.00000 0.00000 2.09278 A67 2.08772 -0.00000 -0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00001 -0.00000 0.00001 2.10438 A71 2.07940 0.00000 0.00000 0.00001 0.00001 2.07941 A72 2.09941 -0.00000 -0.00001 -0.00000 -0.00001 2.09940 A73 3.14187 0.00000 0.00000 0.00002 0.00002 3.14189 A74 3.14119 0.00000 -0.00001 0.00004 0.00003 3.14122 D1 -0.00583 0.00000 -0.00009 0.00023 0.00014 -0.00570 D2 3.08063 0.00000 -0.00006 0.00016 0.00010 3.08073 D3 0.00210 -0.00000 0.00011 -0.00022 -0.00012 0.00199 D4 3.13745 -0.00000 0.00015 -0.00007 0.00008 3.13753 D5 -2.84996 0.00000 0.00006 0.00023 0.00029 -2.84966 D6 -0.76984 0.00000 0.00012 0.00021 0.00033 -0.76952 D7 1.31386 0.00000 -0.00003 0.00024 0.00021 1.31407 D8 0.00311 0.00001 -0.00006 0.00021 0.00015 0.00326 D9 3.13682 -0.00000 0.00002 -0.00003 -0.00001 3.13681 D10 -0.01128 -0.00000 0.00004 -0.00011 -0.00007 -0.01135 D11 3.13332 -0.00000 -0.00000 -0.00006 -0.00007 3.13325 D12 -0.01285 0.00000 -0.00002 0.00013 0.00011 -0.01274 D13 -3.04099 0.00000 -0.00018 0.00017 -0.00001 -3.04100 D14 0.00602 -0.00001 0.00005 -0.00021 -0.00016 0.00586 D15 -3.12783 0.00000 -0.00002 0.00002 -0.00001 -3.12783 D16 0.01598 -0.00000 -0.00001 -0.00001 -0.00002 0.01595 D17 -3.12846 -0.00000 0.00003 -0.00005 -0.00003 -3.12848 D18 3.03179 -0.00000 0.00016 -0.00005 0.00011 3.03189 D19 -0.11265 -0.00000 0.00020 -0.00009 0.00010 -0.11254 D20 1.75953 0.00000 0.00011 -0.00006 0.00005 1.75958 D21 -0.34795 -0.00000 0.00009 -0.00008 0.00002 -0.34794 D22 -2.44061 -0.00000 0.00013 -0.00007 0.00006 -2.44055 D23 -1.24430 0.00000 -0.00008 -0.00002 -0.00009 -1.24439 D24 2.93140 -0.00000 -0.00009 -0.00003 -0.00013 2.93128 D25 0.83874 0.00000 -0.00006 -0.00002 -0.00008 0.83866 D26 0.00807 -0.00000 0.00004 -0.00016 -0.00012 0.00795 D27 -3.08100 -0.00000 0.00002 -0.00010 -0.00008 -3.08109 D28 -0.00654 0.00000 0.00004 -0.00001 0.00003 -0.00651 D29 -3.13879 0.00000 -0.00004 0.00005 0.00000 -3.13879 D30 1.21158 -0.00000 0.00001 -0.00007 -0.00006 1.21152 D31 -0.89062 -0.00000 -0.00001 -0.00005 -0.00006 -0.89068 D32 -2.94746 0.00000 0.00002 -0.00003 -0.00001 -2.94747 D33 -2.99366 -0.00000 -0.00000 -0.00005 -0.00006 -2.99371 D34 1.18733 -0.00000 -0.00003 -0.00004 -0.00006 1.18727 D35 -0.86951 0.00000 0.00000 -0.00001 -0.00001 -0.86953 D36 -0.88910 -0.00000 -0.00000 -0.00005 -0.00005 -0.88916 D37 -2.99130 -0.00000 -0.00002 -0.00004 -0.00006 -2.99136 D38 1.23504 0.00000 0.00000 -0.00001 -0.00001 1.23503 D39 -0.06884 0.00000 0.00007 0.00004 0.00011 -0.06873 D40 -3.12354 0.00000 0.00002 0.00000 0.00003 -3.12352 D41 1.95866 0.00000 0.00008 0.00004 0.00012 1.95878 D42 -1.09604 0.00000 0.00004 -0.00000 0.00003 -1.09601 D43 -2.21081 -0.00000 0.00018 -0.00001 0.00016 -2.21064 D44 1.01768 -0.00000 0.00013 -0.00005 0.00008 1.01776 D45 0.10559 -0.00000 -0.00008 0.00005 -0.00003 0.10556 D46 -3.02616 -0.00000 -0.00002 -0.00000 -0.00002 -3.02618 D47 -1.94442 -0.00000 -0.00010 0.00003 -0.00007 -1.94449 D48 1.20702 -0.00000 -0.00004 -0.00002 -0.00006 1.20696 D49 2.24466 0.00000 -0.00016 0.00007 -0.00010 2.24457 D50 -0.88709 -0.00000 -0.00010 0.00002 -0.00009 -0.88717 D51 -3.08625 -0.00000 -0.00005 -0.00006 -0.00011 -3.08636 D52 -0.00546 -0.00000 -0.00002 -0.00003 -0.00005 -0.00552 D53 -0.02847 -0.00000 -0.00000 -0.00002 -0.00003 -0.02850 D54 3.05231 -0.00000 0.00002 0.00000 0.00003 3.05234 D55 0.03992 0.00000 0.00009 0.00006 0.00015 0.04007 D56 3.13458 0.00000 0.00011 0.00010 0.00020 3.13478 D57 -3.01621 0.00000 0.00004 0.00002 0.00006 -3.01615 D58 0.07845 0.00000 0.00006 0.00006 0.00012 0.07856 D59 3.13616 -0.00000 -0.00001 -0.00004 -0.00005 3.13612 D60 -0.05210 -0.00000 -0.00006 -0.00002 -0.00008 -0.05218 D61 0.05314 -0.00000 -0.00004 -0.00006 -0.00010 0.05304 D62 -3.13512 -0.00000 -0.00009 -0.00005 -0.00013 -3.13525 D63 -3.10161 0.00000 0.00003 0.00005 0.00007 -3.10154 D64 0.08363 0.00000 0.00007 0.00004 0.00012 0.08374 D65 0.08735 0.00000 0.00008 0.00003 0.00011 0.08746 D66 -3.01059 0.00000 0.00012 0.00003 0.00015 -3.01044 D67 -0.03840 -0.00000 -0.00003 0.00001 -0.00002 -0.03842 D68 3.05732 -0.00000 -0.00008 0.00001 -0.00007 3.05725 D69 3.04923 -0.00000 -0.00003 -0.00001 -0.00004 3.04919 D70 -0.04412 -0.00000 -0.00004 -0.00005 -0.00009 -0.04421 D71 0.08617 -0.00000 0.00009 0.00003 0.00012 0.08629 D72 -3.11504 -0.00000 0.00012 -0.00004 0.00008 -3.11496 D73 -3.06512 -0.00000 0.00003 0.00008 0.00011 -3.06502 D74 0.01685 0.00000 0.00006 0.00001 0.00006 0.01692 D75 0.00201 0.00000 -0.00011 0.00019 0.00008 0.00209 D76 3.13372 0.00000 -0.00002 0.00013 0.00011 3.13383 D77 -3.13276 -0.00000 -0.00016 0.00002 -0.00014 -3.13290 D78 -0.00106 -0.00000 -0.00007 -0.00004 -0.00011 -0.00116 D79 -3.08653 -0.00000 -0.00130 -0.00007 -0.00136 -3.08789 D80 0.05607 -0.00000 -0.00126 -0.00006 -0.00132 0.05475 D81 0.06552 -0.00000 -0.00139 -0.00000 -0.00139 0.06412 D82 -3.07507 -0.00000 -0.00135 0.00000 -0.00135 -3.07642 D83 -3.13847 0.00000 0.00002 0.00000 0.00002 -3.13845 D84 0.00780 -0.00000 -0.00009 0.00000 -0.00008 0.00772 D85 0.00212 -0.00000 -0.00002 -0.00000 -0.00003 0.00209 D86 -3.13479 -0.00000 -0.00013 -0.00001 -0.00013 -3.13492 D87 3.13865 -0.00000 -0.00002 -0.00001 -0.00002 3.13863 D88 -0.00152 -0.00000 -0.00002 -0.00000 -0.00003 -0.00154 D89 -0.00196 0.00000 0.00002 -0.00000 0.00002 -0.00194 D90 3.14105 0.00000 0.00002 0.00000 0.00002 3.14107 D91 -0.00067 0.00000 0.00001 0.00000 0.00002 -0.00065 D92 -3.14094 -0.00000 -0.00002 0.00000 -0.00002 -3.14096 D93 3.13634 0.00000 0.00011 0.00001 0.00012 3.13645 D94 -0.00394 0.00000 0.00008 0.00000 0.00008 -0.00386 D95 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D96 3.14096 -0.00000 -0.00001 -0.00001 -0.00002 3.14094 D97 3.13932 0.00000 0.00004 -0.00000 0.00004 3.13936 D98 -0.00195 -0.00000 0.00002 -0.00000 0.00002 -0.00193 D99 0.00111 0.00000 -0.00001 0.00000 -0.00000 0.00110 D100 -3.14122 0.00000 0.00001 0.00000 0.00001 -3.14122 D101 -3.14080 0.00000 0.00001 0.00000 0.00001 -3.14079 D102 0.00005 0.00000 0.00002 0.00000 0.00002 0.00008 D103 0.00036 -0.00000 -0.00001 0.00000 -0.00001 0.00036 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14049 0.00000 -0.00002 0.00000 -0.00002 -3.14051 D106 -0.00034 -0.00000 -0.00001 -0.00000 -0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005327 0.000006 NO RMS Displacement 0.000878 0.000004 NO Predicted change in Energy=-1.163195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233860 5.343877 7.762313 2 9 0 -0.193774 7.364499 1.410877 3 9 0 2.990559 10.101200 4.849418 4 8 0 2.754424 5.899401 5.089390 5 1 0 1.811216 5.708246 5.018169 6 7 0 4.878453 6.223908 1.534127 7 7 0 4.822494 8.231959 2.565090 8 7 0 4.702973 7.230368 3.464423 9 7 0 1.899835 7.716711 8.766786 10 7 0 -0.130505 9.169559 15.926418 11 6 0 4.928671 7.576072 1.427903 12 6 0 4.726743 6.045273 2.830867 13 6 0 4.436599 7.514158 4.849818 14 6 0 2.940812 7.292470 5.172451 15 6 0 2.057037 8.057274 4.145709 16 6 0 1.276598 7.346285 3.235223 17 6 0 0.554822 8.056875 2.293809 18 6 0 0.538041 9.448516 2.269742 19 6 0 1.343958 10.155682 3.145695 20 6 0 2.095057 9.443029 4.036426 21 6 0 2.585970 7.821085 6.499915 22 6 0 2.230349 7.104990 7.620899 23 6 0 1.795884 5.502624 9.373801 24 6 0 1.660240 6.847997 9.749270 25 6 0 1.278956 7.323796 11.084220 26 6 0 1.084213 6.438309 12.147189 27 6 0 0.721625 6.908953 13.395356 28 6 0 0.549737 8.281415 13.593847 29 6 0 0.744135 9.175930 12.536938 30 6 0 1.106148 8.695277 11.293692 31 6 0 0.174427 8.771508 14.881535 32 1 0 5.053666 8.090417 0.489586 33 1 0 4.634174 5.108332 3.351641 34 1 0 1.258351 6.267655 3.203332 35 1 0 -0.147707 9.934551 1.581995 36 1 0 2.593652 8.895151 6.619152 37 1 0 1.647641 4.628538 9.986095 38 1 0 1.217546 5.374950 12.012403 39 1 0 0.572511 6.221750 14.214805 40 1 0 0.610413 10.235820 12.695436 41 1 0 1.258080 9.376231 10.469745 42 1 0 4.714802 8.544878 5.033138 43 1 0 5.022313 6.850484 5.482357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093451 0.000000 3 F 5.629358 5.427068 0.000000 4 O 2.779228 4.936581 4.215265 0.000000 5 H 2.800307 4.446989 4.551634 0.965015 0.000000 6 N 6.823387 5.200348 5.439549 4.154117 4.670374 7 N 6.484841 5.219927 3.473931 4.011213 4.631902 8 N 5.303510 5.311607 3.618321 2.865106 3.618458 9 N 2.598246 7.656151 4.713941 4.190010 4.253695 10 N 9.320873 14.627479 11.545948 11.681520 11.607793 11 C 7.236674 5.126840 4.673255 4.576577 5.108552 12 C 5.570060 5.288498 4.851744 3.002040 3.660351 13 C 4.247917 5.769668 2.963751 2.344045 3.190971 14 C 3.317255 4.896963 2.827682 1.407935 1.951808 15 C 4.524778 3.609071 2.354634 2.456277 2.517846 16 C 5.041877 2.343195 3.623927 2.777656 2.479492 17 C 6.331198 1.348832 4.079610 4.160314 3.810082 18 C 7.063441 2.369880 3.618780 5.045689 4.812945 19 C 6.727448 3.628348 2.370008 4.887053 4.848111 20 C 5.541167 4.056173 1.376978 3.755102 3.872078 21 C 2.802532 5.816679 2.843723 2.389734 2.694421 22 C 1.766785 6.671438 4.151662 2.852479 2.983416 23 C 1.677474 8.416262 6.560807 4.408221 4.360510 24 C 2.557229 8.557625 6.030061 4.879709 4.868793 25 C 3.983339 9.784894 7.036783 6.335921 6.300022 26 C 4.663326 10.851704 8.385010 7.272727 7.203087 27 C 6.038832 12.028017 9.400615 8.610490 8.532653 28 C 6.743307 12.240028 9.259280 9.102770 9.041835 29 C 6.300869 11.311506 8.062289 8.381102 8.348376 30 C 4.997425 10.056380 6.859759 7.001935 6.985819 31 C 8.165369 13.548944 10.504383 10.525754 10.456991 32 H 8.269664 5.376928 5.225686 5.589746 6.057746 33 H 5.027028 5.671502 5.465669 2.679370 3.332612 34 H 4.752819 2.554335 4.517324 2.435377 1.977936 35 H 8.058689 2.576154 4.533491 6.083306 5.788465 36 H 3.748041 6.102357 2.178084 3.367571 3.651262 37 H 2.408437 9.187527 7.624888 5.178589 5.086533 38 H 4.370027 10.878533 8.762955 7.110919 7.027293 39 H 6.720520 12.877640 10.421495 9.388176 9.293879 40 H 7.134591 11.671867 8.200197 9.014059 8.993403 41 H 4.954010 9.392446 5.925804 6.578420 6.593918 42 H 4.883633 6.213548 2.330001 3.293143 4.059250 43 H 3.904296 6.636921 3.885330 2.490442 3.439669 6 7 8 9 10 6 N 0.000000 7 N 2.257939 0.000000 8 N 2.183987 1.351395 0.000000 9 N 7.963164 6.875205 6.017405 0.000000 10 N 15.521100 14.280629 13.506453 7.582438 0.000000 11 C 1.357260 1.317063 2.077947 7.940581 15.438309 12 C 1.317748 2.204859 1.344027 6.783822 14.312493 13 C 3.585218 2.425724 1.439032 4.671063 12.095033 14 C 4.258366 3.349880 2.454878 3.766013 11.340381 15 C 4.259340 3.190081 2.854627 4.636276 12.033604 16 C 4.138456 3.715761 3.435988 5.578873 12.898476 17 C 4.757170 4.279868 4.388691 6.619986 13.695100 18 C 5.456959 4.463606 4.867658 6.860409 13.675875 19 C 5.527084 4.017216 4.465650 6.152581 12.903231 20 C 4.936753 3.327226 3.467604 5.039304 12.099578 21 C 5.697850 4.544634 3.747647 2.370734 9.902352 22 C 6.696084 5.792277 4.837962 1.340336 8.877934 23 C 8.454760 7.935249 6.808599 2.298141 7.752042 24 C 8.845053 7.970423 6.993121 1.333172 6.837658 25 C 10.265008 9.271299 8.354276 2.431126 5.370316 26 C 11.272946 10.440716 9.439979 3.704953 4.818489 27 C 12.587186 11.655991 10.704105 4.843997 3.498963 28 C 12.977209 11.827610 10.998150 5.044023 2.586970 29 C 12.118946 10.814889 10.088019 4.204641 3.500516 30 C 10.751141 9.498124 8.739597 2.823611 4.818340 31 C 14.379549 13.175373 12.378744 6.440481 1.158968 32 H 2.146072 2.093130 3.116461 8.865571 16.319803 33 H 2.146517 3.226635 2.126144 6.603336 14.047090 34 H 3.986639 4.119340 3.586140 5.784747 13.123524 35 H 6.247676 5.344923 5.863893 7.793104 14.364817 36 H 6.181693 4.673647 4.144038 2.546062 9.701625 37 H 9.187987 8.839437 7.657465 3.329734 7.685708 38 H 11.131812 10.507610 9.415877 4.059975 5.615675 39 H 13.391815 12.562609 11.560654 5.803241 3.480435 40 H 12.605016 11.152623 10.535340 4.841778 3.482113 41 H 10.143446 8.746312 8.096082 2.462910 5.634372 42 H 4.201995 2.490135 2.046690 4.748686 11.938625 43 H 4.000226 3.234014 2.078063 4.613859 11.874681 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457669 2.513557 0.000000 14 C 4.248959 3.198135 1.546162 0.000000 15 C 3.983002 3.592253 2.540287 1.555693 0.000000 16 C 4.081280 3.709398 3.552563 2.554477 1.394122 17 C 4.484587 4.662607 4.679308 3.816260 2.384572 18 C 4.846893 5.426062 5.059376 4.341377 2.786064 19 C 4.738709 5.332712 4.409775 3.854304 2.431425 20 C 4.280104 4.463618 3.140854 2.575025 1.390577 21 C 5.592279 4.604164 2.498369 1.472246 2.424426 22 C 6.771710 5.504487 3.565647 2.556326 3.607468 23 C 8.789246 7.189881 5.611244 4.708052 5.824722 24 C 8.969832 7.610001 5.670676 4.773332 5.746277 25 C 10.326109 9.035468 6.991045 6.140990 7.020423 26 C 11.444538 10.010812 8.102318 7.267979 8.221382 27 C 12.702921 11.331166 9.337747 8.525728 9.415834 28 C 12.949238 11.759653 9.599709 8.809947 9.570241 29 C 11.978336 10.948515 8.688359 7.912552 8.566669 30 C 10.639459 9.578654 7.349180 6.542434 7.239123 31 C 14.318943 13.167177 10.971891 10.203272 10.923018 32 H 1.077318 3.125875 4.441225 5.199048 4.727380 33 H 3.142807 1.075933 2.841051 3.309575 3.996052 34 H 4.281980 3.495415 3.790244 2.785382 2.174560 35 H 5.599624 6.359751 6.128037 5.423183 3.867518 36 H 5.843060 5.198363 2.904158 2.186789 2.666067 37 H 9.627864 7.917404 6.518161 5.651548 6.784832 38 H 11.430181 9.852127 8.138866 7.309684 8.353711 39 H 13.576272 12.119522 10.212955 9.408478 10.342130 40 H 12.356331 11.481053 9.143351 8.407697 8.940729 41 H 9.923141 9.026592 6.719663 5.935905 6.509333 42 H 3.739257 3.331390 1.083229 2.175999 2.844116 43 H 4.119932 2.786776 1.087947 2.150358 3.469269 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428373 1.391951 0.000000 19 C 2.811630 2.398632 1.384513 0.000000 20 C 2.389171 2.707483 2.354889 1.365807 0.000000 21 C 3.549381 4.676804 4.973621 4.271268 2.990062 22 C 4.494665 5.664924 6.082014 5.488157 4.281725 23 C 6.430465 7.628285 8.223131 7.787458 6.641074 24 C 6.544332 7.633299 7.997835 7.392431 6.289662 25 C 7.849029 8.850599 9.097165 8.428760 7.404631 26 C 8.960165 9.999456 10.340387 9.742342 8.708307 27 C 10.184672 11.161984 11.413254 10.769592 9.792722 28 C 10.426115 11.302270 11.384094 10.644602 9.750982 29 C 9.494894 10.305815 10.272881 9.461245 8.611331 30 C 8.172377 9.039326 9.073135 8.281255 7.362402 31 C 11.784847 12.613733 12.635184 11.874919 11.034317 32 H 4.728478 4.847261 5.040264 5.008210 4.812796 33 H 4.036744 5.143348 6.065147 6.028572 5.070073 34 H 1.079256 2.126851 3.392391 3.889396 3.387790 35 H 3.385400 2.127415 1.086037 2.172353 3.360926 36 H 3.947732 4.854702 4.842429 3.900716 2.686864 37 H 7.286843 8.492291 9.165451 8.799581 7.666685 38 H 8.996029 10.103614 10.581829 10.074220 8.996416 39 H 11.059454 12.061432 12.373266 11.772687 10.783977 40 H 9.914073 10.627547 10.455629 9.578209 8.821062 41 H 7.513942 8.311511 8.231873 7.365911 6.487880 42 H 4.060833 5.004748 5.089032 4.185657 2.943326 43 H 4.396113 5.619670 6.097488 5.469426 4.169032 21 22 23 24 25 21 C 0.000000 22 C 1.376903 0.000000 23 C 3.776072 2.414333 0.000000 24 C 3.515990 2.218341 1.403354 0.000000 25 C 4.792852 3.598280 2.551355 1.467601 0.000000 26 C 6.004919 4.716502 3.012252 2.499933 1.397110 27 C 7.201033 5.971518 4.393710 3.765455 2.413309 28 C 7.394729 6.315421 5.204166 4.250726 2.783347 29 C 6.455509 5.537604 4.960320 3.745612 2.413881 30 C 5.092581 4.157192 3.788766 2.470769 1.398106 31 C 8.773278 7.727933 6.606804 5.678704 4.211349 32 H 6.502778 7.732905 9.810153 9.939855 11.273084 33 H 4.633120 5.290707 6.669166 7.266387 8.715420 34 H 3.878554 4.600088 6.240906 6.583891 7.951369 35 H 6.010463 7.080249 9.172337 8.916270 9.957092 36 H 1.080691 2.083305 4.442270 3.854833 4.912679 37 H 4.819364 3.473689 1.077454 2.232094 2.933637 38 H 6.184148 4.827434 2.704255 2.736351 2.159467 39 H 8.132122 6.856248 5.044710 4.638570 3.393248 40 H 6.936732 6.178772 5.902689 4.610789 3.394532 41 H 4.465571 3.770911 4.061422 2.659470 2.142546 42 H 2.684629 3.865525 6.051177 5.869554 7.064819 43 H 2.813051 3.526074 5.231626 5.432320 6.754081 26 27 28 29 30 26 C 0.000000 27 C 1.382351 0.000000 28 C 2.403232 1.397353 0.000000 29 C 2.786059 2.424164 1.398215 0.000000 30 C 2.413057 2.784925 2.402413 1.381210 0.000000 31 C 3.707854 2.444845 1.428002 2.446480 3.707633 32 H 12.425206 13.664602 13.857977 12.840915 11.518570 33 H 9.577721 10.928243 11.474052 10.772531 9.401559 34 H 8.947180 10.226275 10.607553 9.789723 8.448103 35 H 11.196636 12.225607 12.145117 11.017334 9.870410 36 H 6.234875 7.305231 7.293876 6.206427 4.909576 37 H 2.874553 4.204861 5.250217 5.291682 4.305972 38 H 1.080129 2.124067 3.375570 3.866097 3.399049 39 H 2.140974 1.079805 2.151355 3.401745 3.864713 40 H 3.866025 3.401514 2.151864 1.079986 2.141007 41 H 3.387540 3.864510 3.385319 2.139520 1.079661 42 H 8.260056 9.410016 9.523808 8.513015 7.227692 43 H 7.752323 9.006380 9.372714 8.571908 7.246462 31 32 33 34 35 31 C 0.000000 32 H 15.211807 0.000000 33 H 12.893668 4.154536 0.000000 34 H 11.992690 5.009121 3.572423 0.000000 35 H 13.354183 5.625698 7.020714 4.248748 0.000000 36 H 8.610164 6.653634 5.401884 4.511606 5.828238 37 H 6.580266 10.666270 7.291472 6.988857 10.099799 38 H 4.566906 12.444473 9.314142 8.854283 11.465047 39 H 2.665384 14.558651 11.650971 11.032906 13.186792 40 H 2.667081 13.165411 11.392467 10.308550 11.143343 41 H 4.583000 10.754691 8.959932 7.903418 9.015546 42 H 10.846995 4.578781 3.826719 4.525592 6.122546 43 H 10.748809 5.144529 2.779514 4.438587 7.173103 36 37 38 39 40 36 H 0.000000 37 H 5.516813 0.000000 38 H 6.585791 2.201826 0.000000 39 H 8.302170 4.645021 2.446163 0.000000 40 H 6.530839 6.313318 4.946029 4.292164 0.000000 41 H 4.103932 4.788138 4.288553 4.944312 2.472259 42 H 2.671592 7.019756 8.425520 10.337238 8.855287 43 H 3.372144 6.050547 7.700322 9.820982 9.107902 41 42 43 41 H 0.000000 42 H 6.495904 0.000000 43 H 6.739650 1.779699 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355880 0.0584225 0.0556221 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0483816460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0131903630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.001279 -0.000714 0.000408 Rot= 1.000000 0.000012 -0.000003 -0.000046 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2974 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609109 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011382 0.000012300 -0.000010938 2 9 -0.000003184 0.000000617 -0.000003489 3 9 -0.000008194 -0.000008550 -0.000008015 4 8 0.000006227 0.000007862 0.000009975 5 1 -0.000005243 0.000000540 -0.000000114 6 7 -0.000008835 0.000003409 -0.000009766 7 7 -0.000010565 0.000002766 -0.000000191 8 7 0.000010411 -0.000001192 -0.000006079 9 7 -0.000003764 0.000009668 0.000006180 10 7 0.000006229 -0.000001947 -0.000002821 11 6 0.000006495 -0.000005314 0.000000658 12 6 -0.000003878 0.000001984 0.000012267 13 6 -0.000001991 0.000005729 0.000000277 14 6 -0.000015817 -0.000018143 0.000005872 15 6 0.000000241 0.000008004 0.000001072 16 6 -0.000000397 -0.000002966 0.000000837 17 6 0.000001810 0.000010490 0.000007371 18 6 -0.000002461 -0.000006056 -0.000002336 19 6 -0.000007530 0.000004544 -0.000005839 20 6 0.000019416 0.000003502 0.000018004 21 6 0.000010129 0.000002422 -0.000014499 22 6 0.000007888 -0.000023752 0.000000280 23 6 0.000008862 -0.000005447 0.000001924 24 6 -0.000006260 0.000002582 -0.000000493 25 6 0.000001749 0.000003697 -0.000003201 26 6 -0.000000198 0.000000267 0.000003021 27 6 0.000002182 0.000001449 -0.000002862 28 6 0.000005331 -0.000003372 -0.000004779 29 6 0.000002468 -0.000002754 0.000003837 30 6 0.000002633 -0.000002429 -0.000001167 31 6 -0.000002137 0.000002509 0.000008746 32 1 -0.000001305 -0.000000341 -0.000001825 33 1 -0.000001374 -0.000002626 -0.000001864 34 1 -0.000005968 0.000000904 -0.000006382 35 1 -0.000001216 0.000005312 0.000001274 36 1 0.000001407 0.000002625 0.000003507 37 1 -0.000000155 -0.000001118 -0.000000300 38 1 0.000000692 -0.000002177 -0.000001434 39 1 0.000001324 -0.000001671 0.000001478 40 1 0.000003119 0.000000752 0.000001469 41 1 0.000002104 0.000000454 0.000000579 42 1 0.000001444 0.000000155 0.000000951 43 1 -0.000000306 -0.000004689 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023752 RMS 0.000006265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015586 RMS 0.000003493 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.25D-09 DEPred=-1.16D-08 R= 7.09D-01 Trust test= 7.09D-01 RLast= 2.88D-03 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00057 0.00422 0.00574 0.00729 0.01167 Eigenvalues --- 0.01260 0.01539 0.01594 0.01720 0.01839 Eigenvalues --- 0.01858 0.01901 0.01957 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02203 0.02223 Eigenvalues --- 0.02225 0.02235 0.02238 0.02253 0.02259 Eigenvalues --- 0.02275 0.02346 0.02371 0.02481 0.02507 Eigenvalues --- 0.02553 0.02589 0.03589 0.04146 0.05352 Eigenvalues --- 0.05523 0.05788 0.06178 0.06719 0.07735 Eigenvalues --- 0.07931 0.08351 0.09205 0.12084 0.12775 Eigenvalues --- 0.15802 0.15918 0.15954 0.15979 0.16001 Eigenvalues --- 0.16004 0.16008 0.16031 0.16085 0.16136 Eigenvalues --- 0.16288 0.17290 0.19775 0.22043 0.22163 Eigenvalues --- 0.22990 0.23124 0.23465 0.23668 0.23780 Eigenvalues --- 0.23915 0.24060 0.24829 0.24982 0.25055 Eigenvalues --- 0.25143 0.25226 0.25762 0.25881 0.27243 Eigenvalues --- 0.28177 0.28428 0.32846 0.34101 0.34891 Eigenvalues --- 0.35131 0.35429 0.35524 0.35775 0.35811 Eigenvalues --- 0.35878 0.35947 0.35951 0.36119 0.36182 Eigenvalues --- 0.36323 0.36522 0.36774 0.38513 0.40551 Eigenvalues --- 0.41361 0.41567 0.42240 0.42958 0.43414 Eigenvalues --- 0.43742 0.45374 0.46003 0.46290 0.46771 Eigenvalues --- 0.47087 0.47316 0.47360 0.48309 0.49440 Eigenvalues --- 0.50213 0.51829 0.52490 0.52580 0.54127 Eigenvalues --- 0.54611 0.55436 0.56226 0.57336 0.59465 Eigenvalues --- 0.61629 0.67823 1.29209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.98092772D-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: 1.09870 -0.09870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020863 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33874 -0.00001 -0.00000 -0.00003 -0.00004 3.33870 R2 3.16997 0.00000 -0.00000 -0.00001 -0.00001 3.16996 R3 2.54892 0.00000 -0.00000 0.00001 0.00001 2.54893 R4 2.60211 -0.00001 0.00000 -0.00002 -0.00002 2.60209 R5 1.82361 0.00000 -0.00000 -0.00000 -0.00000 1.82361 R6 2.66061 -0.00001 0.00000 -0.00001 -0.00000 2.66061 R7 2.56485 -0.00000 0.00000 -0.00000 -0.00000 2.56485 R8 2.49018 0.00001 0.00000 0.00001 0.00002 2.49020 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48889 0.00000 -0.00000 0.00000 0.00000 2.48889 R11 2.53984 -0.00000 -0.00000 -0.00001 -0.00001 2.53983 R12 2.71938 0.00000 0.00000 0.00001 0.00001 2.71938 R13 2.53287 0.00001 -0.00000 0.00001 0.00000 2.53287 R14 2.51933 -0.00000 0.00000 0.00001 0.00001 2.51934 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92182 0.00000 -0.00000 0.00000 -0.00000 2.92182 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05592 0.00000 -0.00000 0.00000 0.00000 2.05592 R21 2.93983 0.00000 -0.00000 0.00000 -0.00000 2.93983 R22 2.78214 -0.00002 -0.00000 -0.00003 -0.00003 2.78211 R23 2.63451 0.00001 0.00000 0.00001 0.00001 2.63452 R24 2.62781 -0.00000 0.00000 0.00000 0.00001 2.62782 R25 2.61313 0.00000 -0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63041 -0.00001 0.00000 -0.00001 -0.00001 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05231 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58100 0.00001 -0.00000 0.00001 0.00001 2.58101 R31 2.60197 -0.00000 0.00000 0.00000 0.00000 2.60197 R32 2.04221 0.00000 0.00000 0.00000 0.00001 2.04222 R33 2.65195 0.00001 0.00000 0.00001 0.00001 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 -0.00000 -0.00001 -0.00001 2.77336 R36 2.64015 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64204 -0.00000 -0.00000 -0.00001 -0.00001 2.64203 R38 2.61227 -0.00000 0.00000 0.00000 0.00000 2.61227 R39 2.04115 0.00000 -0.00000 0.00000 0.00000 2.04115 R40 2.64062 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69853 0.00000 0.00000 0.00001 0.00001 2.69854 R44 2.61011 0.00000 0.00000 0.00000 0.00001 2.61011 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04026 0.00000 -0.00000 0.00000 0.00000 2.04026 A1 1.55284 -0.00000 0.00000 0.00000 0.00000 1.55284 A2 1.90682 -0.00000 -0.00000 -0.00000 -0.00001 1.90682 A3 1.78885 -0.00000 0.00000 0.00000 0.00000 1.78885 A4 1.78507 -0.00000 0.00000 0.00000 0.00000 1.78507 A5 1.91585 0.00000 0.00000 0.00001 0.00001 1.91586 A6 2.10702 0.00000 0.00000 0.00001 0.00001 2.10703 A7 2.25361 -0.00001 0.00000 -0.00002 -0.00002 2.25359 A8 1.95731 -0.00001 0.00000 -0.00001 -0.00001 1.95730 A9 2.01038 0.00000 -0.00000 -0.00000 -0.00000 2.01038 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00001 0.00001 2.12190 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21963 -0.00000 0.00000 -0.00000 0.00000 2.21963 A14 2.13905 0.00000 -0.00000 0.00000 0.00000 2.13905 A15 1.93017 -0.00000 -0.00000 -0.00001 -0.00001 1.93016 A16 1.87867 0.00000 -0.00000 0.00000 0.00000 1.87867 A17 1.91748 -0.00000 -0.00000 -0.00001 -0.00001 1.91747 A18 1.92791 0.00000 0.00000 0.00002 0.00002 1.92793 A19 1.88814 0.00000 0.00000 0.00000 0.00000 1.88814 A20 1.92175 0.00000 -0.00000 -0.00000 -0.00001 1.92174 A21 1.83136 0.00000 -0.00000 0.00001 0.00001 1.83137 A22 1.95226 0.00000 -0.00000 0.00002 0.00002 1.95229 A23 1.95686 -0.00000 0.00000 -0.00002 -0.00002 1.95684 A24 1.91918 -0.00000 0.00000 0.00000 0.00001 1.91919 A25 1.94963 -0.00000 0.00001 -0.00001 -0.00001 1.94962 A26 1.85631 0.00000 -0.00001 -0.00000 -0.00001 1.85630 A27 2.09247 0.00001 0.00000 0.00001 0.00002 2.09249 A28 2.12498 -0.00001 -0.00000 -0.00000 -0.00000 2.12497 A29 2.06258 -0.00000 -0.00000 -0.00001 -0.00001 2.06257 A30 2.06548 -0.00000 0.00000 0.00000 0.00001 2.06548 A31 2.13940 0.00001 -0.00000 0.00002 0.00002 2.13943 A32 2.07674 -0.00001 -0.00000 -0.00003 -0.00003 2.07671 A33 2.06185 -0.00000 -0.00000 -0.00000 -0.00001 2.06184 A34 2.08885 -0.00000 0.00000 0.00000 0.00001 2.08886 A35 2.13155 0.00000 -0.00000 0.00000 -0.00000 2.13155 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05555 0.00000 -0.00000 0.00000 0.00000 2.05555 A38 2.14078 -0.00000 0.00000 -0.00000 -0.00000 2.14077 A39 2.05580 0.00000 -0.00000 0.00000 -0.00000 2.05580 A40 2.03499 -0.00000 -0.00000 0.00000 -0.00000 2.03499 A41 2.08666 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16059 -0.00000 0.00000 -0.00000 -0.00000 2.16059 A43 2.22633 -0.00002 0.00000 -0.00002 -0.00002 2.22632 A44 2.04274 0.00001 -0.00000 0.00003 0.00002 2.04277 A45 2.01407 0.00000 -0.00000 -0.00000 -0.00001 2.01406 A46 1.96816 0.00001 -0.00000 0.00001 0.00001 1.96817 A47 2.19328 -0.00001 0.00000 -0.00001 -0.00000 2.19328 A48 2.12040 0.00000 -0.00000 -0.00000 -0.00000 2.12040 A49 1.95302 -0.00000 0.00000 0.00000 0.00000 1.95303 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00001 2.10026 A51 2.22988 0.00000 0.00000 0.00000 0.00001 2.22989 A52 1.99341 0.00000 -0.00000 -0.00000 -0.00001 1.99341 A53 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A54 2.18865 -0.00000 0.00000 0.00000 0.00001 2.18866 A55 2.12093 -0.00000 0.00000 -0.00001 -0.00001 2.12092 A56 2.07879 0.00000 0.00000 0.00001 0.00001 2.07880 A57 2.08347 0.00000 -0.00000 0.00000 0.00000 2.08347 A58 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A59 2.10809 -0.00000 0.00000 -0.00000 -0.00000 2.10809 A60 2.07172 0.00000 -0.00000 0.00000 0.00000 2.07172 A61 2.08855 0.00000 -0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 -0.00000 0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09474 A64 2.09888 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A66 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A67 2.08772 0.00000 -0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 0.00000 -0.00000 -0.00000 2.10438 A71 2.07941 0.00000 0.00000 0.00001 0.00001 2.07942 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09939 A73 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 A74 3.14122 0.00000 0.00000 0.00003 0.00003 3.14126 D1 -0.00570 -0.00001 0.00001 -0.00014 -0.00012 -0.00582 D2 3.08073 -0.00000 0.00001 -0.00004 -0.00003 3.08070 D3 0.00199 0.00001 -0.00001 0.00014 0.00013 0.00211 D4 3.13753 0.00000 0.00001 0.00004 0.00005 3.13758 D5 -2.84966 -0.00000 0.00003 0.00011 0.00014 -2.84953 D6 -0.76952 0.00000 0.00003 0.00013 0.00016 -0.76935 D7 1.31407 0.00000 0.00002 0.00013 0.00015 1.31422 D8 0.00326 -0.00000 0.00001 -0.00010 -0.00009 0.00317 D9 3.13681 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D10 -0.01135 0.00000 -0.00001 0.00005 0.00004 -0.01130 D11 3.13325 0.00000 -0.00001 0.00003 0.00002 3.13328 D12 -0.01274 -0.00000 0.00001 -0.00007 -0.00006 -0.01280 D13 -3.04100 0.00000 -0.00000 0.00001 0.00001 -3.04099 D14 0.00586 0.00000 -0.00002 0.00011 0.00009 0.00596 D15 -3.12783 0.00000 -0.00000 0.00001 0.00001 -3.12783 D16 0.01595 0.00000 -0.00000 0.00001 0.00001 0.01596 D17 -3.12848 0.00000 -0.00000 0.00003 0.00003 -3.12846 D18 3.03189 -0.00000 0.00001 -0.00007 -0.00006 3.03183 D19 -0.11254 -0.00000 0.00001 -0.00005 -0.00004 -0.11258 D20 1.75958 -0.00000 0.00000 -0.00009 -0.00009 1.75949 D21 -0.34794 -0.00000 0.00000 -0.00011 -0.00011 -0.34805 D22 -2.44055 -0.00000 0.00001 -0.00010 -0.00010 -2.44065 D23 -1.24439 0.00000 -0.00001 -0.00000 -0.00001 -1.24440 D24 2.93128 0.00000 -0.00001 -0.00002 -0.00003 2.93124 D25 0.83866 0.00000 -0.00001 -0.00001 -0.00002 0.83864 D26 0.00795 0.00000 -0.00001 0.00010 0.00008 0.00803 D27 -3.08109 0.00000 -0.00001 0.00000 -0.00000 -3.08109 D28 -0.00651 0.00000 0.00000 0.00001 0.00001 -0.00650 D29 -3.13879 -0.00000 0.00000 -0.00003 -0.00003 -3.13882 D30 1.21152 0.00000 -0.00001 0.00006 0.00006 1.21158 D31 -0.89068 -0.00000 -0.00001 0.00003 0.00002 -0.89066 D32 -2.94747 -0.00000 -0.00000 0.00004 0.00004 -2.94744 D33 -2.99371 0.00000 -0.00001 0.00008 0.00007 -2.99364 D34 1.18727 -0.00000 -0.00001 0.00004 0.00003 1.18730 D35 -0.86953 -0.00000 -0.00000 0.00005 0.00005 -0.86948 D36 -0.88916 0.00000 -0.00001 0.00008 0.00008 -0.88908 D37 -2.99136 -0.00000 -0.00001 0.00004 0.00004 -2.99132 D38 1.23503 0.00000 -0.00000 0.00005 0.00005 1.23508 D39 -0.06873 -0.00000 0.00001 -0.00003 -0.00002 -0.06875 D40 -3.12352 -0.00000 0.00000 -0.00006 -0.00006 -3.12358 D41 1.95878 0.00000 0.00001 0.00000 0.00001 1.95879 D42 -1.09601 0.00000 0.00000 -0.00003 -0.00003 -1.09604 D43 -2.21064 -0.00000 0.00002 -0.00002 0.00000 -2.21064 D44 1.01776 -0.00000 0.00001 -0.00005 -0.00004 1.01772 D45 0.10556 -0.00001 -0.00000 -0.00019 -0.00020 0.10536 D46 -3.02618 -0.00000 -0.00000 -0.00017 -0.00017 -3.02635 D47 -1.94449 -0.00000 -0.00001 -0.00018 -0.00019 -1.94468 D48 1.20696 -0.00000 -0.00001 -0.00016 -0.00016 1.20679 D49 2.24457 -0.00000 -0.00001 -0.00018 -0.00019 2.24438 D50 -0.88717 -0.00000 -0.00001 -0.00015 -0.00016 -0.88733 D51 -3.08636 -0.00000 -0.00001 -0.00006 -0.00007 -3.08643 D52 -0.00552 -0.00000 -0.00001 -0.00005 -0.00005 -0.00557 D53 -0.02850 -0.00000 -0.00000 -0.00003 -0.00003 -0.02853 D54 3.05234 -0.00000 0.00000 -0.00001 -0.00001 3.05233 D55 0.04007 0.00000 0.00001 0.00009 0.00010 0.04017 D56 3.13478 0.00000 0.00002 0.00011 0.00013 3.13491 D57 -3.01615 -0.00000 0.00001 0.00005 0.00006 -3.01609 D58 0.07856 0.00000 0.00001 0.00007 0.00008 0.07865 D59 3.13612 -0.00000 -0.00000 -0.00004 -0.00004 3.13607 D60 -0.05218 -0.00000 -0.00001 -0.00003 -0.00003 -0.05221 D61 0.05304 -0.00000 -0.00001 -0.00006 -0.00007 0.05298 D62 -3.13525 -0.00000 -0.00001 -0.00004 -0.00006 -3.13531 D63 -3.10154 0.00000 0.00001 0.00006 0.00006 -3.10148 D64 0.08374 0.00000 0.00001 0.00006 0.00007 0.08382 D65 0.08746 0.00000 0.00001 0.00005 0.00006 0.08752 D66 -3.01044 0.00000 0.00001 0.00005 0.00006 -3.01038 D67 -0.03842 0.00000 -0.00000 -0.00001 -0.00001 -0.03843 D68 3.05725 0.00000 -0.00001 -0.00001 -0.00001 3.05724 D69 3.04919 0.00000 -0.00000 -0.00003 -0.00004 3.04915 D70 -0.04421 -0.00000 -0.00001 -0.00005 -0.00006 -0.04428 D71 0.08629 -0.00000 0.00001 -0.00010 -0.00009 0.08620 D72 -3.11496 0.00000 0.00001 0.00001 0.00001 -3.11495 D73 -3.06502 -0.00001 0.00001 -0.00012 -0.00011 -3.06513 D74 0.01692 -0.00000 0.00001 -0.00002 -0.00001 0.01691 D75 0.00209 -0.00000 0.00001 -0.00012 -0.00011 0.00198 D76 3.13383 -0.00000 0.00001 -0.00007 -0.00006 3.13376 D77 -3.13290 -0.00000 -0.00001 -0.00001 -0.00003 -3.13293 D78 -0.00116 0.00000 -0.00001 0.00003 0.00002 -0.00114 D79 -3.08789 0.00000 -0.00013 0.00004 -0.00010 -3.08799 D80 0.05475 0.00000 -0.00013 0.00004 -0.00009 0.05466 D81 0.06412 -0.00000 -0.00014 -0.00001 -0.00015 0.06398 D82 -3.07642 -0.00000 -0.00013 -0.00001 -0.00014 -3.07657 D83 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D84 0.00772 0.00000 -0.00001 0.00000 -0.00001 0.00771 D85 0.00209 0.00000 -0.00000 0.00000 0.00000 0.00209 D86 -3.13492 0.00000 -0.00001 0.00000 -0.00001 -3.13493 D87 3.13863 -0.00000 -0.00000 -0.00000 -0.00001 3.13862 D88 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D89 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D90 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00001 0.00000 0.00001 3.13646 D94 -0.00386 0.00000 0.00001 0.00000 0.00001 -0.00385 D95 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14094 -0.00000 -0.00000 -0.00000 -0.00001 3.14093 D97 3.13936 -0.00000 0.00000 -0.00000 0.00000 3.13936 D98 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D99 0.00110 0.00000 -0.00000 0.00000 0.00000 0.00111 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00001 -3.14079 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000988 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-7.233458D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233587 5.343920 7.762188 2 9 0 -0.193820 7.364298 1.411044 3 9 0 2.990578 10.101189 4.849349 4 8 0 2.754645 5.899392 5.089498 5 1 0 1.811453 5.708197 5.018186 6 7 0 4.878444 6.223974 1.534097 7 7 0 4.822409 8.232039 2.565023 8 7 0 4.703065 7.230455 3.464388 9 7 0 1.899894 7.716754 8.766760 10 7 0 -0.130442 9.169564 15.926404 11 6 0 4.928601 7.576138 1.427844 12 6 0 4.726870 6.045352 2.830862 13 6 0 4.436730 7.514231 4.849798 14 6 0 2.940964 7.292473 5.172476 15 6 0 2.057112 8.057209 4.145751 16 6 0 1.276659 7.346178 3.235304 17 6 0 0.554745 8.056728 2.293964 18 6 0 0.537808 9.448365 2.269959 19 6 0 1.343750 10.155582 3.145848 20 6 0 2.095028 9.442970 4.036469 21 6 0 2.586141 7.821111 6.499921 22 6 0 2.230397 7.105023 7.620872 23 6 0 1.795704 5.502656 9.373698 24 6 0 1.660161 6.848031 9.749208 25 6 0 1.278905 7.323829 11.084162 26 6 0 1.083913 6.438307 12.147057 27 6 0 0.721349 6.908939 13.395236 28 6 0 0.549735 8.281421 13.593810 29 6 0 0.744385 9.175970 12.536977 30 6 0 1.106373 8.695329 11.293717 31 6 0 0.174443 8.771507 14.881511 32 1 0 5.053484 8.090470 0.489503 33 1 0 4.634409 5.108415 3.351664 34 1 0 1.258470 6.267547 3.203376 35 1 0 -0.148080 9.934356 1.582318 36 1 0 2.593917 8.895175 6.619189 37 1 0 1.647370 4.628556 9.985953 38 1 0 1.217023 5.374928 12.012199 39 1 0 0.572040 6.221709 14.214627 40 1 0 0.610875 10.235877 12.695543 41 1 0 1.258494 9.376313 10.469830 42 1 0 4.714914 8.544957 5.033117 43 1 0 5.022497 6.850571 5.482304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093044 0.000000 3 F 5.629322 5.427053 0.000000 4 O 2.779087 4.936641 4.215262 0.000000 5 H 2.800079 4.446939 4.551618 0.965014 0.000000 6 N 6.823407 5.200321 5.439461 4.154124 4.670261 7 N 6.484887 5.219885 3.473827 4.011217 4.631808 8 N 5.303624 5.311650 3.618266 2.865144 3.618422 9 N 2.598241 7.656006 4.713940 4.189948 4.253696 10 N 9.320869 14.627327 11.545988 11.681450 11.607809 11 C 7.236699 5.126827 4.673169 4.576600 5.108461 12 C 5.570138 5.288544 4.851681 3.002067 3.660289 13 C 4.248071 5.769706 2.963732 2.344050 3.190955 14 C 3.317205 4.896979 2.827677 1.407933 1.951802 15 C 4.524566 3.609078 2.354626 2.456294 2.517806 16 C 5.041570 2.343195 3.623913 2.777709 2.479447 17 C 6.330822 1.348835 4.079595 4.160369 3.810026 18 C 7.063052 2.369883 3.618773 5.045728 4.812876 19 C 6.727146 3.628351 2.370004 4.887079 4.848054 20 C 5.540973 4.056175 1.376967 3.755117 3.872042 21 C 2.802514 5.816660 2.843715 2.389705 2.694454 22 C 1.766766 6.671283 4.151653 2.852409 2.983389 23 C 1.677469 8.415924 6.560789 4.408099 4.360387 24 C 2.557228 8.557381 6.030064 4.879622 4.868746 25 C 3.983336 9.784670 7.036792 6.335837 6.299995 26 C 4.663315 10.851361 8.385023 7.272614 7.202997 27 C 6.038822 12.027708 9.400640 8.610387 8.532589 28 C 6.743299 12.239844 9.259312 9.102693 9.041833 29 C 6.300868 11.311445 8.062322 8.381054 8.348432 30 C 4.997424 10.056310 6.859777 7.001885 6.985870 31 C 8.165365 13.548777 10.504425 10.525683 10.457000 32 H 8.269662 5.376873 5.225594 5.589761 6.057637 33 H 5.027140 5.671580 5.465623 2.679408 3.332584 34 H 4.752547 2.554303 4.517327 2.435474 1.977928 35 H 8.058240 2.576164 4.533487 6.083343 5.788384 36 H 3.748025 6.102445 2.178105 3.367566 3.651341 37 H 2.408428 9.187129 7.624868 5.178451 5.086379 38 H 4.370007 10.878078 8.762959 7.110776 7.027136 39 H 6.720507 12.877259 10.421522 9.388059 9.293781 40 H 7.134593 11.671907 8.200236 9.014032 8.993502 41 H 4.954020 9.392498 5.925822 6.578406 6.594032 42 H 4.883795 6.213617 2.330013 3.293151 4.059251 43 H 3.904599 6.636945 3.885337 2.490420 3.439655 6 7 8 9 10 6 N 0.000000 7 N 2.257936 0.000000 8 N 2.183984 1.351396 0.000000 9 N 7.963139 6.875184 6.017426 0.000000 10 N 15.521081 14.280623 13.506472 7.582441 0.000000 11 C 1.357260 1.317064 2.077950 7.940563 15.438302 12 C 1.317756 2.204858 1.344020 6.783823 14.312490 13 C 3.585213 2.425736 1.439036 4.671097 12.095056 14 C 4.258324 3.349841 2.454876 3.765995 11.340369 15 C 4.259273 3.190006 2.854619 4.636200 12.033557 16 C 4.138394 3.715693 3.436006 5.578777 12.898398 17 C 4.757180 4.279856 4.388757 6.619826 13.694937 18 C 5.457042 4.463667 4.867767 6.860188 13.675627 19 C 5.527146 4.017268 4.465740 6.152385 12.903026 20 C 4.936720 3.327179 3.467616 5.039201 12.099505 21 C 5.697798 4.544577 3.747626 2.370736 9.902360 22 C 6.696061 5.792263 4.837994 1.340338 8.877936 23 C 8.454758 7.935271 6.808670 2.298142 7.752045 24 C 8.845047 7.970434 6.993174 1.333175 6.837654 25 C 10.264994 9.271299 8.354313 2.431125 5.370317 26 C 11.272946 10.440747 9.440048 3.704950 4.818494 27 C 12.587186 11.656020 10.704167 4.843998 3.498968 28 C 12.977191 11.827609 10.998176 5.044025 2.586974 29 C 12.118915 10.814859 10.088016 4.204646 3.500511 30 C 10.751107 9.498087 8.739591 2.823613 4.818340 31 C 14.379535 13.175374 12.378771 6.440486 1.158967 32 H 2.146072 2.093137 3.116466 8.865539 16.319787 33 H 2.146526 3.226635 2.126141 6.603354 14.047093 34 H 3.986553 4.119271 3.586162 5.784710 13.123498 35 H 6.247816 5.345031 5.864033 7.792828 14.364471 36 H 6.181629 4.673562 4.143980 2.546057 9.701633 37 H 9.187985 8.839466 7.657542 3.329739 7.685722 38 H 11.131824 10.507665 9.415973 4.059967 5.615685 39 H 13.391825 12.562657 11.560735 5.803241 3.480446 40 H 12.604975 11.152570 10.535312 4.841785 3.482103 41 H 10.143402 8.746247 8.096048 2.462920 5.634367 42 H 4.202005 2.490173 2.046697 4.748721 11.938648 43 H 4.000214 3.234040 2.078060 4.613955 11.874752 11 12 13 14 15 11 C 0.000000 12 C 2.086256 0.000000 13 C 3.457679 2.513541 0.000000 14 C 4.248934 3.198113 1.546161 0.000000 15 C 3.982951 3.592229 2.540293 1.555692 0.000000 16 C 4.081235 3.709404 3.552588 2.554493 1.394125 17 C 4.484612 4.662673 4.679359 3.816275 2.384580 18 C 4.847004 5.426173 5.059450 4.341386 2.786071 19 C 4.738799 5.332795 4.409842 3.854310 2.431432 20 C 4.280084 4.463618 3.140876 2.575025 1.390580 21 C 5.592235 4.604131 2.498351 1.472231 2.424403 22 C 6.771695 5.504496 3.565699 2.556303 3.607375 23 C 8.789253 7.189920 5.611339 4.708007 5.824560 24 C 8.969835 7.610027 5.670748 4.773307 5.746165 25 C 10.326104 9.035481 6.991094 6.140965 7.020327 26 C 11.444554 10.010845 8.102405 7.267944 8.221244 27 C 12.702937 11.331195 9.337823 8.525701 9.415718 28 C 12.949232 11.759656 9.599742 8.809929 9.570176 29 C 11.978313 10.948499 8.688355 7.912547 8.566654 30 C 10.639430 9.578636 7.349174 6.542424 7.239096 31 C 14.318941 13.167180 10.971923 10.203261 10.922967 32 H 1.077319 3.125884 4.441240 5.199017 4.727315 33 H 3.142816 1.075934 2.841027 3.309566 3.996051 34 H 4.281914 3.495417 3.790286 2.785429 2.174578 35 H 5.599798 6.359902 6.128125 5.423189 3.867524 36 H 5.843001 5.198307 2.904084 2.186794 2.666128 37 H 9.627873 7.917445 6.518261 5.651495 6.784652 38 H 11.430211 9.852179 8.138987 7.309635 8.353525 39 H 13.576300 12.119563 10.213054 9.408445 10.341990 40 H 12.356294 11.481020 9.143316 8.407703 8.940757 41 H 9.923096 9.026558 6.719620 5.935912 6.509362 42 H 3.739287 3.331380 1.083231 2.176014 2.844157 43 H 4.119941 2.786739 1.087948 2.150361 3.469274 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428370 1.391947 0.000000 19 C 2.811628 2.398629 1.384514 0.000000 20 C 2.389169 2.707483 2.354893 1.365811 0.000000 21 C 3.549370 4.676768 4.973550 4.271194 2.990019 22 C 4.494550 5.664760 6.081807 5.487977 4.281619 23 C 6.430230 7.627968 8.222774 7.787175 6.640909 24 C 6.544171 7.633057 7.997536 7.392184 6.289532 25 C 7.848890 8.850374 9.096870 8.428514 7.404511 26 C 8.959951 9.999137 10.340006 9.742043 8.708156 27 C 10.184486 11.161694 11.412894 10.769310 9.792590 28 C 10.426013 11.302081 11.383826 10.644381 9.750892 29 C 9.494871 10.305726 10.272708 9.461089 8.611281 30 C 8.172345 9.039229 9.072956 8.281090 7.362340 31 C 11.784760 12.613559 12.634928 11.874710 11.034239 32 H 4.728404 4.847254 5.040361 5.008291 4.812763 33 H 4.036783 5.143437 6.065261 6.028656 5.070087 34 H 1.079257 2.126836 3.392377 3.889395 3.387799 35 H 3.385397 2.127414 1.086039 2.172355 3.360931 36 H 3.947814 4.854769 4.842458 3.900723 2.686896 37 H 7.286573 8.491930 9.165055 8.799274 7.666507 38 H 8.995736 10.103205 10.581373 10.073872 8.996228 39 H 11.059225 12.061086 12.372856 11.772373 10.783826 40 H 9.914118 10.627543 10.455539 9.578112 8.821052 41 H 7.513996 8.311519 8.231795 7.365816 6.487863 42 H 4.060887 5.004831 5.089145 4.185767 2.943389 43 H 4.396128 5.619710 6.097551 5.469488 4.169058 21 22 23 24 25 21 C 0.000000 22 C 1.376905 0.000000 23 C 3.776058 2.414319 0.000000 24 C 3.515991 2.218339 1.403358 0.000000 25 C 4.792851 3.598275 2.551360 1.467597 0.000000 26 C 6.004913 4.716490 3.012243 2.499922 1.397110 27 C 7.201033 5.971512 4.393705 3.765448 2.413310 28 C 7.394735 6.315419 5.204164 4.250719 2.783345 29 C 6.455522 5.537612 4.960327 3.745611 2.413879 30 C 5.092588 4.157197 3.788774 2.470769 1.398103 31 C 8.773289 7.727936 6.606805 5.678701 4.211350 32 H 6.502727 7.732875 9.810139 9.939841 11.273065 33 H 4.633103 5.290734 6.669226 7.266429 8.715446 34 H 3.878592 4.600030 6.240717 6.583786 7.951284 35 H 6.010374 7.080001 9.171906 8.915899 9.956715 36 H 1.080694 2.083305 4.442257 3.854831 4.912674 37 H 4.819348 3.473674 1.077455 2.232102 2.933654 38 H 6.184133 4.827412 2.704233 2.736335 2.159467 39 H 8.132121 6.856238 5.044699 4.638561 3.393249 40 H 6.936750 6.178784 5.902699 4.610791 3.394531 41 H 4.465588 3.770930 4.061443 2.659482 2.142548 42 H 2.684612 3.865581 6.051283 5.869633 7.064875 43 H 2.813063 3.526194 5.231828 5.432475 6.754204 26 27 28 29 30 26 C 0.000000 27 C 1.382353 0.000000 28 C 2.403229 1.397351 0.000000 29 C 2.786058 2.424163 1.398214 0.000000 30 C 2.413057 2.784926 2.402414 1.381213 0.000000 31 C 3.707856 2.444847 1.428006 2.446479 3.707636 32 H 12.425204 13.664603 13.857961 12.840884 11.518532 33 H 9.577765 10.928279 11.474062 10.772525 9.401553 34 H 8.947013 10.226137 10.607502 9.789756 8.448128 35 H 11.196155 12.225142 12.144755 11.017087 9.870163 36 H 6.234873 7.305235 7.293882 6.206435 4.909576 37 H 2.874553 4.204863 5.250225 5.291700 4.305992 38 H 1.080129 2.124070 3.375569 3.866096 3.399047 39 H 2.140976 1.079806 2.151355 3.401745 3.864716 40 H 3.866024 3.401513 2.151864 1.079986 2.141010 41 H 3.387543 3.864513 3.385318 2.139520 1.079662 42 H 8.260162 9.410109 9.523846 8.513002 7.227675 43 H 7.752505 9.006541 9.372805 8.571940 7.246494 31 32 33 34 35 31 C 0.000000 32 H 15.211797 0.000000 33 H 12.893678 4.154545 0.000000 34 H 11.992654 5.009021 3.572470 0.000000 35 H 13.353830 5.625872 7.020862 4.248730 0.000000 36 H 8.610175 6.653576 5.401840 4.511721 5.828252 37 H 6.580277 10.666256 7.291533 6.988625 10.099318 38 H 4.566910 12.444482 9.314206 8.854030 11.464481 39 H 2.665387 14.558662 11.651019 11.032721 13.186264 40 H 2.667079 13.165370 11.392444 10.308649 11.143191 41 H 4.583000 10.754640 8.959914 7.903529 9.015417 42 H 10.847030 4.578823 3.826694 4.525655 6.122676 43 H 10.748894 5.144548 2.779451 4.438618 7.173179 36 37 38 39 40 36 H 0.000000 37 H 5.516800 0.000000 38 H 6.585783 2.201805 0.000000 39 H 8.302174 4.645014 2.446166 0.000000 40 H 6.530851 6.313339 4.946028 4.292164 0.000000 41 H 4.103936 4.788168 4.288555 4.944315 2.472258 42 H 2.671498 7.019872 8.425670 10.337360 8.855231 43 H 3.372078 6.050759 7.700564 9.821177 9.107882 41 42 43 41 H 0.000000 42 H 6.495833 0.000000 43 H 6.739622 1.779697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355892 0.0584229 0.0556234 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0587018509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0235104477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000043 -0.000063 0.000039 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609109 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002261 0.000006436 -0.000005159 2 9 -0.000003279 0.000002275 -0.000000585 3 9 -0.000004640 -0.000005183 -0.000004632 4 8 0.000003592 0.000008762 0.000002688 5 1 -0.000006832 -0.000000269 -0.000002862 6 7 0.000000808 0.000000781 -0.000003648 7 7 0.000000668 0.000004047 0.000002131 8 7 0.000005450 0.000002300 -0.000002195 9 7 -0.000001152 0.000006238 0.000007859 10 7 0.000004748 -0.000002040 -0.000002177 11 6 -0.000007438 -0.000007919 0.000001717 12 6 -0.000005854 0.000000030 0.000000754 13 6 0.000000975 0.000005391 -0.000003511 14 6 -0.000008175 -0.000016928 0.000004445 15 6 -0.000003434 0.000009487 -0.000001952 16 6 -0.000001516 -0.000004812 0.000002544 17 6 0.000003100 0.000005905 0.000005603 18 6 -0.000002019 -0.000001310 -0.000002793 19 6 -0.000005934 0.000002484 -0.000004979 20 6 0.000013532 0.000000738 0.000014470 21 6 0.000004398 0.000005397 -0.000005836 22 6 -0.000000849 -0.000015384 -0.000004010 23 6 -0.000003698 -0.000004646 0.000004144 24 6 0.000002354 0.000002458 -0.000004472 25 6 0.000001792 0.000000581 -0.000001527 26 6 -0.000000703 0.000000934 0.000004702 27 6 0.000002813 -0.000001349 -0.000004275 28 6 0.000003268 -0.000000886 -0.000001748 29 6 0.000002865 -0.000003511 0.000001324 30 6 0.000001521 0.000000914 0.000000933 31 6 0.000001138 0.000001987 0.000006166 32 1 -0.000001354 -0.000000205 -0.000000651 33 1 -0.000001339 -0.000001974 -0.000002641 34 1 -0.000003843 0.000000781 -0.000004715 35 1 -0.000000138 0.000004807 0.000001607 36 1 0.000002238 0.000000911 0.000002141 37 1 -0.000000872 -0.000000215 -0.000000475 38 1 0.000000495 -0.000001632 -0.000000985 39 1 0.000001285 -0.000001348 0.000001262 40 1 0.000003115 0.000000709 0.000001509 41 1 0.000002264 -0.000000197 0.000000615 42 1 -0.000000359 -0.000000461 0.000000810 43 1 -0.000001251 -0.000004084 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016928 RMS 0.000004383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008999 RMS 0.000002007 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.79D-09 DEPred=-7.23D-09 R= 6.63D-01 Trust test= 6.63D-01 RLast= 7.62D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00088 0.00382 0.00559 0.00638 0.01162 Eigenvalues --- 0.01235 0.01493 0.01565 0.01634 0.01839 Eigenvalues --- 0.01859 0.01899 0.01974 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02229 0.02236 0.02253 0.02258 0.02263 Eigenvalues --- 0.02301 0.02348 0.02358 0.02478 0.02509 Eigenvalues --- 0.02574 0.02598 0.03576 0.04543 0.05402 Eigenvalues --- 0.05545 0.05991 0.06453 0.06788 0.07558 Eigenvalues --- 0.07942 0.08357 0.09272 0.12026 0.12786 Eigenvalues --- 0.15771 0.15891 0.15960 0.15973 0.16001 Eigenvalues --- 0.16005 0.16008 0.16028 0.16083 0.16108 Eigenvalues --- 0.16224 0.16833 0.19856 0.22046 0.22294 Eigenvalues --- 0.22998 0.23080 0.23579 0.23750 0.23856 Eigenvalues --- 0.23988 0.24310 0.24428 0.24986 0.25016 Eigenvalues --- 0.25079 0.25282 0.25730 0.25883 0.26626 Eigenvalues --- 0.28198 0.28552 0.32897 0.34118 0.34898 Eigenvalues --- 0.35349 0.35491 0.35546 0.35781 0.35814 Eigenvalues --- 0.35879 0.35948 0.36004 0.36110 0.36193 Eigenvalues --- 0.36330 0.36483 0.37067 0.38788 0.40647 Eigenvalues --- 0.41355 0.42009 0.42226 0.42516 0.42962 Eigenvalues --- 0.44107 0.45463 0.45844 0.46242 0.46660 Eigenvalues --- 0.47090 0.47300 0.47423 0.48330 0.49697 Eigenvalues --- 0.50241 0.52116 0.52475 0.52679 0.54110 Eigenvalues --- 0.54387 0.54967 0.55794 0.56411 0.57664 Eigenvalues --- 0.61375 0.70722 1.29100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.67684502D-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: 1.50643 -0.50643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018470 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33870 -0.00001 -0.00002 -0.00002 -0.00003 3.33867 R2 3.16996 0.00000 -0.00001 0.00001 0.00000 3.16996 R3 2.54893 0.00000 0.00000 0.00000 0.00001 2.54893 R4 2.60209 -0.00001 -0.00001 -0.00001 -0.00003 2.60206 R5 1.82361 0.00001 -0.00000 0.00001 0.00000 1.82362 R6 2.66061 -0.00001 -0.00000 -0.00002 -0.00002 2.66059 R7 2.56485 -0.00000 -0.00000 -0.00001 -0.00001 2.56484 R8 2.49020 -0.00000 0.00001 0.00000 0.00001 2.49021 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48889 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 -0.00001 0.00000 -0.00001 2.53982 R12 2.71938 -0.00000 0.00000 -0.00000 0.00000 2.71939 R13 2.53287 0.00001 0.00000 0.00001 0.00001 2.53288 R14 2.51934 -0.00000 0.00000 -0.00000 0.00000 2.51934 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92182 0.00001 -0.00000 0.00001 0.00001 2.92183 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05592 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93983 0.00000 -0.00000 0.00001 0.00001 2.93984 R22 2.78211 -0.00000 -0.00001 -0.00001 -0.00002 2.78210 R23 2.63452 0.00000 0.00000 0.00001 0.00001 2.63452 R24 2.62782 -0.00000 0.00000 -0.00000 0.00000 2.62782 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63039 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58101 0.00001 0.00000 0.00001 0.00001 2.58102 R31 2.60197 0.00000 0.00000 0.00000 0.00001 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 0.00000 2.03610 R35 2.77336 -0.00000 -0.00000 -0.00000 -0.00001 2.77335 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61227 -0.00000 0.00000 -0.00000 -0.00000 2.61227 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 -0.00000 0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 -0.00000 -0.00000 -0.00000 2.64224 R43 2.69854 0.00000 0.00000 0.00000 0.00001 2.69855 R44 2.61011 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04026 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55284 -0.00000 0.00000 0.00000 0.00000 1.55284 A2 1.90682 -0.00000 -0.00000 0.00001 0.00000 1.90682 A3 1.78885 -0.00000 0.00000 -0.00000 -0.00000 1.78885 A4 1.78507 -0.00000 0.00000 -0.00000 -0.00000 1.78507 A5 1.91586 0.00000 0.00000 -0.00000 0.00000 1.91586 A6 2.10703 0.00000 0.00001 0.00001 0.00001 2.10704 A7 2.25359 -0.00000 -0.00001 -0.00001 -0.00002 2.25356 A8 1.95730 -0.00000 -0.00000 -0.00001 -0.00001 1.95729 A9 2.01038 0.00000 -0.00000 0.00001 0.00000 2.01038 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12190 -0.00000 0.00000 -0.00000 0.00000 2.12190 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21963 -0.00000 0.00000 -0.00001 -0.00001 2.21962 A14 2.13905 0.00000 0.00000 0.00001 0.00001 2.13906 A15 1.93016 0.00000 -0.00000 0.00001 0.00000 1.93017 A16 1.87867 0.00000 0.00000 0.00001 0.00001 1.87869 A17 1.91747 -0.00000 -0.00001 -0.00001 -0.00002 1.91745 A18 1.92793 -0.00000 0.00001 0.00000 0.00001 1.92795 A19 1.88814 -0.00000 0.00000 -0.00001 -0.00001 1.88813 A20 1.92174 0.00000 -0.00000 0.00000 -0.00000 1.92174 A21 1.83137 0.00000 0.00000 0.00002 0.00002 1.83139 A22 1.95229 -0.00000 0.00001 -0.00001 0.00000 1.95229 A23 1.95684 0.00000 -0.00001 0.00003 0.00002 1.95686 A24 1.91919 0.00000 0.00000 0.00001 0.00001 1.91920 A25 1.94962 -0.00000 -0.00000 -0.00001 -0.00001 1.94961 A26 1.85630 -0.00000 -0.00001 -0.00003 -0.00004 1.85626 A27 2.09249 0.00000 0.00001 -0.00000 0.00001 2.09250 A28 2.12497 -0.00000 -0.00000 -0.00000 -0.00001 2.12497 A29 2.06257 0.00000 -0.00001 0.00001 0.00000 2.06258 A30 2.06548 -0.00000 0.00000 -0.00001 -0.00000 2.06548 A31 2.13943 0.00001 0.00001 0.00002 0.00004 2.13946 A32 2.07671 -0.00000 -0.00001 -0.00002 -0.00003 2.07668 A33 2.06184 -0.00000 -0.00000 -0.00000 -0.00000 2.06184 A34 2.08886 -0.00000 0.00000 -0.00000 -0.00000 2.08886 A35 2.13155 0.00000 -0.00000 0.00001 0.00001 2.13155 A36 2.08598 -0.00000 -0.00000 -0.00000 -0.00000 2.08598 A37 2.05555 0.00000 0.00000 0.00001 0.00001 2.05556 A38 2.14077 -0.00000 -0.00000 -0.00001 -0.00001 2.14077 A39 2.05580 0.00000 -0.00000 0.00000 0.00000 2.05580 A40 2.03499 0.00000 -0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00001 0.00001 2.08667 A42 2.16059 -0.00000 -0.00000 -0.00001 -0.00001 2.16058 A43 2.22632 -0.00000 -0.00001 0.00001 -0.00000 2.22631 A44 2.04277 0.00000 0.00001 0.00000 0.00001 2.04278 A45 2.01406 -0.00000 -0.00000 -0.00001 -0.00001 2.01405 A46 1.96817 0.00000 0.00001 0.00001 0.00001 1.96819 A47 2.19328 0.00000 -0.00000 0.00001 0.00001 2.19328 A48 2.12040 -0.00000 -0.00000 -0.00002 -0.00002 2.12038 A49 1.95303 -0.00000 0.00000 -0.00001 -0.00001 1.95302 A50 2.10026 0.00000 -0.00000 0.00001 0.00000 2.10026 A51 2.22989 0.00000 0.00000 -0.00000 0.00000 2.22989 A52 1.99341 0.00000 -0.00000 0.00001 0.00000 1.99341 A53 2.10108 -0.00000 -0.00000 -0.00000 -0.00000 2.10108 A54 2.18866 -0.00000 0.00000 -0.00001 -0.00000 2.18866 A55 2.12092 -0.00000 -0.00001 -0.00001 -0.00001 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00001 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10337 0.00000 -0.00000 0.00000 -0.00000 2.10337 A59 2.10809 -0.00000 -0.00000 -0.00001 -0.00001 2.10808 A60 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 A61 2.08854 0.00000 -0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A63 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A66 2.09278 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 -0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 -0.00000 0.00000 -0.00000 2.10142 A70 2.10438 -0.00000 -0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 -0.00000 0.00000 -0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00001 3.14190 A74 3.14126 0.00000 0.00002 -0.00000 0.00001 3.14127 D1 -0.00582 0.00000 -0.00006 0.00008 0.00001 -0.00581 D2 3.08070 0.00000 -0.00002 0.00006 0.00004 3.08074 D3 0.00211 -0.00000 0.00006 -0.00008 -0.00001 0.00210 D4 3.13758 -0.00000 0.00003 -0.00005 -0.00002 3.13756 D5 -2.84953 -0.00000 0.00007 0.00012 0.00018 -2.84934 D6 -0.76935 0.00000 0.00008 0.00013 0.00021 -0.76914 D7 1.31422 0.00000 0.00008 0.00010 0.00018 1.31440 D8 0.00317 0.00000 -0.00004 0.00007 0.00003 0.00320 D9 3.13681 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D10 -0.01130 -0.00000 0.00002 -0.00005 -0.00003 -0.01133 D11 3.13328 -0.00000 0.00001 -0.00001 -0.00000 3.13328 D12 -0.01280 0.00000 -0.00003 0.00003 -0.00000 -0.01281 D13 -3.04099 0.00000 0.00000 0.00007 0.00007 -3.04092 D14 0.00596 -0.00000 0.00005 -0.00006 -0.00001 0.00594 D15 -3.12783 0.00000 0.00000 0.00001 0.00001 -3.12781 D16 0.01596 0.00000 0.00000 0.00002 0.00002 0.01598 D17 -3.12846 -0.00000 0.00001 -0.00002 -0.00000 -3.12846 D18 3.03183 -0.00000 -0.00003 -0.00003 -0.00006 3.03177 D19 -0.11258 -0.00000 -0.00002 -0.00007 -0.00009 -0.11267 D20 1.75949 -0.00000 -0.00004 -0.00006 -0.00011 1.75938 D21 -0.34805 -0.00000 -0.00006 -0.00008 -0.00013 -0.34818 D22 -2.44065 -0.00000 -0.00005 -0.00008 -0.00013 -2.44078 D23 -1.24440 0.00000 -0.00001 -0.00001 -0.00001 -1.24442 D24 2.93124 0.00000 -0.00002 -0.00002 -0.00004 2.93120 D25 0.83864 -0.00000 -0.00001 -0.00002 -0.00003 0.83861 D26 0.00803 -0.00000 0.00004 -0.00005 -0.00001 0.00802 D27 -3.08109 -0.00000 -0.00000 -0.00004 -0.00004 -3.08113 D28 -0.00650 0.00000 0.00001 -0.00000 0.00000 -0.00649 D29 -3.13882 0.00000 -0.00002 0.00003 0.00001 -3.13880 D30 1.21158 -0.00000 0.00003 -0.00000 0.00003 1.21161 D31 -0.89066 -0.00000 0.00001 -0.00001 0.00000 -0.89066 D32 -2.94744 0.00000 0.00002 0.00004 0.00006 -2.94738 D33 -2.99364 0.00000 0.00004 0.00002 0.00005 -2.99359 D34 1.18730 -0.00000 0.00002 0.00001 0.00003 1.18733 D35 -0.86948 0.00000 0.00002 0.00005 0.00008 -0.86940 D36 -0.88908 0.00000 0.00004 0.00002 0.00005 -0.88903 D37 -2.99132 -0.00000 0.00002 0.00001 0.00003 -2.99129 D38 1.23508 0.00000 0.00003 0.00005 0.00008 1.23517 D39 -0.06875 -0.00000 -0.00001 0.00003 0.00002 -0.06873 D40 -3.12358 -0.00000 -0.00003 0.00001 -0.00002 -3.12360 D41 1.95879 0.00000 0.00001 0.00005 0.00005 1.95884 D42 -1.09604 0.00000 -0.00001 0.00003 0.00001 -1.09602 D43 -2.21064 -0.00000 0.00000 0.00002 0.00002 -2.21062 D44 1.01772 -0.00000 -0.00002 0.00000 -0.00002 1.01770 D45 0.10536 -0.00000 -0.00010 -0.00007 -0.00016 0.10520 D46 -3.02635 -0.00000 -0.00009 -0.00005 -0.00014 -3.02649 D47 -1.94468 -0.00000 -0.00010 -0.00010 -0.00020 -1.94487 D48 1.20679 -0.00000 -0.00008 -0.00009 -0.00017 1.20662 D49 2.24438 -0.00000 -0.00009 -0.00008 -0.00018 2.24420 D50 -0.88733 -0.00000 -0.00008 -0.00007 -0.00015 -0.88749 D51 -3.08643 -0.00000 -0.00004 -0.00001 -0.00005 -3.08648 D52 -0.00557 -0.00000 -0.00003 -0.00003 -0.00006 -0.00563 D53 -0.02853 -0.00000 -0.00002 0.00000 -0.00001 -0.02855 D54 3.05233 -0.00000 -0.00001 -0.00002 -0.00002 3.05231 D55 0.04017 0.00000 0.00005 0.00003 0.00008 0.04025 D56 3.13491 0.00000 0.00006 0.00003 0.00009 3.13500 D57 -3.01609 -0.00000 0.00003 0.00001 0.00004 -3.01605 D58 0.07865 -0.00000 0.00004 0.00001 0.00005 0.07870 D59 3.13607 0.00000 -0.00002 0.00000 -0.00002 3.13605 D60 -0.05221 0.00000 -0.00002 -0.00001 -0.00003 -0.05224 D61 0.05298 0.00000 -0.00003 0.00002 -0.00001 0.05296 D62 -3.13531 0.00000 -0.00003 0.00000 -0.00002 -3.13533 D63 -3.10148 -0.00000 0.00003 -0.00001 0.00002 -3.10145 D64 0.08382 0.00000 0.00004 0.00001 0.00005 0.08386 D65 0.08752 -0.00000 0.00003 0.00001 0.00004 0.08755 D66 -3.01038 0.00000 0.00003 0.00003 0.00006 -3.01032 D67 -0.03843 0.00000 -0.00000 0.00001 0.00000 -0.03843 D68 3.05724 0.00000 -0.00001 -0.00001 -0.00002 3.05721 D69 3.04915 -0.00000 -0.00002 -0.00002 -0.00004 3.04911 D70 -0.04428 -0.00000 -0.00003 -0.00002 -0.00005 -0.04432 D71 0.08620 0.00000 -0.00004 0.00006 0.00002 0.08622 D72 -3.11495 0.00000 0.00001 0.00004 0.00005 -3.11490 D73 -3.06513 0.00000 -0.00006 0.00005 -0.00001 -3.06513 D74 0.01691 0.00000 -0.00000 0.00003 0.00002 0.01693 D75 0.00198 0.00000 -0.00006 0.00006 0.00001 0.00199 D76 3.13376 0.00000 -0.00003 0.00003 -0.00000 3.13376 D77 -3.13293 0.00000 -0.00001 0.00003 0.00002 -3.13291 D78 -0.00114 -0.00000 0.00001 -0.00001 0.00000 -0.00114 D79 -3.08799 -0.00000 -0.00005 0.00023 0.00018 -3.08780 D80 0.05466 -0.00000 -0.00005 0.00023 0.00019 0.05484 D81 0.06398 0.00000 -0.00007 0.00027 0.00020 0.06417 D82 -3.07657 0.00000 -0.00007 0.00027 0.00020 -3.07637 D83 -3.13845 0.00000 0.00000 0.00000 0.00001 -3.13844 D84 0.00771 0.00000 -0.00000 0.00002 0.00002 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13493 -0.00000 -0.00000 0.00002 0.00002 -3.13491 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00001 3.13862 D88 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D89 -0.00194 0.00000 -0.00000 -0.00000 -0.00001 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D93 3.13646 0.00000 0.00001 -0.00002 -0.00001 3.13645 D94 -0.00385 0.00000 0.00000 -0.00001 -0.00001 -0.00386 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D97 3.13936 -0.00000 0.00000 -0.00001 -0.00001 3.13935 D98 -0.00194 -0.00000 -0.00000 -0.00001 -0.00001 -0.00194 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14051 0.00000 0.00000 0.00000 0.00001 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000902 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-2.794851D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233461 5.343891 7.762142 2 9 0 -0.194000 7.364316 1.411355 3 9 0 2.990786 10.101108 4.849359 4 8 0 2.754827 5.899329 5.089515 5 1 0 1.811640 5.708143 5.018084 6 7 0 4.878388 6.224029 1.533975 7 7 0 4.822337 8.232077 2.564939 8 7 0 4.703174 7.230471 3.464304 9 7 0 1.900059 7.716750 8.766748 10 7 0 -0.130569 9.169645 15.926295 11 6 0 4.928426 7.576196 1.427736 12 6 0 4.726970 6.045382 2.830761 13 6 0 4.436905 7.514189 4.849741 14 6 0 2.941156 7.292399 5.172493 15 6 0 2.057222 8.057154 4.145845 16 6 0 1.276671 7.346144 3.235459 17 6 0 0.554641 8.056725 2.294231 18 6 0 0.537654 9.448360 2.270300 19 6 0 1.343692 10.155555 3.146117 20 6 0 2.095121 9.442919 4.036603 21 6 0 2.586403 7.821049 6.499940 22 6 0 2.230531 7.104980 7.620866 23 6 0 1.795498 5.502649 9.373629 24 6 0 1.660139 6.848038 9.749161 25 6 0 1.278866 7.323860 11.084098 26 6 0 1.083895 6.438348 12.147007 27 6 0 0.721307 6.908989 13.395175 28 6 0 0.549649 8.281468 13.593724 29 6 0 0.744283 9.176006 12.536880 30 6 0 1.106296 8.695357 11.293628 31 6 0 0.174327 8.771569 14.881414 32 1 0 5.053169 8.090547 0.489386 33 1 0 4.634641 5.108427 3.351555 34 1 0 1.258473 6.267514 3.203460 35 1 0 -0.148358 9.934373 1.582795 36 1 0 2.594320 8.895110 6.619247 37 1 0 1.646983 4.628558 9.985852 38 1 0 1.217053 5.374972 12.012163 39 1 0 0.572017 6.221768 14.214579 40 1 0 0.610738 10.235912 12.695429 41 1 0 1.258403 9.376335 10.469733 42 1 0 4.715104 8.544904 5.033105 43 1 0 5.022707 6.850489 5.482174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092755 0.000000 3 F 5.629295 5.427040 0.000000 4 O 2.779077 4.936661 4.215246 0.000000 5 H 2.800083 4.446796 4.551593 0.965016 0.000000 6 N 6.823514 5.200424 5.439352 4.154131 4.670129 7 N 6.484968 5.219904 3.473677 4.011208 4.631680 8 N 5.303780 5.311762 3.618177 2.865188 3.618381 9 N 2.598240 7.655789 4.713893 4.189952 4.253799 10 N 9.320860 14.626918 11.545952 11.681451 11.607896 11 C 7.236762 5.126832 4.673022 4.576575 5.108286 12 C 5.570296 5.288690 4.851596 3.002107 3.660227 13 C 4.248228 5.769769 2.963681 2.344067 3.190950 14 C 3.317198 4.896991 2.827671 1.407924 1.951798 15 C 4.524429 3.609080 2.354616 2.456293 2.517730 16 C 5.041362 2.343193 3.623905 2.777723 2.479313 17 C 6.330557 1.348838 4.079580 4.160383 3.809890 18 C 7.062772 2.369883 3.618768 5.045736 4.812752 19 C 6.726922 3.628348 2.370003 4.887081 4.847959 20 C 5.540831 4.056179 1.376953 3.755112 3.871979 21 C 2.802505 5.816609 2.843697 2.389702 2.694537 22 C 1.766749 6.671104 4.151629 2.852407 2.983471 23 C 1.677470 8.415563 6.560759 4.408095 4.360420 24 C 2.557225 8.557066 6.030021 4.879621 4.868820 25 C 3.983330 9.784320 7.036743 6.335833 6.300073 26 C 4.663301 10.851020 8.384969 7.272603 7.203080 27 C 6.038808 12.027346 9.400592 8.610378 8.532673 28 C 6.743287 12.239456 9.259274 9.102690 9.041915 29 C 6.300864 11.311052 8.062294 8.381060 8.348511 30 C 4.997421 10.055931 6.859741 7.001889 6.985944 31 C 8.165356 13.548377 10.504392 10.525685 10.457086 32 H 8.269695 5.376822 5.225433 5.589723 6.057431 33 H 5.027363 5.671788 5.465578 2.679501 3.332613 34 H 4.752396 2.554269 4.517337 2.435537 1.977815 35 H 8.057910 2.576173 4.533482 6.083350 5.788248 36 H 3.748011 6.102474 2.178100 3.367573 3.651448 37 H 2.408432 9.186707 7.624839 5.178446 5.086387 38 H 4.369981 10.877761 8.762891 7.110750 7.027210 39 H 6.720491 12.876907 10.421471 9.388047 9.293869 40 H 7.134593 11.671503 8.200221 9.014045 8.993580 41 H 4.954027 9.392119 5.925795 6.578419 6.594102 42 H 4.883921 6.213707 2.329979 3.293165 4.059254 43 H 3.904867 6.636989 3.885316 2.490415 3.439664 6 7 8 9 10 6 N 0.000000 7 N 2.257938 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963144 6.875151 6.017461 0.000000 10 N 15.521121 14.280622 13.506543 7.582445 0.000000 11 C 1.357257 1.317067 2.077949 7.940521 15.438288 12 C 1.317761 2.204856 1.344016 6.783867 14.312573 13 C 3.585209 2.425745 1.439038 4.671142 12.095140 14 C 4.258297 3.349802 2.454883 3.765983 11.340362 15 C 4.259248 3.189941 2.854639 4.636089 12.033415 16 C 4.138425 3.715672 3.436084 5.578631 12.898171 17 C 4.757263 4.279866 4.388860 6.619608 13.694571 18 C 5.457148 4.463705 4.867878 6.859917 13.675175 19 C 5.527204 4.017276 4.465812 6.152139 12.902652 20 C 4.936697 3.327107 3.467620 5.039046 12.099304 21 C 5.697761 4.544510 3.747611 2.370731 9.902365 22 C 6.696079 5.792254 4.838050 1.340343 8.877938 23 C 8.454867 7.935350 6.808823 2.298147 7.752034 24 C 8.845100 7.970452 6.993265 1.333176 6.837652 25 C 10.265040 9.271306 8.354392 2.431122 5.370317 26 C 11.273001 10.440758 9.440126 3.704940 4.818498 27 C 12.587238 11.656029 10.704243 4.843993 3.498976 28 C 12.977233 11.827611 10.998250 5.044027 2.586976 29 C 12.118949 10.814858 10.088091 4.204657 3.500506 30 C 10.751138 9.498084 8.739665 2.823624 4.818339 31 C 14.379579 13.175379 12.378847 6.440492 1.158966 32 H 2.146067 2.093140 3.116467 8.865470 16.319736 33 H 2.146527 3.226637 2.126142 6.603454 14.047235 34 H 3.986584 4.119264 3.586264 5.784643 13.123352 35 H 6.247977 5.345112 5.864172 7.792499 14.363882 36 H 6.181556 4.673445 4.143906 2.546034 9.701625 37 H 9.188130 8.839580 7.657731 3.329744 7.685703 38 H 11.131878 10.507672 9.416040 4.059943 5.615697 39 H 13.391884 12.562670 11.560811 5.803234 3.480457 40 H 12.605003 11.152567 10.535387 4.841803 3.482091 41 H 10.143426 8.746240 8.096123 2.462945 5.634363 42 H 4.202027 2.490221 2.046708 4.748727 11.938696 43 H 4.000195 3.234068 2.078050 4.614083 11.874949 11 12 13 14 15 11 C 0.000000 12 C 2.086254 0.000000 13 C 3.457681 2.513526 0.000000 14 C 4.248881 3.198108 1.546165 0.000000 15 C 3.982870 3.592246 2.540310 1.555697 0.000000 16 C 4.081189 3.709492 3.552637 2.554505 1.394130 17 C 4.484609 4.662799 4.679417 3.816285 2.384580 18 C 4.847040 5.426301 5.059515 4.341395 2.786074 19 C 4.738802 5.332874 4.409888 3.854316 2.431433 20 C 4.280007 4.463624 3.140883 2.575025 1.390581 21 C 5.592162 4.604117 2.498335 1.472222 2.424364 22 C 6.771673 5.504550 3.565765 2.556296 3.607277 23 C 8.789315 7.190077 5.611496 4.708002 5.824407 24 C 8.969840 7.610123 5.670847 4.773296 5.746024 25 C 10.326098 9.035569 6.991183 6.140951 7.020179 26 C 11.444557 10.010937 8.102481 7.267921 8.221100 27 C 12.702937 11.331284 9.337900 8.525681 9.415575 28 C 12.949222 11.759739 9.599829 8.809920 9.570031 29 C 11.978295 10.948578 8.688453 7.912549 8.566511 30 C 10.639409 9.578715 7.349272 6.542423 7.238947 31 C 14.318933 13.167266 10.972012 10.203256 10.922825 32 H 1.077320 3.125883 4.441246 5.198955 4.727210 33 H 3.142814 1.075935 2.841013 3.309598 3.996121 34 H 4.281869 3.495528 3.790365 2.785480 2.174604 35 H 5.599890 6.360070 6.128202 5.423195 3.867526 36 H 5.842891 5.198247 2.904000 2.186796 2.666151 37 H 9.627970 7.917641 6.518449 5.651492 6.784486 38 H 11.430214 9.852265 8.139041 7.309593 8.353379 39 H 13.576308 12.119656 10.213124 9.408421 10.341850 40 H 12.356271 11.481097 9.143421 8.407716 8.940620 41 H 9.923068 9.026633 6.719730 5.935924 6.509216 42 H 3.739330 3.331377 1.083232 2.176026 2.844198 43 H 4.119953 2.786692 1.087950 2.150359 3.469282 16 17 18 19 20 16 C 0.000000 17 C 1.382809 0.000000 18 C 2.428371 1.391944 0.000000 19 C 2.811630 2.398624 1.384513 0.000000 20 C 2.389175 2.707484 2.354901 1.365819 0.000000 21 C 3.549334 4.676707 4.973466 4.271110 2.989958 22 C 4.494420 5.664580 6.081597 5.487793 4.281500 23 C 6.429991 7.627640 8.222413 7.786884 6.640734 24 C 6.543965 7.632760 7.997188 7.391888 6.289352 25 C 7.848671 8.850048 9.096479 8.428181 7.404315 26 C 8.959740 9.998822 10.339627 9.741721 8.707966 27 C 10.184271 11.161363 11.412492 10.768971 9.792397 28 C 10.425787 11.301728 11.383395 10.644021 9.750693 29 C 9.494645 10.305368 10.272270 9.460721 8.611082 30 C 8.172117 9.038878 9.072530 8.280729 7.362135 31 C 11.784535 12.613200 12.634486 11.874343 11.034042 32 H 4.728318 4.847202 5.040356 5.008263 4.812661 33 H 4.036932 5.143617 6.065429 6.028769 5.070135 34 H 1.079259 2.126818 3.392366 3.889398 3.387817 35 H 3.385399 2.127418 1.086040 2.172351 3.360937 36 H 3.947850 4.854785 4.842448 3.900695 2.686884 37 H 7.286304 8.491559 9.164652 8.798958 7.666321 38 H 8.995533 10.102910 10.581019 10.073568 8.996041 39 H 11.059016 12.060765 12.372464 11.772043 10.783638 40 H 9.913892 10.627178 10.455089 9.577736 8.820856 41 H 7.513769 8.311165 8.231364 7.365446 6.487657 42 H 4.060958 5.004917 5.089244 4.185849 2.943425 43 H 4.396157 5.619751 6.097604 5.469532 4.169068 21 22 23 24 25 21 C 0.000000 22 C 1.376909 0.000000 23 C 3.776056 2.414310 0.000000 24 C 3.515986 2.218334 1.403359 0.000000 25 C 4.792844 3.598270 2.551357 1.467594 0.000000 26 C 6.004894 4.716473 3.012231 2.499913 1.397111 27 C 7.201021 5.971499 4.393690 3.765440 2.413310 28 C 7.394736 6.315418 5.204150 4.250714 2.783342 29 C 6.455538 5.537624 4.960319 3.745612 2.413877 30 C 5.092600 4.157208 3.788770 2.470771 1.398102 31 C 8.773295 7.727939 6.606794 5.678700 4.211351 32 H 6.502640 7.732829 9.810169 9.939815 11.273026 33 H 4.633133 5.290840 6.669446 7.266586 8.715594 34 H 3.878615 4.599970 6.240545 6.583658 7.951147 35 H 6.010272 7.079751 9.171469 8.915473 9.956229 36 H 1.080696 2.083303 4.442243 3.854810 4.912651 37 H 4.819346 3.473665 1.077455 2.232104 2.933651 38 H 6.184094 4.827375 2.704212 2.736316 2.159465 39 H 8.132103 6.856221 5.044684 4.638553 3.393251 40 H 6.936779 6.178806 5.902693 4.610795 3.394529 41 H 4.465619 3.770958 4.061447 2.659492 2.142549 42 H 2.684574 3.865617 6.051410 5.869698 7.064928 43 H 2.813078 3.526332 5.232109 5.432683 6.754404 26 27 28 29 30 26 C 0.000000 27 C 1.382352 0.000000 28 C 2.403227 1.397350 0.000000 29 C 2.786056 2.424162 1.398212 0.000000 30 C 2.413057 2.784929 2.402415 1.381215 0.000000 31 C 3.707859 2.444852 1.428010 2.446478 3.707639 32 H 12.425177 13.664571 13.857915 12.840828 11.518474 33 H 9.577915 10.928426 11.474204 10.772664 9.401692 34 H 8.946882 10.226001 10.607357 9.789610 8.447982 35 H 11.195678 12.224630 12.144205 11.016529 9.869630 36 H 6.234837 7.305207 7.293871 6.206442 4.909578 37 H 2.874544 4.204845 5.250203 5.291682 4.305982 38 H 1.080131 2.124075 3.375571 3.866096 3.399046 39 H 2.140976 1.079807 2.151355 3.401745 3.864719 40 H 3.866023 3.401512 2.151863 1.079987 2.141012 41 H 3.387546 3.864515 3.385319 2.139521 1.079662 42 H 8.260197 9.410146 9.523897 8.513070 7.227744 43 H 7.752683 9.006722 9.373003 8.572154 7.246710 31 32 33 34 35 31 C 0.000000 32 H 15.211751 0.000000 33 H 12.893822 4.154542 0.000000 34 H 11.992510 5.008928 3.572663 0.000000 35 H 13.353258 5.625933 7.021064 4.248715 0.000000 36 H 8.610170 6.653455 5.401823 4.511801 5.828224 37 H 6.580257 10.666318 7.291794 6.988417 10.098826 38 H 4.566919 12.444458 9.314348 8.853903 11.464039 39 H 2.665392 14.558640 11.651168 11.032591 13.185762 40 H 2.667074 13.165306 11.392580 10.308503 11.142611 41 H 4.583001 10.754572 8.960048 7.903385 9.014879 42 H 10.847084 4.578877 3.826678 4.525749 6.122786 43 H 10.749095 5.144571 2.779373 4.438677 7.173243 36 37 38 39 40 36 H 0.000000 37 H 5.516787 0.000000 38 H 6.585725 2.201797 0.000000 39 H 8.302140 4.644997 2.446174 0.000000 40 H 6.530875 6.313322 4.946029 4.292163 0.000000 41 H 4.103960 4.788165 4.288555 4.944319 2.472260 42 H 2.671370 7.020032 8.425680 10.337388 8.855311 43 H 3.372013 6.051083 7.700708 9.821345 9.108106 41 42 43 41 H 0.000000 42 H 6.495920 0.000000 43 H 6.739853 1.779699 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355831 0.0584240 0.0556246 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0666044736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0314130434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000084 0.000024 0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609109 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001869 0.000002123 -0.000004024 2 9 -0.000002546 0.000003184 0.000001121 3 9 -0.000001296 -0.000000951 -0.000001331 4 8 0.000001188 0.000005654 0.000001115 5 1 -0.000004050 0.000000243 -0.000001628 6 7 -0.000003020 -0.000000691 0.000000868 7 7 -0.000000627 0.000003680 0.000000837 8 7 0.000001415 0.000002633 -0.000000175 9 7 -0.000000645 0.000001816 0.000005250 10 7 0.000003621 -0.000001538 -0.000000223 11 6 -0.000003270 -0.000005315 0.000002205 12 6 -0.000002638 -0.000002508 -0.000004572 13 6 0.000002139 0.000001980 -0.000004511 14 6 -0.000002891 -0.000009905 -0.000000350 15 6 -0.000004286 0.000006741 -0.000002588 16 6 -0.000001622 -0.000002832 0.000002355 17 6 0.000001502 0.000001797 0.000003197 18 6 -0.000001466 0.000002780 -0.000001059 19 6 -0.000002193 0.000001227 -0.000002204 20 6 0.000005369 -0.000000534 0.000006197 21 6 0.000001315 0.000003808 0.000001343 22 6 -0.000001036 -0.000006047 -0.000004817 23 6 -0.000003376 -0.000002595 0.000004865 24 6 0.000002776 0.000001261 -0.000005138 25 6 0.000001242 -0.000001424 0.000000234 26 6 -0.000000373 0.000000502 0.000003762 27 6 0.000002524 -0.000002586 -0.000002929 28 6 0.000001892 0.000000418 0.000001028 29 6 0.000003069 -0.000002526 -0.000000127 30 6 0.000001372 0.000002209 0.000002018 31 6 0.000003571 0.000000518 0.000002036 32 1 -0.000001667 0.000000037 -0.000000085 33 1 -0.000001557 -0.000001223 -0.000002439 34 1 -0.000002175 0.000001419 -0.000002774 35 1 0.000000626 0.000003626 0.000001514 36 1 0.000001777 -0.000000603 0.000000597 37 1 -0.000000802 0.000000106 -0.000000616 38 1 0.000000236 -0.000000742 -0.000000318 39 1 0.000001335 -0.000000911 0.000000617 40 1 0.000003231 0.000000129 0.000001301 41 1 0.000002250 -0.000000606 0.000000742 42 1 -0.000001137 -0.000001507 0.000000179 43 1 -0.000001648 -0.000002849 -0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009905 RMS 0.000002667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005184 RMS 0.000001175 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.83D-09 DEPred=-2.79D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.65D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00096 0.00364 0.00549 0.00619 0.01154 Eigenvalues --- 0.01188 0.01447 0.01562 0.01619 0.01839 Eigenvalues --- 0.01859 0.01911 0.01979 0.02074 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02223 0.02225 Eigenvalues --- 0.02227 0.02233 0.02253 0.02258 0.02269 Eigenvalues --- 0.02328 0.02340 0.02356 0.02482 0.02515 Eigenvalues --- 0.02567 0.02606 0.03584 0.04673 0.05378 Eigenvalues --- 0.05533 0.06077 0.06477 0.06903 0.07406 Eigenvalues --- 0.07907 0.08371 0.09300 0.12026 0.12762 Eigenvalues --- 0.15569 0.15876 0.15947 0.15974 0.16000 Eigenvalues --- 0.16002 0.16008 0.16017 0.16044 0.16094 Eigenvalues --- 0.16208 0.16521 0.19858 0.21965 0.22055 Eigenvalues --- 0.22720 0.23000 0.23372 0.23691 0.23825 Eigenvalues --- 0.24034 0.24082 0.24545 0.24951 0.24994 Eigenvalues --- 0.25092 0.25284 0.25797 0.25878 0.26543 Eigenvalues --- 0.28218 0.28432 0.32919 0.34083 0.34903 Eigenvalues --- 0.35130 0.35446 0.35515 0.35784 0.35814 Eigenvalues --- 0.35878 0.35935 0.35951 0.36077 0.36226 Eigenvalues --- 0.36332 0.36480 0.37044 0.38934 0.40446 Eigenvalues --- 0.41194 0.41575 0.42235 0.42633 0.42961 Eigenvalues --- 0.44188 0.45354 0.46071 0.46251 0.46793 Eigenvalues --- 0.47042 0.47260 0.47441 0.48600 0.50017 Eigenvalues --- 0.50250 0.52110 0.52294 0.52536 0.53700 Eigenvalues --- 0.54220 0.54749 0.55968 0.56473 0.57750 Eigenvalues --- 0.61079 0.71625 1.28935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.92285095D-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: 1.35252 -0.35252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016107 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 3.33867 -0.00000 -0.00001 -0.00001 -0.00002 3.33865 R2 3.16996 0.00000 0.00000 0.00001 0.00001 3.16997 R3 2.54893 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60206 -0.00000 -0.00001 -0.00001 -0.00002 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66059 -0.00001 -0.00001 -0.00001 -0.00002 2.66057 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49021 -0.00000 0.00000 -0.00000 -0.00000 2.49021 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53982 0.00000 -0.00000 0.00000 0.00000 2.53982 R12 2.71939 -0.00000 0.00000 -0.00001 -0.00000 2.71938 R13 2.53288 0.00000 0.00000 0.00001 0.00001 2.53289 R14 2.51934 -0.00000 0.00000 -0.00000 0.00000 2.51934 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92183 0.00000 0.00000 0.00001 0.00001 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93984 0.00000 0.00000 0.00001 0.00002 2.93986 R22 2.78210 0.00000 -0.00001 0.00000 -0.00001 2.78209 R23 2.63452 0.00000 0.00000 0.00000 0.00001 2.63453 R24 2.62782 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63039 0.00000 -0.00000 0.00000 -0.00000 2.63039 R28 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58102 0.00000 0.00001 0.00001 0.00001 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65197 R34 2.03610 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77335 0.00000 -0.00000 0.00001 0.00000 2.77335 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61227 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 0.00000 2.04115 R40 2.64061 0.00000 -0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 -0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55284 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A3 1.78885 -0.00000 -0.00000 0.00000 -0.00000 1.78884 A4 1.78507 -0.00000 -0.00000 -0.00001 -0.00001 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 0.00000 2.10704 A7 2.25356 -0.00000 -0.00001 -0.00001 -0.00002 2.25355 A8 1.95729 -0.00000 -0.00000 0.00000 -0.00000 1.95728 A9 2.01038 0.00000 0.00000 0.00000 0.00001 2.01039 A10 2.15088 -0.00000 -0.00000 0.00000 -0.00000 2.15088 A11 2.12190 -0.00000 0.00000 -0.00001 -0.00001 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21962 -0.00000 -0.00000 -0.00000 -0.00001 2.21962 A14 2.13906 0.00000 0.00000 0.00001 0.00001 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87869 0.00000 0.00000 0.00001 0.00001 1.87870 A17 1.91745 -0.00000 -0.00001 -0.00000 -0.00001 1.91744 A18 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88813 -0.00000 -0.00000 -0.00001 -0.00001 1.88812 A20 1.92174 0.00000 -0.00000 0.00001 0.00001 1.92175 A21 1.83139 0.00000 0.00001 0.00000 0.00001 1.83140 A22 1.95229 -0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95686 0.00000 0.00001 0.00001 0.00001 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00001 1.91920 A25 1.94961 -0.00000 -0.00000 -0.00001 -0.00001 1.94960 A26 1.85626 -0.00000 -0.00001 -0.00001 -0.00002 1.85623 A27 2.09250 -0.00000 0.00000 -0.00001 -0.00000 2.09249 A28 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12496 A29 2.06258 0.00000 0.00000 0.00001 0.00001 2.06258 A30 2.06548 -0.00000 -0.00000 -0.00001 -0.00001 2.06547 A31 2.13946 0.00000 0.00001 0.00002 0.00003 2.13949 A32 2.07668 -0.00000 -0.00001 -0.00001 -0.00002 2.07666 A33 2.06184 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 A34 2.08886 -0.00000 -0.00000 -0.00000 -0.00001 2.08885 A35 2.13155 0.00000 0.00000 0.00001 0.00001 2.13156 A36 2.08598 -0.00000 -0.00000 -0.00000 -0.00001 2.08598 A37 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 A38 2.14077 -0.00000 -0.00000 -0.00000 -0.00001 2.14076 A39 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 A40 2.03500 0.00000 0.00000 0.00001 0.00001 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16058 -0.00000 -0.00000 -0.00001 -0.00001 2.16057 A43 2.22631 -0.00000 -0.00000 -0.00000 -0.00000 2.22631 A44 2.04278 0.00000 0.00000 0.00000 0.00001 2.04279 A45 2.01405 0.00000 -0.00000 0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 0.00000 1.96819 A47 2.19328 0.00000 0.00000 0.00000 0.00001 2.19329 A48 2.12038 -0.00000 -0.00001 -0.00000 -0.00001 2.12037 A49 1.95302 -0.00000 -0.00000 -0.00001 -0.00001 1.95301 A50 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A51 2.22989 0.00000 0.00000 0.00001 0.00001 2.22989 A52 1.99341 0.00000 0.00000 0.00000 0.00000 1.99341 A53 2.10108 -0.00000 -0.00000 -0.00000 -0.00000 2.10107 A54 2.18866 -0.00000 -0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10338 A59 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A60 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A61 2.08854 0.00000 -0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09152 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 -0.00000 0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 -0.00000 0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 0.00000 2.07942 A72 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14127 -0.00000 0.00001 -0.00001 -0.00000 3.14127 D1 -0.00581 0.00000 0.00000 0.00001 0.00001 -0.00579 D2 3.08074 0.00000 0.00001 0.00001 0.00002 3.08076 D3 0.00210 -0.00000 -0.00000 -0.00000 -0.00001 0.00210 D4 3.13756 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0.00001 -0.00000 -3.12360 D41 1.95884 0.00000 0.00002 0.00001 0.00003 1.95887 D42 -1.09602 0.00000 0.00001 0.00001 0.00002 -1.09600 D43 -2.21062 -0.00000 0.00001 -0.00000 0.00001 -2.21062 D44 1.01770 -0.00000 -0.00001 0.00000 -0.00000 1.01770 D45 0.10520 -0.00000 -0.00006 -0.00005 -0.00011 0.10509 D46 -3.02649 -0.00000 -0.00005 -0.00004 -0.00009 -3.02658 D47 -1.94487 -0.00000 -0.00007 -0.00006 -0.00013 -1.94500 D48 1.20662 -0.00000 -0.00006 -0.00004 -0.00010 1.20652 D49 2.24420 -0.00000 -0.00006 -0.00005 -0.00011 2.24409 D50 -0.88749 -0.00000 -0.00005 -0.00004 -0.00009 -0.88758 D51 -3.08648 0.00000 -0.00002 0.00000 -0.00001 -3.08650 D52 -0.00563 -0.00000 -0.00002 -0.00002 -0.00004 -0.00567 D53 -0.02855 0.00000 -0.00000 -0.00000 -0.00001 -0.02855 D54 3.05231 -0.00000 -0.00001 -0.00002 -0.00003 3.05228 D55 0.04025 -0.00000 0.00003 -0.00001 0.00002 0.04027 D56 3.13500 -0.00000 0.00003 -0.00001 0.00002 3.13502 D57 -3.01605 -0.00000 0.00002 -0.00000 0.00001 -3.01603 D58 0.07870 -0.00000 0.00002 -0.00000 0.00002 0.07872 D59 3.13605 0.00000 -0.00001 0.00001 -0.00000 3.13605 D60 -0.05224 0.00000 -0.00001 0.00001 -0.00000 -0.05225 D61 0.05296 0.00000 -0.00001 0.00003 0.00002 0.05299 D62 -3.13533 0.00000 -0.00001 0.00003 0.00002 -3.13532 D63 -3.10145 -0.00000 0.00001 -0.00001 0.00000 -3.10145 D64 0.08386 -0.00000 0.00002 -0.00001 0.00001 0.08387 D65 0.08755 -0.00000 0.00001 -0.00001 0.00001 0.08756 D66 -3.01032 -0.00000 0.00002 -0.00001 0.00001 -3.01031 D67 -0.03843 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 -0.00001 0.00000 -0.00000 3.05721 D69 3.04911 0.00000 -0.00001 0.00000 -0.00001 3.04910 D70 -0.04432 0.00000 -0.00002 0.00000 -0.00001 -0.04434 D71 0.08622 0.00000 0.00001 0.00004 0.00005 0.08627 D72 -3.11490 0.00000 0.00002 0.00004 0.00005 -3.11485 D73 -3.06513 0.00000 -0.00000 0.00003 0.00002 -3.06511 D74 0.01693 0.00000 0.00001 0.00002 0.00003 0.01696 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13375 D77 -3.13291 0.00000 0.00001 -0.00002 -0.00001 -3.13292 D78 -0.00114 -0.00000 0.00000 -0.00002 -0.00002 -0.00116 D79 -3.08780 -0.00000 0.00006 -0.00015 -0.00009 -3.08789 D80 0.05484 -0.00000 0.00007 -0.00015 -0.00008 0.05476 D81 0.06417 -0.00000 0.00007 -0.00015 -0.00009 0.06409 D82 -3.07637 0.00000 0.00007 -0.00015 -0.00008 -3.07644 D83 -3.13844 0.00000 0.00000 0.00000 0.00001 -3.13844 D84 0.00773 0.00000 0.00001 -0.00001 0.00000 0.00773 D85 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13491 -0.00000 0.00001 -0.00001 -0.00001 -3.13492 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00001 3.13861 D88 -0.00155 -0.00000 -0.00000 -0.00001 -0.00001 -0.00156 D89 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 -0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 -0.00000 0.00001 0.00001 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 0.00000 3.13935 D98 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000748 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-1.129941D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233493 5.343866 7.762146 2 9 0 -0.194114 7.364243 1.411569 3 9 0 2.990863 10.101061 4.849362 4 8 0 2.754984 5.899285 5.089536 5 1 0 1.811800 5.708085 5.018064 6 7 0 4.878286 6.224138 1.533867 7 7 0 4.822235 8.232162 2.564884 8 7 0 4.703238 7.230526 3.464237 9 7 0 1.900181 7.716735 8.766751 10 7 0 -0.130729 9.169717 15.926203 11 6 0 4.928223 7.576309 1.427654 12 6 0 4.727041 6.045451 2.830667 13 6 0 4.437024 7.514184 4.849694 14 6 0 2.941290 7.292349 5.172508 15 6 0 2.057280 8.057100 4.145911 16 6 0 1.276680 7.346077 3.235571 17 6 0 0.554574 8.056658 2.294403 18 6 0 0.537549 9.448292 2.270487 19 6 0 1.343634 10.155492 3.146253 20 6 0 2.095153 9.442865 4.036679 21 6 0 2.586587 7.821007 6.499962 22 6 0 2.230654 7.104944 7.620876 23 6 0 1.795468 5.502635 9.373622 24 6 0 1.660169 6.848031 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083689 6.438360 12.146945 27 6 0 0.721065 6.909014 13.395095 28 6 0 0.549568 8.281510 13.593665 29 6 0 0.744401 9.176049 12.536861 30 6 0 1.106450 8.695387 11.293624 31 6 0 0.174203 8.771629 14.881337 32 1 0 5.052824 8.090689 0.489301 33 1 0 4.634844 5.108473 3.351445 34 1 0 1.258503 6.267447 3.203528 35 1 0 -0.148525 9.934305 1.583044 36 1 0 2.594573 8.895065 6.619288 37 1 0 1.646889 4.628547 9.985834 38 1 0 1.216714 5.374970 12.012082 39 1 0 0.571621 6.221791 14.214470 40 1 0 0.610979 10.235968 12.695428 41 1 0 1.258709 9.376367 10.469759 42 1 0 4.715213 8.544894 5.033103 43 1 0 5.022859 6.850453 5.482066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092603 0.000000 3 F 5.629283 5.427032 0.000000 4 O 2.779080 4.936671 4.215240 0.000000 5 H 2.800083 4.446724 4.551581 0.965019 0.000000 6 N 6.823582 5.200388 5.439247 4.154121 4.670040 7 N 6.485012 5.219883 3.473550 4.011198 4.631606 8 N 5.303881 5.311815 3.618117 2.865221 3.618372 9 N 2.598237 7.655653 4.713867 4.189955 4.253838 10 N 9.320864 14.626632 11.545915 11.681456 11.607920 11 C 7.236792 5.126751 4.672882 4.576544 5.108170 12 C 5.570412 5.288745 4.851538 3.002143 3.660212 13 C 4.248318 5.769803 2.963665 2.344074 3.190947 14 C 3.317196 4.896998 2.827675 1.407913 1.951792 15 C 4.524362 3.609079 2.354612 2.456295 2.517694 16 C 5.041252 2.343192 3.623904 2.777729 2.479245 17 C 6.330420 1.348840 4.079572 4.160388 3.809822 18 C 7.062638 2.369880 3.618765 5.045742 4.812696 19 C 6.726817 3.628342 2.370002 4.887080 4.847915 20 C 5.540762 4.056182 1.376944 3.755109 3.871949 21 C 2.802501 5.816586 2.843689 2.389701 2.694578 22 C 1.766737 6.670999 4.151618 2.852405 2.983502 23 C 1.677476 8.415361 6.560749 4.408105 4.360431 24 C 2.557224 8.556874 6.029997 4.879625 4.868844 25 C 3.983333 9.784098 7.036713 6.335838 6.300098 26 C 4.663306 10.850729 8.384951 7.272609 7.203082 27 C 6.038811 12.027039 9.400569 8.610382 8.532677 28 C 6.743291 12.239195 9.259240 9.102696 9.041940 29 C 6.300867 11.310860 8.062250 8.381066 8.348558 30 C 4.997425 10.055765 6.859697 7.001897 6.985996 31 C 8.165361 13.548101 10.504356 10.525691 10.457112 32 H 8.269700 5.376678 5.225267 5.589676 6.057288 33 H 5.027542 5.671900 5.465562 2.679593 3.332676 34 H 4.752327 2.554246 4.517349 2.435575 1.977768 35 H 8.057757 2.576180 4.533476 6.083357 5.788193 36 H 3.748002 6.102501 2.178098 3.367576 3.651505 37 H 2.408438 9.186476 7.624830 5.178454 5.086388 38 H 4.369984 10.877431 8.762882 7.110754 7.027188 39 H 6.720495 12.876561 10.421455 9.388051 9.293859 40 H 7.134598 11.671351 8.200170 9.014054 8.993642 41 H 4.954032 9.392025 5.925740 6.578430 6.594177 42 H 4.883973 6.213769 2.329978 3.293163 4.059250 43 H 3.905014 6.636997 3.885328 2.490393 3.439651 6 7 8 9 10 6 N 0.000000 7 N 2.257941 0.000000 8 N 2.183984 1.351396 0.000000 9 N 7.963139 6.875117 6.017490 0.000000 10 N 15.521148 14.280607 13.506602 7.582447 0.000000 11 C 1.357255 1.317068 2.077944 7.940473 15.438260 12 C 1.317761 2.204860 1.344017 6.783910 14.312653 13 C 3.585198 2.425745 1.439036 4.671182 12.095214 14 C 4.258255 3.349762 2.454887 3.765979 11.340361 15 C 4.259178 3.189870 2.854645 4.636022 12.033312 16 C 4.138370 3.715632 3.436122 5.578539 12.898008 17 C 4.757208 4.279824 4.388897 6.619479 13.694324 18 C 5.457085 4.463651 4.867904 6.859775 13.674896 19 C 5.527124 4.017195 4.465812 6.152014 12.902427 20 C 4.936608 3.327004 3.467598 5.038961 12.099172 21 C 5.697717 4.544448 3.747600 2.370730 9.902366 22 C 6.696078 5.792234 4.838088 1.340348 8.877943 23 C 8.454945 7.935399 6.808933 2.298151 7.752035 24 C 8.845134 7.970455 6.993332 1.333176 6.837656 25 C 10.265072 9.271303 8.354457 2.431122 5.370319 26 C 11.273078 10.440802 9.440237 3.704944 4.818497 27 C 12.587306 11.656062 10.704345 4.843995 3.498977 28 C 12.977262 11.827601 10.998312 5.044029 2.586977 29 C 12.118938 10.814804 10.088110 4.204658 3.500505 30 C 10.751125 9.498028 8.739680 2.823624 4.818339 31 C 14.379607 13.175366 12.378907 6.440494 1.158966 32 H 2.146065 2.093138 3.116461 8.865393 16.319665 33 H 2.146524 3.226643 2.126149 6.603556 14.047382 34 H 3.986537 4.119242 3.586320 5.784604 13.123247 35 H 6.247927 5.345069 5.864206 7.792334 14.363535 36 H 6.181481 4.673341 4.143852 2.546025 9.701617 37 H 9.188231 8.839648 7.657859 3.329749 7.685710 38 H 11.131989 10.507753 9.416188 4.059946 5.615697 39 H 13.391978 12.562730 11.560940 5.803238 3.480458 40 H 12.604965 11.152481 10.535376 4.841805 3.482088 41 H 10.143375 8.746141 8.096095 2.462945 5.634362 42 H 4.202041 2.490253 2.046716 4.748724 11.938727 43 H 4.000182 3.234088 2.078040 4.614187 11.875119 11 12 13 14 15 11 C 0.000000 12 C 2.086252 0.000000 13 C 3.457672 2.513515 0.000000 14 C 4.248819 3.198106 1.546169 0.000000 15 C 3.982762 3.592245 2.540325 1.555706 0.000000 16 C 4.081095 3.709524 3.552665 2.554514 1.394133 17 C 4.484507 4.662834 4.679445 3.816290 2.384576 18 C 4.846928 5.426323 5.059545 4.341405 2.786075 19 C 4.738676 5.332868 4.409907 3.854323 2.431430 20 C 4.279875 4.463600 3.140886 2.575030 1.390579 21 C 5.592087 4.604114 2.498327 1.472218 2.424348 22 C 6.771637 5.504596 3.565809 2.556292 3.607221 23 C 8.789351 7.190204 5.611601 4.708008 5.824329 24 C 8.969830 7.610206 5.670921 4.773294 5.745940 25 C 10.326082 9.035652 6.991257 6.140949 7.020088 26 C 11.444587 10.011065 8.102599 7.267926 8.220994 27 C 12.702956 11.331404 9.338011 8.525683 9.415465 28 C 12.949199 11.759821 9.599903 8.809919 9.569933 29 C 11.978231 10.948620 8.688486 7.912544 8.566431 30 C 10.639344 9.578752 7.349299 6.542417 7.238874 31 C 14.318907 13.167348 10.972086 10.203255 10.922725 32 H 1.077320 3.125880 4.441238 5.198879 4.727072 33 H 3.142810 1.075936 2.841008 3.309638 3.996175 34 H 4.281786 3.495578 3.790411 2.785513 2.174624 35 H 5.599792 6.360102 6.128234 5.423204 3.867526 36 H 5.842782 5.198209 2.903949 2.186798 2.666170 37 H 9.628027 7.917788 6.518565 5.651498 6.784402 38 H 11.430280 9.852427 8.139191 7.309602 8.353264 39 H 13.576353 12.119801 10.213258 9.408427 10.341733 40 H 12.356177 11.481111 9.143427 8.407709 8.940553 41 H 9.922963 9.026631 6.719713 5.935914 6.509166 42 H 3.739357 3.331378 1.083231 2.176029 2.844233 43 H 4.119961 2.786657 1.087950 2.150355 3.469289 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428376 1.391944 0.000000 19 C 2.811631 2.398618 1.384511 0.000000 20 C 2.389182 2.707486 2.354909 1.365824 0.000000 21 C 3.549319 4.676679 4.973437 4.271079 2.989932 22 C 4.494343 5.664479 6.081493 5.487705 4.281438 23 C 6.429859 7.627463 8.222232 7.786742 6.640647 24 C 6.543839 7.632586 7.997001 7.391734 6.289253 25 C 7.848532 8.849849 9.096261 8.428002 7.404202 26 C 8.959564 9.998571 10.339361 9.741514 8.707843 27 C 10.184089 11.161100 11.412209 10.768749 9.792266 28 C 10.425634 11.301500 11.383141 10.643814 9.750568 29 C 9.494531 10.305193 10.272066 9.460545 8.610971 30 C 8.172015 9.038723 9.072349 8.280568 7.362032 31 C 11.784377 12.612961 12.634217 11.874125 11.033913 32 H 4.728182 4.847041 5.040181 5.008084 4.812493 33 H 4.037024 5.143709 6.065503 6.028812 5.070161 34 H 1.079259 2.126805 3.392361 3.889398 3.387832 35 H 3.385407 2.127426 1.086040 2.172345 3.360942 36 H 3.947879 4.854807 4.842466 3.900704 2.686889 37 H 7.286157 8.491361 9.164451 8.798804 7.666228 38 H 8.995333 10.102631 10.580732 10.073352 8.995915 39 H 11.058814 12.060473 12.372154 11.771807 10.783502 40 H 9.913805 10.627035 10.454914 9.577578 8.820755 41 H 7.513713 8.311069 8.231240 7.365323 6.487571 42 H 4.061008 5.004974 5.089308 4.185902 2.943455 43 H 4.396162 5.619760 6.097624 5.469552 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376911 0.000000 23 C 3.776062 2.414311 0.000000 24 C 3.515985 2.218334 1.403360 0.000000 25 C 4.792844 3.598272 2.551359 1.467596 0.000000 26 C 6.004901 4.716478 3.012231 2.499916 1.397113 27 C 7.201025 5.971503 4.393687 3.765442 2.413311 28 C 7.394737 6.315423 5.204151 4.250717 2.783343 29 C 6.455536 5.537629 4.960322 3.745615 2.413877 30 C 5.092597 4.157213 3.788776 2.470775 1.398102 31 C 8.773297 7.727945 6.606797 5.678704 4.211353 32 H 6.502545 7.732768 9.810176 9.939774 11.272975 33 H 4.633179 5.290942 6.669635 7.266731 8.715740 34 H 3.878638 4.599940 6.240459 6.583584 7.951064 35 H 6.010237 7.079632 9.171255 8.915253 9.955968 36 H 1.080696 2.083303 4.442241 3.854801 4.912641 37 H 4.819350 3.473665 1.077455 2.232108 2.933658 38 H 6.184102 4.827377 2.704205 2.736316 2.159465 39 H 8.132110 6.856226 5.044680 4.638556 3.393253 40 H 6.936776 6.178813 5.902699 4.610799 3.394530 41 H 4.465613 3.770965 4.061457 2.659498 2.142550 42 H 2.684536 3.865625 6.051475 5.869730 7.064958 43 H 2.813095 3.526426 5.232291 5.432834 6.754562 26 27 28 29 30 26 C 0.000000 27 C 1.382349 0.000000 28 C 2.403224 1.397350 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428011 2.446477 3.707639 32 H 12.425171 13.664553 13.857853 12.840725 11.518373 33 H 9.578106 10.928609 11.474350 10.772770 9.401794 34 H 8.946758 10.225873 10.607262 9.789554 8.447939 35 H 11.195355 12.224284 12.143891 11.016277 9.869409 36 H 6.234834 7.305203 7.293863 6.206429 4.909562 37 H 2.874547 4.204847 5.250209 5.291691 4.305994 38 H 1.080131 2.124072 3.375569 3.866093 3.399046 39 H 2.140976 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387546 3.864516 3.385319 2.139522 1.079662 42 H 8.260278 9.410219 9.523928 8.513054 7.227721 43 H 7.752902 9.006935 9.373169 8.572265 7.246809 31 32 33 34 35 31 C 0.000000 32 H 15.211684 0.000000 33 H 12.893970 4.154538 0.000000 34 H 11.992409 5.008804 3.572784 0.000000 35 H 13.352924 5.625765 7.021148 4.248711 0.000000 36 H 8.610162 6.653327 5.401831 4.511860 5.828238 37 H 6.580265 10.666347 7.292004 6.988313 10.098587 38 H 4.566920 12.444491 9.314572 8.853750 11.463693 39 H 2.665395 14.558648 11.651376 11.032441 13.185382 40 H 2.667070 13.165171 11.392660 10.308473 11.142392 41 H 4.583000 10.754432 8.960112 7.903385 9.014727 42 H 10.847115 4.578910 3.826672 4.525809 6.122852 43 H 10.749264 5.144588 2.779316 4.438695 7.173265 36 37 38 39 40 36 H 0.000000 37 H 5.516785 0.000000 38 H 6.585727 2.201790 0.000000 39 H 8.302140 4.644996 2.446174 0.000000 40 H 6.530861 6.313333 4.946027 4.292162 0.000000 41 H 4.103938 4.788180 4.288555 4.944320 2.472260 42 H 2.671276 7.020109 8.425797 10.337488 8.855264 43 H 3.371985 6.051278 7.700967 9.821589 9.108182 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739892 1.779703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355816 0.0584246 0.0556254 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0729165268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0377249870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000146 -0.000089 0.000059 Rot= 1.000000 0.000002 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2466 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000001042 -0.000001465 2 9 -0.000002044 0.000003124 0.000001454 3 9 0.000001362 0.000000973 0.000000575 4 8 -0.000002164 0.000001464 -0.000000121 5 1 -0.000001651 0.000000421 -0.000000955 6 7 -0.000001576 -0.000001314 0.000001067 7 7 -0.000002934 0.000000341 -0.000000660 8 7 0.000001436 0.000001403 0.000001824 9 7 -0.000000004 -0.000000531 0.000002213 10 7 0.000003219 -0.000000856 0.000001248 11 6 -0.000001473 -0.000001806 0.000000300 12 6 -0.000004778 -0.000001520 -0.000005562 13 6 0.000001474 -0.000000263 -0.000002989 14 6 0.000000438 -0.000002256 -0.000001916 15 6 -0.000002486 0.000002984 -0.000001340 16 6 -0.000001294 0.000000295 0.000001545 17 6 -0.000000502 0.000000417 0.000000593 18 6 -0.000000253 0.000003863 0.000000415 19 6 0.000000506 0.000001020 0.000000638 20 6 -0.000000692 -0.000000818 0.000000654 21 6 -0.000000534 0.000000970 0.000003282 22 6 -0.000000726 -0.000000018 -0.000002188 23 6 -0.000002231 -0.000000251 0.000001879 24 6 0.000001962 0.000000197 -0.000003194 25 6 0.000001072 -0.000001679 0.000000859 26 6 0.000000656 -0.000000238 0.000000809 27 6 0.000001890 -0.000002092 -0.000000603 28 6 0.000001673 0.000000424 0.000001852 29 6 0.000002885 -0.000000837 -0.000000197 30 6 0.000001755 0.000000925 0.000001407 31 6 0.000004177 -0.000000713 0.000000107 32 1 -0.000001676 -0.000000097 -0.000000286 33 1 -0.000002068 -0.000000520 -0.000001690 34 1 -0.000001467 0.000001513 -0.000000520 35 1 0.000000320 0.000002574 0.000001413 36 1 0.000001077 -0.000000806 -0.000000172 37 1 -0.000000718 -0.000000049 -0.000000682 38 1 0.000000190 -0.000000450 -0.000000152 39 1 0.000001383 -0.000000661 0.000000137 40 1 0.000003319 -0.000000405 0.000001129 41 1 0.000002183 -0.000000571 0.000000704 42 1 -0.000000504 -0.000001533 -0.000000389 43 1 -0.000001601 -0.000001581 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005562 RMS 0.000001634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003091 RMS 0.000000562 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.30D-09 DEPred=-1.13D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.73D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00094 0.00340 0.00526 0.00621 0.01114 Eigenvalues --- 0.01170 0.01396 0.01553 0.01613 0.01839 Eigenvalues --- 0.01860 0.01913 0.01949 0.02072 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02199 0.02223 Eigenvalues --- 0.02225 0.02238 0.02253 0.02257 0.02264 Eigenvalues --- 0.02278 0.02349 0.02465 0.02483 0.02514 Eigenvalues --- 0.02602 0.02779 0.03599 0.04593 0.05388 Eigenvalues --- 0.05533 0.06121 0.06428 0.06920 0.07612 Eigenvalues --- 0.07925 0.08354 0.09180 0.12073 0.12766 Eigenvalues --- 0.15614 0.15864 0.15960 0.15973 0.15997 Eigenvalues --- 0.16002 0.16007 0.16030 0.16063 0.16092 Eigenvalues --- 0.16233 0.16593 0.19863 0.21985 0.22074 Eigenvalues --- 0.22521 0.23003 0.23279 0.23632 0.23801 Eigenvalues --- 0.24036 0.24096 0.24613 0.24927 0.25000 Eigenvalues --- 0.25095 0.25339 0.25776 0.25882 0.26696 Eigenvalues --- 0.28257 0.28401 0.32825 0.34125 0.34809 Eigenvalues --- 0.34923 0.35488 0.35516 0.35779 0.35817 Eigenvalues --- 0.35875 0.35915 0.35950 0.36093 0.36223 Eigenvalues --- 0.36328 0.36509 0.36813 0.39087 0.40256 Eigenvalues --- 0.41296 0.41506 0.42284 0.42733 0.42961 Eigenvalues --- 0.43975 0.45322 0.46101 0.46327 0.46969 Eigenvalues --- 0.47008 0.47255 0.47423 0.48632 0.49720 Eigenvalues --- 0.50288 0.52179 0.52514 0.52564 0.54118 Eigenvalues --- 0.54468 0.54836 0.56222 0.56681 0.57629 Eigenvalues --- 0.60692 0.68292 1.29039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.38903893D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.43383850D-04 Quartic linear search produced a step of 0.17817. Iteration 1 RMS(Cart)= 0.00004850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 0.00000 -0.00000 3.33865 R2 3.16997 0.00000 0.00000 0.00000 0.00001 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 -0.00000 0.00000 -0.00000 2.60204 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00001 2.66056 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49021 -0.00000 -0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53982 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 -0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51934 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 -0.00000 0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93986 0.00000 0.00000 0.00000 0.00001 2.93986 R22 2.78209 0.00000 -0.00000 0.00000 0.00000 2.78209 R23 2.63453 -0.00000 0.00000 -0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63039 0.00000 -0.00000 0.00000 0.00000 2.63039 R28 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 0.00000 0.00000 2.58104 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65197 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R35 2.77335 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 0.00000 2.04054 R42 2.64224 0.00000 -0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90682 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 -0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 -0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 -0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21962 -0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87870 0.00000 0.00000 0.00000 0.00001 1.87871 A17 1.91744 0.00000 -0.00000 0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A19 1.88812 -0.00000 -0.00000 -0.00000 -0.00001 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83140 0.00000 0.00000 0.00000 0.00001 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 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0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.740087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343870 7.762148 2 9 0 -0.194154 7.364220 1.411648 3 9 0 2.990894 10.101060 4.849357 4 8 0 2.755031 5.899287 5.089550 5 1 0 1.811849 5.708083 5.018064 6 7 0 4.878260 6.224140 1.533844 7 7 0 4.822163 8.232172 2.564847 8 7 0 4.703250 7.230539 3.464213 9 7 0 1.900220 7.716740 8.766756 10 7 0 -0.130800 9.169713 15.926179 11 6 0 4.928141 7.576312 1.427621 12 6 0 4.727044 6.045459 2.830646 13 6 0 4.437062 7.514195 4.849674 14 6 0 2.941335 7.292348 5.172516 15 6 0 2.057296 8.057096 4.145936 16 6 0 1.276680 7.346064 3.235617 17 6 0 0.554558 8.056640 2.294458 18 6 0 0.537538 9.448275 2.270525 19 6 0 1.343636 10.155479 3.146275 20 6 0 2.095167 9.442859 4.036698 21 6 0 2.586650 7.821010 6.499974 22 6 0 2.230699 7.104946 7.620882 23 6 0 1.795468 5.502638 9.373618 24 6 0 1.660185 6.848035 9.749146 25 6 0 1.278861 7.323876 11.084065 26 6 0 1.083633 6.438360 12.146925 27 6 0 0.720994 6.909011 13.395070 28 6 0 0.549537 8.281512 13.593651 29 6 0 0.744427 9.176055 12.536861 30 6 0 1.106492 8.695395 11.293628 31 6 0 0.174154 8.771631 14.881318 32 1 0 5.052696 8.090691 0.489261 33 1 0 4.634901 5.108480 3.351432 34 1 0 1.258509 6.267434 3.203566 35 1 0 -0.148543 9.934286 1.583089 36 1 0 2.594655 8.895068 6.619303 37 1 0 1.646875 4.628551 9.985827 38 1 0 1.216624 5.374966 12.012054 39 1 0 0.571505 6.221785 14.214435 40 1 0 0.611036 10.235977 12.695435 41 1 0 1.258795 9.376377 10.469773 42 1 0 4.715246 8.544905 5.033083 43 1 0 5.022908 6.850463 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092552 0.000000 3 F 5.629282 5.427031 0.000000 4 O 2.779071 4.936667 4.215237 0.000000 5 H 2.800081 4.446693 4.551578 0.965019 0.000000 6 N 6.823582 5.200394 5.439236 4.154116 4.670009 7 N 6.485003 5.219831 3.473510 4.011173 4.631554 8 N 5.303895 5.311823 3.618105 2.865224 3.618359 9 N 2.598239 7.655605 4.713870 4.189950 4.253846 10 N 9.320865 14.626532 11.545925 11.681448 11.607917 11 C 7.236780 5.126709 4.672854 4.576521 5.108115 12 C 5.570419 5.288750 4.851527 3.002140 3.660189 13 C 4.248340 5.769807 2.963659 2.344077 3.190947 14 C 3.317191 4.896997 2.827676 1.407910 1.951791 15 C 4.524339 3.609076 2.354611 2.456295 2.517681 16 C 5.041212 2.343191 3.623905 2.777725 2.479215 17 C 6.330378 1.348839 4.079570 4.160384 3.809794 18 C 7.062608 2.369879 3.618764 5.045740 4.812678 19 C 6.726795 3.628340 2.370001 4.887077 4.847902 20 C 5.540743 4.056183 1.376942 3.755106 3.871938 21 C 2.802500 5.816579 2.843691 2.389700 2.694594 22 C 1.766736 6.670961 4.151620 2.852399 2.983508 23 C 1.677480 8.415287 6.560752 4.408098 4.360427 24 C 2.557224 8.556804 6.029999 4.879615 4.868842 25 C 3.983333 9.784021 7.036718 6.335830 6.300098 26 C 4.663307 10.850628 8.384958 7.272600 7.203073 27 C 6.038811 12.026933 9.400576 8.610372 8.532668 28 C 6.743292 12.239106 9.259247 9.102688 9.041939 29 C 6.300868 11.310793 8.062255 8.381060 8.348564 30 C 4.997427 10.055707 6.859701 7.001891 6.986005 31 C 8.165362 13.548006 10.504364 10.525683 10.457110 32 H 8.269681 5.376615 5.225232 5.589648 6.057224 33 H 5.027567 5.671939 5.465564 2.679616 3.332688 34 H 4.752293 2.554240 4.517352 2.435579 1.977741 35 H 8.057725 2.576181 4.533473 6.083356 5.788176 36 H 3.748001 6.102510 2.178103 3.367576 3.651524 37 H 2.408441 9.186393 7.624833 5.178446 5.086381 38 H 4.369984 10.877318 8.762890 7.110743 7.027173 39 H 6.720495 12.876441 10.421463 9.388041 9.293846 40 H 7.134599 11.671297 8.200175 9.014049 8.993653 41 H 4.954034 9.391990 5.925742 6.578425 6.594193 42 H 4.883990 6.213776 2.329971 3.293164 4.059249 43 H 3.905047 6.636996 3.885325 2.490390 3.439651 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351395 0.000000 9 N 7.963140 6.875107 6.017502 0.000000 10 N 15.521160 14.280617 13.506629 7.582448 0.000000 11 C 1.357254 1.317068 2.077942 7.940462 15.438265 12 C 1.317759 2.204861 1.344019 6.783916 14.312673 13 C 3.585195 2.425742 1.439033 4.671202 12.095250 14 C 4.258249 3.349734 2.454885 3.765979 11.340361 15 C 4.259178 3.189825 2.854649 4.636000 12.033279 16 C 4.138372 3.715584 3.436130 5.578504 12.897948 17 C 4.757204 4.279763 4.388897 6.619440 13.694250 18 C 5.457070 4.463579 4.867895 6.859747 13.674837 19 C 5.527108 4.017128 4.465800 6.151995 12.902390 20 C 4.936602 3.326952 3.467593 5.038943 12.099145 21 C 5.697712 4.544425 3.747599 2.370730 9.902367 22 C 6.696076 5.792220 4.838096 1.340349 8.877945 23 C 8.454953 7.935401 6.808957 2.298152 7.752033 24 C 8.845136 7.970451 6.993349 1.333174 6.837657 25 C 10.265078 9.271303 8.354477 2.431121 5.370319 26 C 11.273091 10.440813 9.440268 3.704944 4.818496 27 C 12.587319 11.656074 10.704376 4.843995 3.498977 28 C 12.977272 11.827607 10.998336 5.044029 2.586976 29 C 12.118942 10.814800 10.088124 4.204657 3.500506 30 C 10.751127 9.498021 8.739692 2.823624 4.818340 31 C 14.379617 13.175373 12.378932 6.440494 1.158966 32 H 2.146064 2.093136 3.116458 8.865374 16.319662 33 H 2.146520 3.226644 2.126152 6.603578 14.047412 34 H 3.986533 4.119197 3.586328 5.784580 13.123196 35 H 6.247908 5.344993 5.864194 7.792305 14.363465 36 H 6.181473 4.673311 4.143842 2.546026 9.701622 37 H 9.188241 8.839654 7.657886 3.329749 7.685705 38 H 11.132006 10.507771 9.416225 4.059947 5.615695 39 H 13.391995 12.562748 11.560976 5.803238 3.480457 40 H 12.604966 11.152472 10.535385 4.841804 3.482090 41 H 10.143371 8.746122 8.096096 2.462943 5.634363 42 H 4.202047 2.490265 2.046718 4.748741 11.938764 43 H 4.000176 3.234100 2.078038 4.614219 11.875175 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457667 2.513513 0.000000 14 C 4.248797 3.198100 1.546171 0.000000 15 C 3.982731 3.592245 2.540330 1.555709 0.000000 16 C 4.081058 3.709526 3.552670 2.554513 1.394134 17 C 4.484456 4.662830 4.679446 3.816289 2.384573 18 C 4.846868 5.426311 5.059541 4.341406 2.786073 19 C 4.738624 5.332854 4.409902 3.854324 2.431428 20 C 4.279840 4.463593 3.140883 2.575030 1.390578 21 C 5.592068 4.604111 2.498330 1.472220 2.424345 22 C 6.771622 5.504599 3.565827 2.556290 3.607202 23 C 8.789348 7.190220 5.611636 4.708007 5.824300 24 C 8.969822 7.610216 5.670947 4.773291 5.745911 25 C 10.326078 9.035665 6.991287 6.140947 7.020058 26 C 11.444591 10.011087 8.102641 7.267925 8.220958 27 C 12.702961 11.331426 9.338052 8.525682 9.415428 28 C 12.949200 11.759837 9.599936 8.809919 9.569902 29 C 11.978224 10.948628 8.688508 7.912543 8.566406 30 C 10.639335 9.578759 7.349318 6.542416 7.238851 31 C 14.318909 13.167365 10.972120 10.203255 10.922693 32 H 1.077320 3.125877 4.441233 5.198852 4.727031 33 H 3.142806 1.075935 2.841009 3.309651 3.996201 34 H 4.281746 3.495580 3.790420 2.785518 2.174629 35 H 5.599726 6.360088 6.128229 5.423206 3.867525 36 H 5.842760 5.198199 2.903939 2.186800 2.666177 37 H 9.628027 7.917808 6.518601 5.651496 6.784372 38 H 11.430289 9.852455 8.139240 7.309601 8.353225 39 H 13.576363 12.119828 10.213305 9.408427 10.341693 40 H 12.356167 11.481116 9.143443 8.407708 8.940533 41 H 9.922946 9.026629 6.719719 5.935913 6.509149 42 H 3.739366 3.331381 1.083231 2.176029 2.844237 43 H 4.119964 2.786651 1.087950 2.150351 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391945 0.000000 19 C 2.811633 2.398617 1.384510 0.000000 20 C 2.389184 2.707486 2.354910 1.365825 0.000000 21 C 3.549313 4.676674 4.973438 4.271080 2.989930 22 C 4.494312 5.664447 6.081471 5.487690 4.281423 23 C 6.429807 7.627404 8.222187 7.786712 6.640623 24 C 6.543789 7.632530 7.996959 7.391704 6.289228 25 C 7.848480 8.849789 9.096214 8.427971 7.404177 26 C 8.959498 9.998493 10.339298 9.741472 8.707813 27 C 10.184021 11.161019 11.412143 10.768706 9.792235 28 C 10.425578 11.301432 11.383086 10.643778 9.750541 29 C 9.494488 10.305142 10.272027 9.460519 8.610949 30 C 8.171977 9.038678 9.072316 8.280546 7.362012 31 C 11.784318 12.612889 12.634160 11.874088 11.033885 32 H 4.728132 4.846972 5.040098 5.008013 4.812447 33 H 4.037059 5.143738 6.065522 6.028823 5.070175 34 H 1.079259 2.126801 3.392361 3.889399 3.387836 35 H 3.385410 2.127428 1.086040 2.172343 3.360942 36 H 3.947886 4.854817 4.842483 3.900719 2.686897 37 H 7.286100 8.491296 9.164401 8.798770 7.666203 38 H 8.995259 10.102543 10.580661 10.073305 8.995883 39 H 11.058739 12.060382 12.372080 11.771758 10.783468 40 H 9.913770 10.626995 10.454885 9.577559 8.820738 41 H 7.513688 8.311043 8.231224 7.365312 6.487557 42 H 4.061015 5.004977 5.089306 4.185898 2.943453 43 H 4.396162 5.619756 6.097619 5.469547 4.169075 21 22 23 24 25 21 C 0.000000 22 C 1.376911 0.000000 23 C 3.776063 2.414312 0.000000 24 C 3.515983 2.218332 1.403359 0.000000 25 C 4.792843 3.598272 2.551357 1.467597 0.000000 26 C 6.004901 4.716478 3.012228 2.499918 1.397113 27 C 7.201025 5.971503 4.393684 3.765443 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537630 4.960321 3.745616 2.413877 30 C 5.092596 4.157215 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502521 7.732747 9.810165 9.939758 11.272963 33 H 4.633192 5.290961 6.669667 7.266755 8.715767 34 H 3.878641 4.599919 6.240414 6.583544 7.951022 35 H 6.010239 7.079611 9.171206 8.915208 9.955916 36 H 1.080696 2.083305 4.442244 3.854801 4.912642 37 H 4.819351 3.473665 1.077454 2.232108 2.933656 38 H 6.184103 4.827378 2.704202 2.736318 2.159465 39 H 8.132111 6.856226 5.044677 4.638558 3.393253 40 H 6.936775 6.178815 5.902698 4.610801 3.394530 41 H 4.465610 3.770965 4.061457 2.659498 2.142550 42 H 2.684532 3.865638 6.051507 5.869754 7.064987 43 H 2.813097 3.526452 5.232344 5.432877 6.754610 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403224 1.397351 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444855 1.428011 2.446477 3.707639 32 H 12.425167 13.664549 13.857846 12.840710 11.518356 33 H 9.578141 10.928643 11.474380 10.772792 9.401814 34 H 8.946701 10.225815 10.607215 9.789522 8.447911 35 H 11.195284 12.224209 12.143829 11.016235 9.869374 36 H 6.234838 7.305206 7.293866 6.206431 4.909563 37 H 2.874543 4.204842 5.250207 5.291689 4.305993 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864721 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387546 3.864516 3.385319 2.139522 1.079662 42 H 8.260321 9.410262 9.523961 8.513074 7.227737 43 H 7.752966 9.006999 9.373221 8.572301 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211678 0.000000 33 H 12.893999 4.154534 0.000000 34 H 11.992360 5.008750 3.572823 0.000000 35 H 13.352857 5.625672 7.021166 4.248711 0.000000 36 H 8.610165 6.653300 5.401836 4.511874 5.828256 37 H 6.580262 10.666339 7.292039 6.988263 10.098532 38 H 4.566919 12.444491 9.314613 8.853683 11.463612 39 H 2.665395 14.558649 11.651415 11.032374 13.185296 40 H 2.667070 13.165154 11.392678 10.308449 11.142361 41 H 4.583000 10.754408 8.960124 7.903372 9.014711 42 H 10.847150 4.578919 3.826672 4.525819 6.122848 43 H 10.749318 5.144593 2.779302 4.438698 7.173259 36 37 38 39 40 36 H 0.000000 37 H 5.516787 0.000000 38 H 6.585731 2.201783 0.000000 39 H 8.302144 4.644991 2.446173 0.000000 40 H 6.530862 6.313333 4.946026 4.292162 0.000000 41 H 4.103937 4.788180 4.288555 4.944320 2.472261 42 H 2.671257 7.020143 8.425848 10.337538 8.855275 43 H 3.371973 6.051334 7.701042 9.821662 9.108209 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739906 1.779705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355824 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758060939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406144907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000049 -0.000026 0.000018 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2878 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001269 -0.000001151 -0.000000092 2 9 -0.000001708 0.000002924 0.000001083 3 9 0.000001531 0.000001135 0.000001085 4 8 -0.000002274 0.000000048 -0.000000666 5 1 -0.000001061 0.000000708 -0.000000589 6 7 -0.000005316 -0.000000718 -0.000000075 7 7 0.000000889 -0.000000747 -0.000001140 8 7 -0.000003682 -0.000000220 0.000000198 9 7 0.000000595 -0.000001160 0.000000113 10 7 0.000003436 -0.000000603 0.000001525 11 6 -0.000001049 0.000000414 -0.000000893 12 6 0.000001383 -0.000001674 -0.000002573 13 6 -0.000001036 -0.000001344 -0.000001639 14 6 0.000000278 0.000000569 -0.000000905 15 6 -0.000000964 0.000000886 -0.000000034 16 6 -0.000001378 0.000001577 0.000000400 17 6 -0.000001336 0.000001149 -0.000000043 18 6 -0.000000094 0.000002858 0.000001367 19 6 0.000001061 0.000001394 0.000001337 20 6 -0.000001450 -0.000000102 -0.000001163 21 6 -0.000000685 -0.000000300 0.000001624 22 6 -0.000000126 0.000001369 -0.000000594 23 6 -0.000000436 0.000000140 0.000000106 24 6 0.000000575 -0.000000454 -0.000000718 25 6 0.000000916 -0.000001019 0.000000699 26 6 0.000001035 -0.000000619 -0.000000281 27 6 0.000001510 -0.000001017 0.000000546 28 6 0.000002121 -0.000000206 0.000001319 29 6 0.000002727 -0.000000252 0.000000443 30 6 0.000001948 -0.000000202 0.000000806 31 6 0.000003667 -0.000001100 -0.000000012 32 1 -0.000001803 -0.000000136 -0.000000641 33 1 -0.000002353 -0.000000438 -0.000001265 34 1 -0.000001617 0.000001468 0.000000279 35 1 -0.000000038 0.000002376 0.000001235 36 1 0.000000802 -0.000000513 -0.000000140 37 1 -0.000000806 -0.000000303 -0.000000644 38 1 0.000000189 -0.000000455 -0.000000097 39 1 0.000001406 -0.000000664 0.000000055 40 1 0.000003367 -0.000000560 0.000001078 41 1 0.000002166 -0.000000385 0.000000691 42 1 -0.000000052 -0.000001400 -0.000000596 43 1 -0.000001067 -0.000001271 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005316 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001619 RMS 0.000000385 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.96D-10 DEPred=-2.74D-10 R= 7.14D-01 Trust test= 7.14D-01 RLast= 1.93D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00301 0.00532 0.00603 0.01067 Eigenvalues --- 0.01172 0.01384 0.01531 0.01613 0.01839 Eigenvalues --- 0.01856 0.01882 0.01930 0.02060 0.02118 Eigenvalues --- 0.02123 0.02155 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02238 0.02251 0.02254 0.02259 Eigenvalues --- 0.02274 0.02352 0.02477 0.02481 0.02507 Eigenvalues --- 0.02602 0.03580 0.04548 0.04784 0.05379 Eigenvalues --- 0.05566 0.06168 0.06423 0.06960 0.07559 Eigenvalues --- 0.07948 0.08346 0.09159 0.12078 0.12784 Eigenvalues --- 0.15606 0.15871 0.15961 0.15965 0.15998 Eigenvalues --- 0.16003 0.16006 0.16033 0.16084 0.16091 Eigenvalues --- 0.16217 0.16759 0.19918 0.21765 0.22056 Eigenvalues --- 0.22921 0.23004 0.23274 0.23632 0.23802 Eigenvalues --- 0.24014 0.24138 0.24436 0.24900 0.25007 Eigenvalues --- 0.25067 0.25344 0.25793 0.25899 0.26683 Eigenvalues --- 0.28257 0.28343 0.32904 0.34208 0.34813 Eigenvalues --- 0.35010 0.35509 0.35510 0.35767 0.35820 Eigenvalues --- 0.35877 0.35934 0.35951 0.36098 0.36221 Eigenvalues --- 0.36322 0.36545 0.36736 0.38722 0.40456 Eigenvalues --- 0.41313 0.41438 0.42305 0.42481 0.42962 Eigenvalues --- 0.43778 0.45285 0.45920 0.46297 0.46736 Eigenvalues --- 0.46985 0.47273 0.47374 0.48532 0.49612 Eigenvalues --- 0.50273 0.52187 0.52504 0.52784 0.54072 Eigenvalues --- 0.54604 0.55034 0.56084 0.56617 0.57462 Eigenvalues --- 0.60726 0.67261 1.29104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.41407328D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12040495D-04 Quartic linear search produced a step of -0.24088. Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 -0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60204 0.00000 0.00000 0.00000 0.00000 2.60204 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66056 0.00000 0.00000 -0.00000 -0.00000 2.66056 R7 2.56484 0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 -0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93986 0.00000 -0.00000 0.00000 0.00000 2.93987 R22 2.78209 0.00000 -0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 -0.00000 0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63039 0.00000 -0.00000 0.00000 0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58104 -0.00000 -0.00000 0.00000 -0.00000 2.58104 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 -0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 -0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 -0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 0.00000 -0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 0.00000 1.95728 A9 2.01039 -0.00000 -0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 -0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 -0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 0.00000 -0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 -0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00001 -0.00000 1.85622 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12496 0.00000 0.00000 0.00000 0.00000 2.12496 A29 2.06259 0.00000 -0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13950 -0.00000 -0.00000 0.00000 0.00000 2.13950 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13157 -0.00000 -0.00000 0.00000 0.00000 2.13157 A36 2.08597 0.00000 0.00000 -0.00000 0.00000 2.08597 A37 2.05558 -0.00000 -0.00000 0.00000 -0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 -0.00000 0.00000 -0.00000 2.05581 A40 2.03500 0.00000 -0.00000 0.00000 0.00000 2.03501 A41 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 -0.00000 0.00000 2.16057 A43 2.22630 0.00000 0.00000 -0.00000 0.00000 2.22631 A44 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 -0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 -0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 -0.00000 0.00000 0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 -0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 -0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 -0.00000 0.00000 2.10107 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 -0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 -0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 -0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 -0.00000 0.00000 -0.00000 2.09153 A66 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 -0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 -0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00001 -0.00000 3.14126 D1 -0.00578 -0.00000 -0.00000 0.00000 -0.00000 -0.00578 D2 3.08077 -0.00000 -0.00000 -0.00000 -0.00001 3.08076 D3 0.00208 0.00000 0.00000 -0.00000 0.00000 0.00209 D4 3.13757 0.00000 -0.00000 0.00001 0.00001 3.13758 D5 -2.84922 0.00000 -0.00001 0.00003 0.00002 -2.84920 D6 -0.76899 0.00000 -0.00001 0.00003 0.00002 -0.76897 D7 1.31452 -0.00000 -0.00001 0.00003 0.00002 1.31453 D8 0.00321 -0.00000 -0.00000 -0.00001 -0.00001 0.00320 D9 3.13681 -0.00000 -0.00000 -0.00001 -0.00001 3.13680 D10 -0.01136 0.00000 0.00001 0.00002 0.00003 -0.01133 D11 3.13330 0.00000 -0.00000 0.00001 0.00000 3.13330 D12 -0.01283 0.00000 0.00001 0.00001 0.00002 -0.01281 D13 -3.04083 0.00000 -0.00000 0.00003 0.00002 -3.04080 D14 0.00595 -0.00000 -0.00000 -0.00000 -0.00001 0.00594 D15 -3.12779 -0.00000 -0.00000 -0.00001 -0.00001 -3.12781 D16 0.01602 -0.00000 -0.00001 -0.00002 -0.00003 0.01599 D17 -3.12847 -0.00000 -0.00000 -0.00001 -0.00001 -3.12848 D18 3.03168 -0.00000 0.00000 -0.00003 -0.00003 3.03165 D19 -0.11280 0.00000 0.00001 -0.00002 -0.00001 -0.11282 D20 1.75924 0.00000 0.00001 -0.00002 -0.00001 1.75923 D21 -0.34834 0.00000 0.00001 -0.00003 -0.00001 -0.34835 D22 -2.44095 0.00000 0.00001 -0.00003 -0.00001 -2.44096 D23 -1.24443 -0.00000 -0.00000 -0.00001 -0.00001 -1.24444 D24 2.93118 -0.00000 -0.00000 -0.00001 -0.00001 2.93117 D25 0.83857 -0.00000 0.00000 -0.00001 -0.00001 0.83856 D26 0.00799 0.00000 0.00000 -0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 0.00000 -0.00000 0.00000 0.00000 -0.00648 D29 -3.13879 -0.00000 -0.00000 0.00000 -0.00000 -3.13879 D30 1.21165 -0.00000 -0.00000 0.00001 0.00001 1.21165 D31 -0.89064 0.00000 0.00000 0.00001 0.00001 -0.89063 D32 -2.94732 -0.00000 -0.00000 0.00001 0.00001 -2.94732 D33 -2.99353 -0.00000 -0.00000 0.00001 0.00001 -2.99352 D34 1.18737 0.00000 -0.00000 0.00001 0.00001 1.18738 D35 -0.86932 0.00000 -0.00000 0.00001 0.00001 -0.86931 D36 -0.88897 -0.00000 -0.00000 0.00001 0.00001 -0.88896 D37 -2.99125 0.00000 -0.00000 0.00001 0.00001 -2.99124 D38 1.23525 -0.00000 -0.00000 0.00001 0.00001 1.23526 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12360 0.00000 -0.00000 0.00000 0.00000 -3.12359 D41 1.95888 -0.00000 -0.00000 0.00000 -0.00000 1.95888 D42 -1.09599 -0.00000 -0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 -0.00000 0.00000 0.00000 -2.21061 D44 1.01770 0.00000 -0.00000 0.00001 0.00001 1.01771 D45 0.10505 0.00000 0.00001 -0.00002 -0.00001 0.10504 D46 -3.02660 0.00000 0.00001 -0.00001 -0.00001 -3.02661 D47 -1.94504 0.00000 0.00001 -0.00003 -0.00001 -1.94506 D48 1.20649 0.00000 0.00001 -0.00002 -0.00001 1.20648 D49 2.24405 -0.00000 0.00001 -0.00003 -0.00002 2.24403 D50 -0.88760 -0.00000 0.00001 -0.00002 -0.00001 -0.88762 D51 -3.08649 0.00000 -0.00000 0.00001 0.00001 -3.08648 D52 -0.00568 0.00000 0.00000 -0.00000 -0.00000 -0.00568 D53 -0.02855 0.00000 -0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00001 -0.00000 3.05226 D55 0.04027 -0.00000 0.00000 -0.00001 -0.00001 0.04026 D56 3.13501 -0.00000 0.00000 -0.00001 -0.00001 3.13500 D57 -3.01603 -0.00000 -0.00000 -0.00000 -0.00000 -3.01603 D58 0.07871 -0.00000 0.00000 -0.00001 -0.00001 0.07870 D59 3.13606 0.00000 -0.00000 0.00001 0.00000 3.13607 D60 -0.05224 -0.00000 -0.00000 0.00000 0.00000 -0.05224 D61 0.05301 0.00000 -0.00001 0.00002 0.00001 0.05302 D62 -3.13529 0.00000 -0.00001 0.00002 0.00001 -3.13528 D63 -3.10146 -0.00000 0.00000 -0.00001 -0.00001 -3.10147 D64 0.08387 -0.00000 0.00000 -0.00001 -0.00001 0.08386 D65 0.08755 -0.00000 0.00000 -0.00001 -0.00000 0.08754 D66 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 -0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 -0.00000 0.00000 0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 0.00000 3.04910 D70 -0.04433 0.00000 -0.00000 0.00001 0.00000 -0.04433 D71 0.08630 0.00000 -0.00001 0.00002 0.00001 0.08631 D72 -3.11482 0.00000 -0.00001 0.00002 0.00001 -3.11481 D73 -3.06510 0.00000 -0.00000 0.00001 0.00001 -3.06509 D74 0.01697 0.00000 -0.00000 0.00001 0.00001 0.01697 D75 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 0.00000 0.00000 -0.00001 -0.00000 -0.00117 D79 -3.08792 0.00000 0.00001 -0.00004 -0.00004 -3.08796 D80 0.05474 0.00000 0.00001 -0.00004 -0.00004 0.05470 D81 0.06406 0.00000 0.00001 -0.00004 -0.00004 0.06403 D82 -3.07646 0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 -0.00000 -0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 0.00000 3.13647 D94 -0.00385 -0.00000 -0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00009 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.208984D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343866 7.762155 2 9 0 -0.194165 7.364198 1.411679 3 9 0 2.990896 10.101062 4.849358 4 8 0 2.755052 5.899285 5.089555 5 1 0 1.811871 5.708079 5.018056 6 7 0 4.878221 6.224162 1.533822 7 7 0 4.822150 8.232188 2.564840 8 7 0 4.703258 7.230548 3.464202 9 7 0 1.900229 7.716737 8.766759 10 7 0 -0.130830 9.169720 15.926168 11 6 0 4.928097 7.576334 1.427606 12 6 0 4.727059 6.045471 2.830628 13 6 0 4.437079 7.514195 4.849665 14 6 0 2.941354 7.292345 5.172519 15 6 0 2.057302 8.057091 4.145947 16 6 0 1.276682 7.346052 3.235637 17 6 0 0.554555 8.056622 2.294478 18 6 0 0.537535 9.448258 2.270537 19 6 0 1.343634 10.155468 3.146281 20 6 0 2.095168 9.442853 4.036705 21 6 0 2.586673 7.821007 6.499981 22 6 0 2.230713 7.104943 7.620886 23 6 0 1.795479 5.502636 9.373624 24 6 0 1.660191 6.848034 9.749148 25 6 0 1.278861 7.323876 11.084065 26 6 0 1.083586 6.438359 12.146916 27 6 0 0.720941 6.909013 13.395058 28 6 0 0.549523 8.281518 13.593646 29 6 0 0.744460 9.176061 12.536865 30 6 0 1.106531 8.695399 11.293636 31 6 0 0.174133 8.771638 14.881310 32 1 0 5.052619 8.090720 0.489247 33 1 0 4.634941 5.108488 3.351410 34 1 0 1.258518 6.267422 3.203587 35 1 0 -0.148548 9.934264 1.583100 36 1 0 2.594684 8.895064 6.619310 37 1 0 1.646891 4.628550 9.985835 38 1 0 1.216543 5.374961 12.012040 39 1 0 0.571415 6.221786 14.214415 40 1 0 0.611100 10.235987 12.695445 41 1 0 1.258869 9.376382 10.469788 42 1 0 4.715264 8.544903 5.033081 43 1 0 5.022928 6.850457 5.482017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092534 0.000000 3 F 5.629288 5.427031 0.000000 4 O 2.779074 4.936661 4.215240 0.000000 5 H 2.800095 4.446669 4.551578 0.965019 0.000000 6 N 6.823590 5.200356 5.439222 4.154110 4.669982 7 N 6.485012 5.219828 3.473501 4.011174 4.631542 8 N 5.303910 5.311823 3.618106 2.865229 3.618355 9 N 2.598239 7.655584 4.713871 4.189951 4.253856 10 N 9.320866 14.626494 11.545921 11.681450 11.607927 11 C 7.236784 5.126677 4.672835 4.576514 5.108089 12 C 5.570443 5.288752 4.851531 3.002154 3.660191 13 C 4.248353 5.769807 2.963668 2.344077 3.190945 14 C 3.317195 4.896995 2.827680 1.407910 1.951792 15 C 4.524335 3.609075 2.354613 2.456294 2.517672 16 C 5.041200 2.343190 3.623907 2.777719 2.479194 17 C 6.330366 1.348839 4.079571 4.160378 3.809774 18 C 7.062601 2.369879 3.618763 5.045736 4.812664 19 C 6.726793 3.628340 2.370001 4.887076 4.847893 20 C 5.540742 4.056182 1.376943 3.755106 3.871931 21 C 2.802501 5.816575 2.843695 2.389701 2.694603 22 C 1.766736 6.670944 4.151623 2.852399 2.983518 23 C 1.677480 8.415264 6.560756 4.408102 4.360441 24 C 2.557224 8.556778 6.030000 4.879616 4.868853 25 C 3.983334 9.783991 7.036718 6.335832 6.300109 26 C 4.663308 10.850582 8.384961 7.272602 7.203079 27 C 6.038811 12.026885 9.400578 8.610374 8.532674 28 C 6.743294 12.239071 9.259245 9.102690 9.041950 29 C 6.300869 11.310775 8.062249 8.381061 8.348578 30 C 4.997428 10.055693 6.859696 7.001893 6.986021 31 C 8.165363 13.547970 10.504360 10.525684 10.457120 32 H 8.269680 5.376566 5.225203 5.589637 6.057189 33 H 5.027603 5.671953 5.465576 2.679643 3.332708 34 H 4.752280 2.554239 4.517354 2.435573 1.977717 35 H 8.057718 2.576180 4.533472 6.083352 5.788162 36 H 3.748003 6.102512 2.178106 3.367575 3.651532 37 H 2.408441 9.186371 7.624837 5.178451 5.086396 38 H 4.369986 10.877261 8.762897 7.110747 7.027175 39 H 6.720496 12.876384 10.421466 9.388043 9.293849 40 H 7.134600 11.671289 8.200165 9.014049 8.993670 41 H 4.954034 9.391993 5.925733 6.578425 6.594213 42 H 4.883997 6.213784 2.329985 3.293162 4.059247 43 H 3.905064 6.636990 3.885337 2.490384 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257944 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963140 6.875108 6.017512 0.000000 10 N 15.521165 14.280619 13.506643 7.582447 0.000000 11 C 1.357254 1.317068 2.077942 7.940457 15.438262 12 C 1.317758 2.204862 1.344020 6.783933 14.312694 13 C 3.585193 2.425741 1.439033 4.671215 12.095267 14 C 4.258238 3.349730 2.454887 3.765980 11.340363 15 C 4.259157 3.189819 2.854651 4.635991 12.033266 16 C 4.138344 3.715582 3.436132 5.578488 12.897924 17 C 4.757163 4.279753 4.388894 6.619424 13.694222 18 C 5.457023 4.463560 4.867887 6.859737 13.674815 19 C 5.527070 4.017108 4.465793 6.151990 12.902375 20 C 4.936577 3.326941 3.467591 5.038937 12.099133 21 C 5.697705 4.544421 3.747603 2.370730 9.902367 22 C 6.696075 5.792221 4.838106 1.340350 8.877945 23 C 8.454963 7.935410 6.808974 2.298152 7.752033 24 C 8.845141 7.970455 6.993362 1.333174 6.837658 25 C 10.265083 9.271307 8.354491 2.431121 5.370319 26 C 11.273105 10.440827 9.440292 3.704946 4.818495 27 C 12.587332 11.656086 10.704398 4.843996 3.498976 28 C 12.977277 11.827610 10.998349 5.044029 2.586976 29 C 12.118938 10.814793 10.088127 4.204656 3.500507 30 C 10.751122 9.498014 8.739695 2.823622 4.818340 31 C 14.379622 13.175375 12.378945 6.440494 1.158966 32 H 2.146064 2.093135 3.116458 8.865361 16.319649 33 H 2.146518 3.226645 2.126153 6.603606 14.047445 34 H 3.986507 4.119196 3.586331 5.784565 13.123175 35 H 6.247855 5.344972 5.864184 7.792295 14.363442 36 H 6.181461 4.673301 4.143840 2.546027 9.701622 37 H 9.188253 8.839663 7.657902 3.329749 7.685706 38 H 11.132030 10.507794 9.416258 4.059950 5.615693 39 H 13.392013 12.562765 11.561003 5.803239 3.480455 40 H 12.604955 11.152458 10.535381 4.841802 3.482091 41 H 10.143357 8.746106 8.096089 2.462940 5.634364 42 H 4.202049 2.490268 2.046718 4.748750 11.938776 43 H 4.000179 3.234102 2.078036 4.614241 11.875206 11 12 13 14 15 11 C 0.000000 12 C 2.086247 0.000000 13 C 3.457665 2.513514 0.000000 14 C 4.248785 3.198108 1.546172 0.000000 15 C 3.982709 3.592253 2.540334 1.555710 0.000000 16 C 4.081033 3.709534 3.552671 2.554512 1.394134 17 C 4.484419 4.662829 4.679445 3.816287 2.384573 18 C 4.846820 5.426304 5.059540 4.341406 2.786072 19 C 4.738581 5.332849 4.409903 3.854325 2.431428 20 C 4.279811 4.463595 3.140888 2.575032 1.390577 21 C 5.592058 4.604121 2.498335 1.472221 2.424344 22 C 6.771617 5.504615 3.565838 2.556292 3.607195 23 C 8.789353 7.190245 5.611651 4.708011 5.824294 24 C 8.969821 7.610237 5.670962 4.773292 5.745901 25 C 10.326077 9.035686 6.991303 6.140949 7.020047 26 C 11.444599 10.011118 8.102667 7.267930 8.220944 27 C 12.702967 11.331455 9.338076 8.525686 9.415412 28 C 12.949198 11.759859 9.599952 8.809920 9.569889 29 C 11.978213 10.948641 8.688514 7.912542 8.566397 30 C 10.639324 9.578770 7.349323 6.542416 7.238843 31 C 14.318906 13.167386 10.972136 10.203256 10.922679 32 H 1.077320 3.125876 4.441230 5.198835 4.726999 33 H 3.142805 1.075935 2.841011 3.309669 3.996220 34 H 4.281725 3.495588 3.790419 2.785516 2.174630 35 H 5.599673 6.360077 6.128227 5.423206 3.867524 36 H 5.842744 5.198203 2.903939 2.186799 2.666178 37 H 9.628033 7.917834 6.518615 5.651500 6.784366 38 H 11.430307 9.852494 8.139274 7.309608 8.353209 39 H 13.576375 12.119862 10.213335 9.408431 10.341675 40 H 12.356149 11.481122 9.143442 8.407706 8.940526 41 H 9.922926 9.026631 6.719713 5.935909 6.509146 42 H 3.739369 3.331382 1.083230 2.176029 2.844245 43 H 4.119968 2.786647 1.087950 2.150350 3.469292 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428379 1.391946 0.000000 19 C 2.811634 2.398618 1.384510 0.000000 20 C 2.389185 2.707486 2.354910 1.365825 0.000000 21 C 3.549310 4.676673 4.973440 4.271084 2.989932 22 C 4.494299 5.664435 6.081464 5.487687 4.281419 23 C 6.429792 7.627388 8.222177 7.786708 6.640620 24 C 6.543770 7.632511 7.996946 7.391697 6.289221 25 C 7.848461 8.849767 9.096199 8.427962 7.404169 26 C 8.959469 9.998459 10.339271 9.741456 8.707801 27 C 10.183992 11.160984 11.412115 10.768688 9.792222 28 C 10.425556 11.301407 11.383067 10.643766 9.750530 29 C 9.494474 10.305130 10.272020 9.460514 8.610941 30 C 8.171966 9.038670 9.072313 8.280544 7.362006 31 C 11.784295 12.612863 12.634139 11.874074 11.033873 32 H 4.728096 4.846917 5.040029 5.007952 4.812405 33 H 4.037078 5.143749 6.065528 6.028830 5.070187 34 H 1.079259 2.126800 3.392361 3.889400 3.387836 35 H 3.385410 2.127428 1.086040 2.172343 3.360941 36 H 3.947887 4.854821 4.842491 3.900728 2.686902 37 H 7.286086 8.491281 9.164392 8.798766 7.666200 38 H 8.995225 10.102501 10.580627 10.073285 8.995871 39 H 11.058705 12.060340 12.372044 11.771736 10.783454 40 H 9.913763 10.626991 10.454885 9.577558 8.820731 41 H 7.513688 8.311048 8.231233 7.365319 6.487555 42 H 4.061021 5.004984 5.089314 4.185908 2.943464 43 H 4.396157 5.619750 6.097616 5.469549 4.169080 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414313 0.000000 24 C 3.515982 2.218332 1.403359 0.000000 25 C 4.792843 3.598273 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012228 2.499920 1.397113 27 C 7.201026 5.971504 4.393684 3.765444 2.413311 28 C 7.394737 6.315425 5.204150 4.250721 2.783345 29 C 6.455532 5.537629 4.960321 3.745617 2.413877 30 C 5.092594 4.157214 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678707 4.211354 32 H 6.502504 7.732735 9.810163 9.939749 11.272954 33 H 4.633212 5.290989 6.669704 7.266788 8.715800 34 H 3.878638 4.599906 6.240400 6.583527 7.951003 35 H 6.010242 7.079605 9.171196 8.915195 9.955901 36 H 1.080695 2.083305 4.442245 3.854801 4.912643 37 H 4.819352 3.473666 1.077454 2.232108 2.933656 38 H 6.184108 4.827381 2.704201 2.736320 2.159465 39 H 8.132113 6.856228 5.044676 4.638559 3.393253 40 H 6.936771 6.178813 5.902699 4.610801 3.394531 41 H 4.465605 3.770963 4.061457 2.659497 2.142549 42 H 2.684533 3.865644 6.051516 5.869763 7.064997 43 H 2.813104 3.526469 5.232366 5.432901 6.754636 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444855 1.428010 2.446477 3.707639 32 H 12.425167 13.664546 13.857834 12.840690 11.518336 33 H 9.578183 10.928684 11.474413 10.772817 9.401838 34 H 8.946673 10.225787 10.607195 9.789511 8.447903 35 H 11.195254 12.224177 12.143809 11.016229 9.869373 36 H 6.234841 7.305208 7.293866 6.206427 4.909560 37 H 2.874542 4.204842 5.250209 5.291691 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151356 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864516 3.385320 2.139522 1.079662 42 H 8.260342 9.410282 9.523972 8.513073 7.227734 43 H 7.753007 9.007038 9.373250 8.572316 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211665 0.000000 33 H 12.894032 4.154533 0.000000 34 H 11.992340 5.008719 3.572844 0.000000 35 H 13.352835 5.625594 7.021168 4.248710 0.000000 36 H 8.610164 6.653277 5.401849 4.511875 5.828265 37 H 6.580264 10.666339 7.292076 6.988249 10.098523 38 H 4.566918 12.444500 9.314664 8.853649 11.463573 39 H 2.665395 14.558652 11.651461 11.032340 13.185255 40 H 2.667070 13.165126 11.392696 10.308444 11.142366 41 H 4.583000 10.754379 8.960139 7.903374 9.014726 42 H 10.847160 4.578922 3.826672 4.525822 6.122856 43 H 10.749347 5.144598 2.779293 4.438688 7.173255 36 37 38 39 40 36 H 0.000000 37 H 5.516787 0.000000 38 H 6.585736 2.201780 0.000000 39 H 8.302147 4.644990 2.446172 0.000000 40 H 6.530857 6.313335 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288554 4.944320 2.472261 42 H 2.671253 7.020150 8.425879 10.337564 8.855266 43 H 3.371976 6.051353 7.701094 9.821709 9.108215 41 42 43 41 H 0.000000 42 H 6.495829 0.000000 43 H 6.739904 1.779705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355829 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0762908765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0410992518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000036 -0.000021 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001282 -0.000000710 0.000000017 2 9 -0.000001647 0.000002771 0.000000730 3 9 0.000001404 0.000000472 0.000000906 4 8 -0.000001909 -0.000000433 -0.000000688 5 1 -0.000001150 0.000000784 -0.000000220 6 7 -0.000002051 -0.000000587 -0.000000528 7 7 -0.000001454 -0.000001135 -0.000001298 8 7 -0.000000858 -0.000000950 -0.000000253 9 7 0.000000959 -0.000000905 -0.000000509 10 7 0.000003620 -0.000000605 0.000001385 11 6 -0.000001507 0.000000813 -0.000001172 12 6 -0.000002999 -0.000000757 -0.000001548 13 6 -0.000000958 -0.000001371 -0.000000810 14 6 -0.000000095 0.000000819 -0.000000458 15 6 -0.000000349 0.000000505 0.000000364 16 6 -0.000001241 0.000001883 -0.000000084 17 6 -0.000001564 0.000001732 0.000000116 18 6 -0.000000155 0.000002253 0.000001482 19 6 0.000000898 0.000001535 0.000001240 20 6 -0.000000822 0.000000285 -0.000000890 21 6 -0.000000325 -0.000000750 0.000000215 22 6 -0.000000137 0.000001093 -0.000000091 23 6 -0.000000310 -0.000000010 -0.000000847 24 6 0.000000296 -0.000000591 0.000000470 25 6 0.000000961 -0.000000552 0.000000449 26 6 0.000001094 -0.000000738 -0.000000396 27 6 0.000001404 -0.000000424 0.000000778 28 6 0.000002416 -0.000000597 0.000000877 29 6 0.000002644 -0.000000237 0.000000853 30 6 0.000001982 -0.000000582 0.000000539 31 6 0.000003290 -0.000001070 0.000000279 32 1 -0.000001612 -0.000000209 -0.000000805 33 1 -0.000002595 -0.000000572 -0.000001110 34 1 -0.000001833 0.000001518 0.000000311 35 1 -0.000000225 0.000002442 0.000001160 36 1 0.000000640 -0.000000241 -0.000000010 37 1 -0.000000890 -0.000000468 -0.000000573 38 1 0.000000200 -0.000000553 -0.000000147 39 1 0.000001406 -0.000000713 0.000000060 40 1 0.000003382 -0.000000560 0.000001065 41 1 0.000002165 -0.000000293 0.000000686 42 1 0.000000100 -0.000001087 -0.000000589 43 1 -0.000000891 -0.000001206 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003620 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000899 RMS 0.000000197 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.23D-10 DEPred=-1.21D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.25D-04 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00085 0.00313 0.00527 0.00616 0.01060 Eigenvalues --- 0.01171 0.01370 0.01505 0.01616 0.01839 Eigenvalues --- 0.01850 0.01871 0.01935 0.02070 0.02118 Eigenvalues --- 0.02124 0.02177 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02237 0.02246 0.02254 0.02258 Eigenvalues --- 0.02286 0.02353 0.02478 0.02489 0.02505 Eigenvalues --- 0.02614 0.03576 0.04607 0.05326 0.05491 Eigenvalues --- 0.05741 0.06240 0.06473 0.07092 0.07436 Eigenvalues --- 0.07938 0.08351 0.09169 0.12071 0.12786 Eigenvalues --- 0.15673 0.15828 0.15942 0.15964 0.16000 Eigenvalues --- 0.16005 0.16006 0.16030 0.16081 0.16092 Eigenvalues --- 0.16112 0.16701 0.19953 0.22046 0.22381 Eigenvalues --- 0.22972 0.23012 0.23400 0.23655 0.23821 Eigenvalues --- 0.23954 0.24206 0.24400 0.24886 0.25007 Eigenvalues --- 0.25064 0.25469 0.25767 0.25907 0.26593 Eigenvalues --- 0.28314 0.28624 0.32952 0.34168 0.34886 Eigenvalues --- 0.35213 0.35440 0.35513 0.35777 0.35824 Eigenvalues --- 0.35878 0.35949 0.35953 0.36091 0.36192 Eigenvalues --- 0.36314 0.36482 0.36938 0.38285 0.40460 Eigenvalues --- 0.41228 0.41446 0.41986 0.42319 0.42964 Eigenvalues --- 0.43745 0.45364 0.45703 0.46245 0.46673 Eigenvalues --- 0.47011 0.47285 0.47393 0.48577 0.49661 Eigenvalues --- 0.50320 0.52193 0.52483 0.52678 0.53529 Eigenvalues --- 0.54115 0.54820 0.55755 0.56508 0.57614 Eigenvalues --- 0.61173 0.67841 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.82016325D-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= 8.54782418D-04 Quartic linear search produced a step of -0.13224. Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60204 0.00000 -0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66056 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 -0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 -0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 -0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 -0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 -0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 -0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58104 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R35 2.77336 0.00000 -0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 -0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 -0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 -0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 -0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 -0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 -0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 -0.00000 -0.00000 -0.00000 1.87871 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 -0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 -0.00000 0.00000 0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12496 0.00000 -0.00000 0.00000 0.00000 2.12496 A29 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13950 -0.00000 -0.00000 -0.00000 -0.00000 2.13950 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13157 -0.00000 -0.00000 -0.00000 -0.00000 2.13156 A36 2.08597 0.00000 -0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03501 -0.00000 -0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 -0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 -0.00000 0.00000 0.00000 2.22631 A44 2.04279 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0.00000 0.83856 D26 0.00799 -0.00000 -0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 0.00000 -0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 0.00000 -0.00000 0.00000 0.00000 -0.00648 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D30 1.21165 0.00000 -0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 0.00000 -0.00000 -0.00000 -0.00000 -0.89063 D32 -2.94732 -0.00000 -0.00000 -0.00001 -0.00001 -2.94732 D33 -2.99352 -0.00000 -0.00000 -0.00000 -0.00001 -2.99353 D34 1.18738 -0.00000 -0.00000 -0.00000 -0.00000 1.18738 D35 -0.86931 -0.00000 -0.00000 -0.00001 -0.00001 -0.86931 D36 -0.88896 0.00000 -0.00000 -0.00000 -0.00001 -0.88896 D37 -2.99124 0.00000 -0.00000 -0.00000 -0.00000 -2.99125 D38 1.23526 -0.00000 -0.00000 -0.00001 -0.00001 1.23525 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 -0.00000 0.00000 0.00000 -3.12359 D41 1.95888 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 -0.00000 -0.00000 0.00000 -0.00000 -1.09599 D43 -2.21061 0.00000 -0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 -0.00000 0.00000 0.00000 1.01771 D45 0.10504 -0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02661 -0.00000 0.00000 0.00001 0.00001 -3.02660 D47 -1.94506 0.00000 0.00000 0.00001 0.00001 -1.94505 D48 1.20648 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24403 0.00000 0.00000 0.00001 0.00001 2.24404 D50 -0.88762 0.00000 0.00000 0.00001 0.00001 -0.88761 D51 -3.08648 0.00000 -0.00000 0.00000 0.00000 -3.08648 D52 -0.00568 0.00000 0.00000 0.00001 0.00001 -0.00567 D53 -0.02855 -0.00000 -0.00000 0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04026 -0.00000 0.00000 -0.00001 -0.00001 0.04025 D56 3.13500 0.00000 0.00000 -0.00001 -0.00001 3.13499 D57 -3.01603 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13607 -0.00000 -0.00000 0.00000 0.00000 3.13607 D60 -0.05224 -0.00000 -0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D62 -3.13528 -0.00000 -0.00000 0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 -0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D68 3.05721 0.00000 -0.00000 0.00000 0.00000 3.05721 D69 3.04910 0.00000 -0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 -0.00000 0.00000 0.00000 -0.04433 D71 0.08631 -0.00000 -0.00000 -0.00000 -0.00000 0.08631 D72 -3.11481 -0.00000 -0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 -0.00000 -0.00000 0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 -0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 0.00000 0.00000 -0.00000 -0.00000 -3.13294 D78 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 -0.00002 -0.00002 -3.08797 D80 0.05470 0.00000 0.00000 -0.00002 -0.00002 0.05468 D81 0.06403 0.00000 0.00001 -0.00002 -0.00002 0.06401 D82 -3.07650 0.00000 0.00001 -0.00002 -0.00002 -3.07652 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13647 -0.00000 -0.00000 0.00000 0.00000 3.13647 D94 -0.00385 -0.00000 -0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 0.00000 -0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.159145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343869 7.762158 2 9 0 -0.194152 7.364196 1.411658 3 9 0 2.990881 10.101069 4.849357 4 8 0 2.755046 5.899290 5.089554 5 1 0 1.811865 5.708081 5.018062 6 7 0 4.878226 6.224154 1.533832 7 7 0 4.822149 8.232183 2.564840 8 7 0 4.703250 7.230548 3.464207 9 7 0 1.900220 7.716738 8.766760 10 7 0 -0.130824 9.169714 15.926175 11 6 0 4.928105 7.576326 1.427610 12 6 0 4.727051 6.045468 2.830637 13 6 0 4.437069 7.514202 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057295 8.057096 4.145941 16 6 0 1.276682 7.346055 3.235626 17 6 0 0.554561 8.056622 2.294461 18 6 0 0.537542 9.448258 2.270517 19 6 0 1.343636 10.155471 3.146263 20 6 0 2.095161 9.442858 4.036695 21 6 0 2.586656 7.821012 6.499979 22 6 0 2.230706 7.104947 7.620886 23 6 0 1.795495 5.502637 9.373628 24 6 0 1.660194 6.848033 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083581 6.438355 12.146918 27 6 0 0.720936 6.909008 13.395061 28 6 0 0.549527 8.281514 13.593652 29 6 0 0.744471 9.176059 12.536873 30 6 0 1.106541 8.695397 11.293643 31 6 0 0.174139 8.771633 14.881316 32 1 0 5.052636 8.090708 0.489250 33 1 0 4.634927 5.108488 3.351424 34 1 0 1.258519 6.267425 3.203582 35 1 0 -0.148534 9.934261 1.583070 36 1 0 2.594657 8.895070 6.619306 37 1 0 1.646918 4.628550 9.985840 38 1 0 1.216530 5.374957 12.012040 39 1 0 0.571405 6.221780 14.214415 40 1 0 0.611118 10.235985 12.695455 41 1 0 1.258885 9.376381 10.469798 42 1 0 4.715251 8.544912 5.033078 43 1 0 5.022917 6.850469 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427032 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446680 4.551580 0.965019 0.000000 6 N 6.823580 5.200351 5.439233 4.154106 4.669985 7 N 6.485006 5.219819 3.473513 4.011171 4.631544 8 N 5.303900 5.311813 3.618113 2.865223 3.618352 9 N 2.598239 7.655599 4.713876 4.189950 4.253851 10 N 9.320866 14.626521 11.545924 11.681450 11.607923 11 C 7.236779 5.126673 4.672849 4.576513 5.108094 12 C 5.570429 5.288741 4.851537 3.002146 3.660186 13 C 4.248345 5.769802 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517677 16 C 5.041214 2.343191 3.623907 2.777721 2.479204 17 C 6.330383 1.348839 4.079572 4.160380 3.809785 18 C 7.062619 2.369879 3.618764 5.045737 4.812673 19 C 6.726808 3.628341 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376944 3.755107 3.871936 21 C 2.802502 5.816579 2.843697 2.389701 2.694598 22 C 1.766738 6.670956 4.151624 2.852399 2.983514 23 C 1.677480 8.415288 6.560759 4.408102 4.360440 24 C 2.557224 8.556799 6.030004 4.879617 4.868851 25 C 3.983334 9.784015 7.036723 6.335832 6.300106 26 C 4.663309 10.850603 8.384967 7.272604 7.203075 27 C 6.038813 12.026908 9.400582 8.610375 8.532670 28 C 6.743295 12.239097 9.259248 9.102691 9.041947 29 C 6.300869 11.310803 8.062252 8.381061 8.348576 30 C 4.997428 10.055721 6.859700 7.001893 6.986019 31 C 8.165364 13.547996 10.504363 10.525684 10.457116 32 H 8.269677 5.376565 5.225220 5.589636 6.057198 33 H 5.027582 5.671941 5.465579 2.679631 3.332697 34 H 4.752290 2.554242 4.517353 2.435571 1.977724 35 H 8.057739 2.576179 4.533473 6.083354 5.788171 36 H 3.748004 6.102510 2.178106 3.367575 3.651526 37 H 2.408440 9.186397 7.624839 5.178450 5.086396 38 H 4.369988 10.877279 8.762904 7.110750 7.027171 39 H 6.720498 12.876404 10.421471 9.388044 9.293845 40 H 7.134600 11.671319 8.200166 9.014049 8.993669 41 H 4.954033 9.392023 5.925735 6.578425 6.594212 42 H 4.883993 6.213775 2.329985 3.293161 4.059246 43 H 3.905049 6.636987 3.885336 2.490384 3.439646 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963139 6.875112 6.017510 0.000000 10 N 15.521162 14.280623 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344020 6.783928 14.312686 13 C 3.585194 2.425741 1.439032 4.671213 12.095263 14 C 4.258239 3.349731 2.454885 3.765981 11.340363 15 C 4.259160 3.189821 2.854649 4.635999 12.033275 16 C 4.138344 3.715577 3.436125 5.578498 12.897939 17 C 4.757161 4.279747 4.388886 6.619439 13.694246 18 C 5.457022 4.463555 4.867879 6.859754 13.674842 19 C 5.527072 4.017106 4.465789 6.152007 12.902399 20 C 4.936581 3.326944 3.467590 5.038949 12.099147 21 C 5.697708 4.544426 3.747604 2.370730 9.902367 22 C 6.696073 5.792222 4.838102 1.340349 8.877945 23 C 8.454953 7.935405 6.808963 2.298151 7.752034 24 C 8.845136 7.970455 6.993357 1.333174 6.837658 25 C 10.265079 9.271310 8.354487 2.431122 5.370319 26 C 11.273101 10.440830 9.440289 3.704947 4.818495 27 C 12.587328 11.656089 10.704395 4.843997 3.498975 28 C 12.977274 11.827613 10.998345 5.044029 2.586975 29 C 12.118935 10.814795 10.088123 4.204655 3.500507 30 C 10.751120 9.498016 8.739690 2.823622 4.818340 31 C 14.379618 13.175378 12.378941 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319656 33 H 2.146519 3.226645 2.126152 6.603594 14.047431 34 H 3.986505 4.119191 3.586322 5.784568 13.123183 35 H 6.247851 5.344963 5.864174 7.792317 14.363478 36 H 6.181467 4.673311 4.143845 2.546030 9.701623 37 H 9.188240 8.839656 7.657889 3.329749 7.685709 38 H 11.132026 10.507798 9.416257 4.059952 5.615692 39 H 13.392009 12.562768 11.561001 5.803240 3.480454 40 H 12.604953 11.152460 10.535376 4.841801 3.482092 41 H 10.143355 8.746107 8.096083 2.462938 5.634364 42 H 4.202047 2.490265 2.046718 4.748753 11.938777 43 H 4.000179 3.234100 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198106 1.546171 0.000000 15 C 3.982714 3.592251 2.540332 1.555710 0.000000 16 C 4.081034 3.709527 3.552667 2.554512 1.394133 17 C 4.484417 4.662821 4.679440 3.816287 2.384573 18 C 4.846820 5.426297 5.059535 4.341405 2.786072 19 C 4.738584 5.332845 4.409899 3.854325 2.431428 20 C 4.279817 4.463594 3.140886 2.575032 1.390577 21 C 5.592064 4.604120 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565835 2.556293 3.607201 23 C 8.789348 7.190231 5.611642 4.708012 5.824304 24 C 8.969822 7.610228 5.670957 4.773294 5.745911 25 C 10.326079 9.035678 6.991299 6.140951 7.020057 26 C 11.444601 10.011110 8.102665 7.267933 8.220953 27 C 12.702970 11.331447 9.338075 8.525688 9.415422 28 C 12.949201 11.759851 9.599948 8.809922 9.569899 29 C 11.978216 10.948633 8.688508 7.912542 8.566407 30 C 10.639327 9.578763 7.349317 6.542416 7.238854 31 C 14.318909 13.167378 10.972132 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198839 4.727006 33 H 3.142806 1.075935 2.841011 3.309664 3.996214 34 H 4.281724 3.495579 3.790413 2.785513 2.174628 35 H 5.599669 6.360068 6.128221 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186799 2.666176 37 H 9.628026 7.917816 6.518604 5.651500 6.784376 38 H 11.430309 9.852487 8.139276 7.309613 8.353219 39 H 13.576377 12.119855 10.213335 9.408435 10.341684 40 H 12.356152 11.481114 9.143434 8.407705 8.940536 41 H 9.922929 9.026623 6.719704 5.935909 6.509158 42 H 3.739366 3.331382 1.083230 2.176028 2.844241 43 H 4.119967 2.786650 1.087950 2.150349 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354908 1.365825 0.000000 21 C 3.549312 4.676677 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487699 4.281428 23 C 6.429808 7.627409 8.222200 7.786727 6.640632 24 C 6.543785 7.632531 7.996968 7.391717 6.289234 25 C 7.848475 8.849789 9.096224 8.427984 7.404183 26 C 8.959482 9.998478 10.339293 9.741477 8.707815 27 C 10.184005 11.161004 11.412138 10.768710 9.792236 28 C 10.425571 11.301430 11.383094 10.643789 9.750545 29 C 9.494491 10.305155 10.272049 9.460539 8.610956 30 C 8.171983 9.038695 9.072341 8.280569 7.362022 31 C 11.784310 12.612886 12.634166 11.874097 11.033887 32 H 4.728099 4.846919 5.040032 5.007959 4.812415 33 H 4.037069 5.143739 6.065519 6.028824 5.070184 34 H 1.079259 2.126801 3.392362 3.889400 3.387834 35 H 3.385409 2.127427 1.086040 2.172343 3.360940 36 H 3.947884 4.854819 4.842490 3.900729 2.686903 37 H 7.286103 8.491304 9.164416 8.798787 7.666212 38 H 8.995237 10.102518 10.580647 10.073305 8.995884 39 H 11.058717 12.060358 12.372066 11.771756 10.783467 40 H 9.913780 10.627018 10.454916 9.577585 8.820746 41 H 7.513706 8.311075 8.231264 7.365346 6.487572 42 H 4.061015 5.004976 5.089305 4.185900 2.943459 43 H 4.396155 5.619748 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499921 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315426 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678707 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633207 5.290977 6.669684 7.266772 8.715786 34 H 3.878636 4.599909 6.240410 6.583534 7.951012 35 H 6.010248 7.079620 9.171223 8.915222 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638560 3.393253 40 H 6.936769 6.178812 5.902700 4.610800 3.394531 41 H 4.465602 3.770961 4.061456 2.659496 2.142549 42 H 2.684539 3.865645 6.051512 5.869763 7.064999 43 H 2.813103 3.526461 5.232350 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425172 13.664552 13.857841 12.840697 11.518344 33 H 9.578169 10.928671 11.474399 10.772802 9.401823 34 H 8.946679 10.225793 10.607204 9.789520 8.447913 35 H 11.195282 12.224207 12.143843 11.016266 9.869409 36 H 6.234845 7.305212 7.293868 6.206427 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410286 9.523973 8.513071 7.227733 43 H 7.753000 9.007030 9.373238 8.572301 7.246839 31 32 33 34 35 31 C 0.000000 32 H 15.211672 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992347 5.008722 3.572832 0.000000 35 H 13.352871 5.625593 7.021158 4.248711 0.000000 36 H 8.610166 6.653289 5.401848 4.511868 5.828266 37 H 6.580266 10.666334 7.292052 6.988261 10.098553 38 H 4.566917 12.444505 9.314651 8.853654 11.463597 39 H 2.665394 14.558657 11.651447 11.032346 13.185284 40 H 2.667070 13.165134 11.392681 10.308455 11.142406 41 H 4.583000 10.754387 8.960124 7.903385 9.014764 42 H 10.847161 4.578919 3.826672 4.525815 6.122846 43 H 10.749335 5.144597 2.779297 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944320 2.472261 42 H 2.671264 7.020144 8.425887 10.337571 8.855262 43 H 3.371979 6.051335 7.701092 9.821703 9.108197 41 42 43 41 H 0.000000 42 H 6.495824 0.000000 43 H 6.739884 1.779705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355834 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757883343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405967078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000009 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3458 1204. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001204 -0.000000385 -0.000000390 2 9 -0.000001743 0.000002739 0.000000662 3 9 0.000001060 0.000000072 0.000000475 4 8 -0.000001718 0.000000009 -0.000000639 5 1 -0.000001613 0.000000662 -0.000000308 6 7 -0.000002394 -0.000000517 -0.000001079 7 7 -0.000000997 -0.000000799 -0.000000895 8 7 -0.000001024 -0.000000712 -0.000000590 9 7 0.000000731 -0.000000369 -0.000000034 10 7 0.000003707 -0.000000720 0.000001125 11 6 -0.000001686 0.000000052 -0.000000863 12 6 -0.000002355 -0.000000569 -0.000001317 13 6 -0.000000824 -0.000000940 -0.000000814 14 6 -0.000000621 0.000000028 -0.000000107 15 6 -0.000000398 0.000000766 0.000000202 16 6 -0.000001253 0.000001505 0.000000063 17 6 -0.000001294 0.000002066 0.000000471 18 6 -0.000000153 0.000002094 0.000001088 19 6 0.000000441 0.000001307 0.000000900 20 6 -0.000000058 0.000000655 0.000000267 21 6 -0.000000048 -0.000000381 -0.000000216 22 6 -0.000000033 0.000000045 0.000000117 23 6 -0.000000469 -0.000000207 -0.000000636 24 6 0.000000321 -0.000000447 0.000000178 25 6 0.000001114 -0.000000445 0.000000226 26 6 0.000001005 -0.000000618 -0.000000177 27 6 0.000001524 -0.000000593 0.000000415 28 6 0.000002486 -0.000000657 0.000000646 29 6 0.000002655 -0.000000370 0.000000797 30 6 0.000001992 -0.000000550 0.000000506 31 6 0.000003075 -0.000000746 0.000000893 32 1 -0.000001646 -0.000000242 -0.000000791 33 1 -0.000002554 -0.000000623 -0.000001257 34 1 -0.000001941 0.000001410 0.000000091 35 1 -0.000000252 0.000002587 0.000001249 36 1 0.000000672 -0.000000103 0.000000135 37 1 -0.000000855 -0.000000455 -0.000000552 38 1 0.000000230 -0.000000641 -0.000000224 39 1 0.000001399 -0.000000768 0.000000149 40 1 0.000003354 -0.000000455 0.000001101 41 1 0.000002153 -0.000000285 0.000000688 42 1 0.000000072 -0.000001049 -0.000000560 43 1 -0.000000860 -0.000001346 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000055 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -1.77D-11 DEPred=-2.16D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 5.65D-05 DXMaxT set to 1.54D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00318 0.00522 0.00620 0.01058 Eigenvalues --- 0.01168 0.01369 0.01516 0.01614 0.01839 Eigenvalues --- 0.01862 0.01894 0.01926 0.02071 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02193 0.02223 Eigenvalues --- 0.02225 0.02234 0.02241 0.02254 0.02258 Eigenvalues --- 0.02283 0.02356 0.02478 0.02488 0.02504 Eigenvalues --- 0.02620 0.03595 0.04627 0.05328 0.05491 Eigenvalues --- 0.05705 0.06250 0.06458 0.07150 0.07403 Eigenvalues --- 0.07944 0.08352 0.09181 0.12036 0.12767 Eigenvalues --- 0.15371 0.15778 0.15921 0.15967 0.15997 Eigenvalues --- 0.16002 0.16008 0.16010 0.16051 0.16089 Eigenvalues --- 0.16112 0.16545 0.19882 0.22026 0.22248 Eigenvalues --- 0.22976 0.23010 0.23377 0.23653 0.23831 Eigenvalues --- 0.23903 0.24174 0.24435 0.24899 0.25019 Eigenvalues --- 0.25064 0.25528 0.25752 0.25883 0.26276 Eigenvalues --- 0.28328 0.28494 0.32950 0.34016 0.34899 Eigenvalues --- 0.34974 0.35367 0.35513 0.35778 0.35824 Eigenvalues --- 0.35877 0.35926 0.35953 0.36079 0.36226 Eigenvalues --- 0.36320 0.36465 0.36920 0.38349 0.40472 Eigenvalues --- 0.41142 0.41503 0.42092 0.42362 0.42963 Eigenvalues --- 0.43765 0.45375 0.45720 0.46227 0.46692 Eigenvalues --- 0.46986 0.47270 0.47413 0.48722 0.49689 Eigenvalues --- 0.50310 0.52124 0.52223 0.52531 0.53164 Eigenvalues --- 0.54167 0.54754 0.55936 0.56580 0.57604 Eigenvalues --- 0.61015 0.67588 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.60902633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.89828119D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 -0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13758 -0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76898 -0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03166 0.00000 0.00000 -0.00000 -0.00000 3.03166 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11281 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24444 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83856 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10505 0.00000 0.00000 -0.00000 -0.00000 0.10504 D46 -3.02660 0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94505 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24404 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88761 0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05721 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 -0.00000 0.00000 -0.00000 -0.00000 0.08631 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05476 D81 0.06401 0.00000 0.00000 0.00008 0.00008 0.06409 D82 -3.07652 0.00000 0.00000 0.00008 0.00008 -3.07644 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00001 0.00001 0.00774 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.221858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343868 7.762152 2 9 0 -0.194152 7.364227 1.411661 3 9 0 2.990907 10.101067 4.849362 4 8 0 2.755036 5.899290 5.089551 5 1 0 1.811855 5.708089 5.018056 6 7 0 4.878217 6.224137 1.533830 7 7 0 4.822157 8.232167 2.564839 8 7 0 4.703251 7.230532 3.464206 9 7 0 1.900224 7.716739 8.766760 10 7 0 -0.130819 9.169711 15.926177 11 6 0 4.928106 7.576309 1.427609 12 6 0 4.727042 6.045453 2.830636 13 6 0 4.437073 7.514188 4.849667 14 6 0 2.941346 7.292350 5.172518 15 6 0 2.057303 8.057103 4.145943 16 6 0 1.276684 7.346071 3.235628 17 6 0 0.554567 8.056645 2.294465 18 6 0 0.537559 9.448281 2.270524 19 6 0 1.343659 10.155486 3.146271 20 6 0 2.095180 9.442865 4.036701 21 6 0 2.586663 7.821010 6.499980 22 6 0 2.230703 7.104947 7.620885 23 6 0 1.795467 5.502637 9.373622 24 6 0 1.660186 6.848034 9.749149 25 6 0 1.278859 7.323874 11.084069 26 6 0 1.083651 6.438360 12.146934 27 6 0 0.721007 6.909013 13.395078 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744398 9.176052 12.536855 30 6 0 1.106467 8.695391 11.293625 31 6 0 0.174141 8.771630 14.881317 32 1 0 5.052640 8.090690 0.489248 33 1 0 4.634911 5.108474 3.351423 34 1 0 1.258511 6.267441 3.203582 35 1 0 -0.148514 9.934291 1.583080 36 1 0 2.594675 8.895067 6.619309 37 1 0 1.646870 4.628551 9.985831 38 1 0 1.216661 5.374968 12.012070 39 1 0 0.571534 6.221790 14.214447 40 1 0 0.610990 10.235973 12.695424 41 1 0 1.258755 9.376371 10.469765 42 1 0 4.715263 8.544896 5.033077 43 1 0 5.022916 6.850451 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092545 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800094 4.446677 4.551580 0.965018 0.000000 6 N 6.823581 5.200352 5.439235 4.154103 4.669980 7 N 6.485010 5.219818 3.473516 4.011169 4.631540 8 N 5.303904 5.311814 3.618114 2.865222 3.618350 9 N 2.598239 7.655597 4.713875 4.189951 4.253854 10 N 9.320864 14.626516 11.545927 11.681450 11.607925 11 C 7.236781 5.126672 4.672852 4.576511 5.108090 12 C 5.570431 5.288743 4.851539 3.002144 3.660183 13 C 4.248351 5.769802 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827681 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517676 16 C 5.041208 2.343191 3.623907 2.777721 2.479202 17 C 6.330376 1.348839 4.079573 4.160379 3.809782 18 C 7.062612 2.369879 3.618764 5.045737 4.812671 19 C 6.726803 3.628341 2.370001 4.887078 4.847899 20 C 5.540750 4.056181 1.376944 3.755107 3.871935 21 C 2.802502 5.816578 2.843697 2.389701 2.694599 22 C 1.766738 6.670953 4.151625 2.852400 2.983516 23 C 1.677480 8.415279 6.560759 4.408102 4.360440 24 C 2.557224 8.556794 6.030004 4.879617 4.868852 25 C 3.983333 9.784010 7.036723 6.335833 6.300108 26 C 4.663308 10.850626 8.384963 7.272605 7.203089 27 C 6.038811 12.026928 9.400580 8.610376 8.532682 28 C 6.743293 12.239092 9.259250 9.102691 9.041948 29 C 6.300867 11.310770 8.062258 8.381060 8.348568 30 C 4.997426 10.055685 6.859705 7.001892 6.986008 31 C 8.165362 13.547991 10.504365 10.525685 10.457118 32 H 8.269678 5.376562 5.225223 5.589634 6.057192 33 H 5.027584 5.671944 5.465580 2.679629 3.332695 34 H 4.752283 2.554242 4.517353 2.435570 1.977720 35 H 8.057731 2.576179 4.533473 6.083353 5.788168 36 H 3.748005 6.102510 2.178106 3.367575 3.651527 37 H 2.408441 9.186385 7.624839 5.178452 5.086395 38 H 4.369987 10.877325 8.762895 7.110751 7.027194 39 H 6.720496 12.876442 10.421467 9.388046 9.293863 40 H 7.134598 11.671267 8.200176 9.014048 8.993653 41 H 4.954031 9.391959 5.925746 6.578423 6.594190 42 H 4.884001 6.213774 2.329983 3.293162 4.059247 43 H 3.905059 6.636989 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963139 6.875114 6.017511 0.000000 10 N 15.521163 14.280627 13.506642 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940462 15.438269 12 C 1.317758 2.204862 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439032 4.671215 12.095267 14 C 4.258239 3.349731 2.454885 3.765982 11.340364 15 C 4.259161 3.189820 2.854649 4.635997 12.033274 16 C 4.138345 3.715576 3.436126 5.578496 12.897937 17 C 4.757163 4.279747 4.388887 6.619436 13.694242 18 C 5.457026 4.463556 4.867882 6.859751 13.674838 19 C 5.527076 4.017109 4.465791 6.152004 12.902396 20 C 4.936584 3.326946 3.467593 5.038947 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902368 22 C 6.696073 5.792224 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808966 2.298151 7.752031 24 C 8.845136 7.970457 6.993358 1.333174 6.837657 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273092 10.440820 9.440276 3.704945 4.818495 27 C 12.587320 11.656081 10.704385 4.843996 3.498975 28 C 12.977274 11.827616 10.998348 5.044029 2.586976 29 C 12.118945 10.814811 10.088138 4.204657 3.500507 30 C 10.751129 9.498033 8.739706 2.823624 4.818340 31 C 14.379619 13.175383 12.378944 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319660 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986505 4.119189 3.586322 5.784566 13.123179 35 H 6.247856 5.344965 5.864177 7.792312 14.363472 36 H 6.181467 4.673312 4.143844 2.546030 9.701626 37 H 9.188243 8.839661 7.657895 3.329748 7.685703 38 H 11.132007 10.507776 9.416231 4.059948 5.615693 39 H 13.391996 12.562753 11.560983 5.803238 3.480454 40 H 12.604968 11.152485 10.535401 4.841804 3.482092 41 H 10.143373 8.746136 8.096112 2.462943 5.634364 42 H 4.202047 2.490266 2.046718 4.748756 11.938783 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982715 3.592252 2.540332 1.555710 0.000000 16 C 4.081033 3.709528 3.552667 2.554512 1.394133 17 C 4.484418 4.662823 4.679441 3.816288 2.384573 18 C 4.846823 5.426300 5.059535 4.341405 2.786072 19 C 4.738588 5.332849 4.409900 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604119 2.498337 1.472222 2.424346 22 C 6.771620 5.504609 3.565837 2.556293 3.607200 23 C 8.789349 7.190233 5.611647 4.708012 5.824300 24 C 8.969822 7.610228 5.670960 4.773294 5.745908 25 C 10.326081 9.035678 6.991302 6.140951 7.020056 26 C 11.444592 10.011098 8.102651 7.267930 8.220960 27 C 12.702963 11.331438 9.338063 8.525687 9.415428 28 C 12.949203 11.759852 9.599951 8.809922 9.569898 29 C 11.978228 10.948644 8.688527 7.912545 8.566398 30 C 10.639339 9.578774 7.349338 6.542419 7.238843 31 C 14.318912 13.167379 10.972135 10.203258 10.922687 32 H 1.077320 3.125877 4.441230 5.198839 4.727007 33 H 3.142807 1.075935 2.841010 3.309663 3.996216 34 H 4.281723 3.495579 3.790413 2.785513 2.174627 35 H 5.599672 6.360071 6.128221 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628029 7.917821 6.518613 5.651502 6.784372 38 H 11.430290 9.852464 8.139246 7.309607 8.353231 39 H 13.576364 12.119839 10.213314 9.408431 10.341694 40 H 12.356171 11.481132 9.143464 8.407710 8.940521 41 H 9.922951 9.026645 6.719742 5.935914 6.509137 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786651 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549311 4.676676 4.973443 4.271089 2.989936 22 C 4.494305 5.664443 6.081473 5.487696 4.281426 23 C 6.429802 7.627402 8.222192 7.786721 6.640629 24 C 6.543781 7.632526 7.996962 7.391713 6.289231 25 C 7.848472 8.849785 9.096219 8.427980 7.404181 26 C 8.959496 9.998496 10.339309 9.741486 8.707820 27 C 10.184017 11.161020 11.412153 10.768719 9.792241 28 C 10.425568 11.301426 11.383089 10.643786 9.750544 29 C 9.494471 10.305128 10.272022 9.460522 8.610948 30 C 8.171961 9.038665 9.072312 8.280550 7.362012 31 C 11.784307 12.612881 12.634161 11.874095 11.033887 32 H 4.728098 4.846919 5.040035 5.007963 4.812418 33 H 4.037071 5.143742 6.065523 6.028827 5.070186 34 H 1.079259 2.126802 3.392361 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172343 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286096 8.491294 9.164405 8.798779 7.666208 38 H 8.995264 10.102555 10.580679 10.073324 8.995893 39 H 11.058739 12.060388 12.372093 11.771773 10.783475 40 H 9.913749 10.626975 10.454874 9.577557 8.820733 41 H 7.513666 8.311022 8.231212 7.365310 6.487553 42 H 4.061014 5.004975 5.089303 4.185898 2.943458 43 H 4.396156 5.619749 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551355 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393684 3.765444 2.413311 28 C 7.394739 6.315426 5.204149 4.250720 2.783344 29 C 6.455535 5.537630 4.960319 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732740 9.810162 9.939753 11.272961 33 H 4.633205 5.290977 6.669684 7.266771 8.715784 34 H 3.878634 4.599906 6.240403 6.583530 7.951008 35 H 6.010246 7.079616 9.171214 8.915215 9.955926 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933653 38 H 6.184105 4.827381 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178814 5.902696 4.610800 3.394531 41 H 4.465610 3.770964 4.061453 2.659496 2.142549 42 H 2.684540 3.865649 6.051519 5.869768 7.065003 43 H 2.813103 3.526464 5.232357 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444855 1.428010 2.446477 3.707638 32 H 12.425164 13.664547 13.857844 12.840708 11.518355 33 H 9.578156 10.928659 11.474397 10.772811 9.401833 34 H 8.946694 10.225805 10.607200 9.789500 8.447890 35 H 11.195301 12.224224 12.143837 11.016234 9.869373 36 H 6.234841 7.305209 7.293870 6.206434 4.909568 37 H 2.874542 4.204841 5.250206 5.291686 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864516 3.385320 2.139522 1.079662 42 H 8.260331 9.410274 9.523979 8.513097 7.227760 43 H 7.752978 9.007012 9.373241 8.572326 7.246867 31 32 33 34 35 31 C 0.000000 32 H 15.211676 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992344 5.008719 3.572834 0.000000 35 H 13.352865 5.625597 7.021162 4.248710 0.000000 36 H 8.610168 6.653290 5.401846 4.511867 5.828265 37 H 6.580260 10.666337 7.292056 6.988253 10.098540 38 H 4.566918 12.444489 9.314626 8.853683 11.463636 39 H 2.665394 14.558646 11.651429 11.032368 13.185316 40 H 2.667071 13.165152 11.392697 10.308423 11.142354 41 H 4.583000 10.754406 8.960144 7.903344 9.014702 42 H 10.847167 4.578920 3.826672 4.525814 6.122844 43 H 10.749338 5.144597 2.779298 4.438687 7.173251 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530866 6.313329 4.946026 4.292162 0.000000 41 H 4.103943 4.788175 4.288554 4.944320 2.472261 42 H 2.671263 7.020154 8.425853 10.337547 8.855301 43 H 3.371977 6.051347 7.701047 9.821671 9.108238 41 42 43 41 H 0.000000 42 H 6.495874 0.000000 43 H 6.739936 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355834 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758196091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406279841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000064 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 772. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2425 2202. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001120 -0.000000313 -0.000000461 2 9 -0.000001786 0.000002738 0.000000660 3 9 0.000001006 0.000000055 0.000000471 4 8 -0.000001577 0.000000054 -0.000000590 5 1 -0.000001685 0.000000663 -0.000000313 6 7 -0.000002436 -0.000000466 -0.000001101 7 7 -0.000000963 -0.000000644 -0.000000786 8 7 -0.000001148 -0.000000716 -0.000000741 9 7 0.000000668 -0.000000379 -0.000000030 10 7 0.000003707 -0.000000752 0.000001072 11 6 -0.000001679 -0.000000154 -0.000000783 12 6 -0.000002256 -0.000000592 -0.000001265 13 6 -0.000000788 -0.000000904 -0.000000720 14 6 -0.000000718 0.000000031 -0.000000183 15 6 -0.000000509 0.000000739 0.000000183 16 6 -0.000001210 0.000001492 0.000000204 17 6 -0.000001185 0.000002037 0.000000529 18 6 -0.000000279 0.000001987 0.000000973 19 6 0.000000453 0.000001566 0.000000897 20 6 0.000000053 0.000000466 0.000000306 21 6 -0.000000018 -0.000000273 -0.000000166 22 6 -0.000000085 0.000000025 -0.000000056 23 6 -0.000000435 -0.000000337 -0.000000500 24 6 0.000000386 -0.000000367 0.000000053 25 6 0.000001101 -0.000000462 0.000000212 26 6 0.000000910 -0.000000600 -0.000000036 27 6 0.000001528 -0.000000588 0.000000335 28 6 0.000002466 -0.000000639 0.000000652 29 6 0.000002671 -0.000000466 0.000000835 30 6 0.000002015 -0.000000433 0.000000566 31 6 0.000003116 -0.000000720 0.000000886 32 1 -0.000001639 -0.000000232 -0.000000780 33 1 -0.000002559 -0.000000635 -0.000001310 34 1 -0.000001933 0.000001436 0.000000004 35 1 -0.000000237 0.000002647 0.000001231 36 1 0.000000694 -0.000000205 0.000000171 37 1 -0.000000838 -0.000000442 -0.000000552 38 1 0.000000206 -0.000000645 -0.000000227 39 1 0.000001392 -0.000000779 0.000000155 40 1 0.000003367 -0.000000444 0.000001103 41 1 0.000002173 -0.000000295 0.000000698 42 1 0.000000025 -0.000001084 -0.000000545 43 1 -0.000000855 -0.000001370 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000034 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= 1.27D-11 DEPred=-1.22D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.52D-04 DXMaxT set to 7.72D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00322 0.00513 0.00614 0.01072 Eigenvalues --- 0.01168 0.01359 0.01519 0.01617 0.01839 Eigenvalues --- 0.01863 0.01886 0.01927 0.02075 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02196 0.02223 Eigenvalues --- 0.02225 0.02231 0.02247 0.02254 0.02259 Eigenvalues --- 0.02283 0.02357 0.02478 0.02488 0.02501 Eigenvalues --- 0.02624 0.03597 0.04634 0.05333 0.05499 Eigenvalues --- 0.05723 0.06276 0.06429 0.07149 0.07398 Eigenvalues --- 0.07941 0.08351 0.09182 0.12020 0.12760 Eigenvalues --- 0.15143 0.15764 0.15910 0.15966 0.15989 Eigenvalues --- 0.16002 0.16007 0.16009 0.16049 0.16092 Eigenvalues --- 0.16121 0.16541 0.19803 0.21996 0.22184 Eigenvalues --- 0.22943 0.23003 0.23302 0.23624 0.23799 Eigenvalues --- 0.23884 0.24214 0.24401 0.24897 0.25024 Eigenvalues --- 0.25067 0.25523 0.25717 0.25856 0.26222 Eigenvalues --- 0.28336 0.28525 0.32909 0.33920 0.34781 Eigenvalues --- 0.34904 0.35387 0.35514 0.35779 0.35829 Eigenvalues --- 0.35876 0.35913 0.35953 0.36079 0.36227 Eigenvalues --- 0.36321 0.36461 0.36849 0.38288 0.40479 Eigenvalues --- 0.41134 0.41436 0.42043 0.42352 0.42963 Eigenvalues --- 0.43831 0.45403 0.45620 0.46219 0.46657 Eigenvalues --- 0.46986 0.47261 0.47417 0.48808 0.49683 Eigenvalues --- 0.50255 0.52027 0.52210 0.52521 0.53138 Eigenvalues --- 0.54193 0.54791 0.56073 0.56676 0.57573 Eigenvalues --- 0.60828 0.67361 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.21516061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.50873891D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13950 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34835 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83856 0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10504 -0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 -0.00000 0.00000 0.00000 0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24404 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88761 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13607 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00007 -0.00007 -3.08797 D80 0.05476 -0.00000 0.00000 -0.00007 -0.00007 0.05469 D81 0.06409 -0.00000 0.00000 -0.00008 -0.00008 0.06401 D82 -3.07644 -0.00000 0.00000 -0.00007 -0.00007 -3.07652 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.105582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233551 5.343869 7.762158 2 9 0 -0.194148 7.364195 1.411660 3 9 0 2.990880 10.101071 4.849360 4 8 0 2.755049 5.899292 5.089555 5 1 0 1.811870 5.708082 5.018062 6 7 0 4.878220 6.224150 1.533831 7 7 0 4.822144 8.232182 2.564835 8 7 0 4.703251 7.230548 3.464204 9 7 0 1.900224 7.716738 8.766762 10 7 0 -0.130827 9.169713 15.926175 11 6 0 4.928095 7.576323 1.427606 12 6 0 4.727051 6.045467 2.830637 13 6 0 4.437071 7.514205 4.849665 14 6 0 2.941347 7.292354 5.172519 15 6 0 2.057297 8.057097 4.145943 16 6 0 1.276685 7.346056 3.235629 17 6 0 0.554564 8.056622 2.294462 18 6 0 0.537544 9.448257 2.270518 19 6 0 1.343636 10.155472 3.146265 20 6 0 2.095161 9.442859 4.036697 21 6 0 2.586661 7.821013 6.499981 22 6 0 2.230710 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373628 24 6 0 1.660195 6.848033 9.749152 25 6 0 1.278863 7.323873 11.084071 26 6 0 1.083580 6.438354 12.146918 27 6 0 0.720934 6.909008 13.395060 28 6 0 0.549525 8.281514 13.593652 29 6 0 0.744471 9.176059 12.536873 30 6 0 1.106541 8.695396 11.293644 31 6 0 0.174136 8.771632 14.881316 32 1 0 5.052621 8.090703 0.489244 33 1 0 4.634933 5.108488 3.351426 34 1 0 1.258522 6.267425 3.203586 35 1 0 -0.148531 9.934259 1.583070 36 1 0 2.594662 8.895070 6.619308 37 1 0 1.646911 4.628549 9.985838 38 1 0 1.216529 5.374956 12.012040 39 1 0 0.571401 6.221780 14.214415 40 1 0 0.611118 10.235985 12.695455 41 1 0 1.258886 9.376380 10.469798 42 1 0 4.715253 8.544915 5.033073 43 1 0 5.022921 6.850474 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936661 4.215242 0.000000 5 H 2.800094 4.446679 4.551580 0.965018 0.000000 6 N 6.823579 5.200341 5.439237 4.154102 4.669978 7 N 6.485008 5.219809 3.473518 4.011167 4.631539 8 N 5.303902 5.311809 3.618117 2.865221 3.618350 9 N 2.598239 7.655599 4.713874 4.189951 4.253851 10 N 9.320866 14.626519 11.545922 11.681450 11.607923 11 C 7.236779 5.126659 4.672853 4.576508 5.108087 12 C 5.570430 5.288738 4.851542 3.002144 3.660183 13 C 4.248349 5.769799 2.963671 2.344075 3.190943 14 C 3.317198 4.896994 2.827681 1.407911 1.951792 15 C 4.524343 3.609075 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623908 2.777720 2.479203 17 C 6.330381 1.348839 4.079573 4.160379 3.809783 18 C 7.062617 2.369879 3.618764 5.045736 4.812672 19 C 6.726807 3.628342 2.370001 4.887078 4.847900 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843697 2.389700 2.694598 22 C 1.766739 6.670956 4.151624 2.852400 2.983515 23 C 1.677479 8.415284 6.560758 4.408102 4.360439 24 C 2.557224 8.556798 6.030003 4.879617 4.868850 25 C 3.983334 9.784013 7.036722 6.335833 6.300106 26 C 4.663309 10.850601 8.384965 7.272604 7.203075 27 C 6.038813 12.026906 9.400581 8.610376 8.532670 28 C 6.743295 12.239095 9.259246 9.102691 9.041947 29 C 6.300869 11.310801 8.062249 8.381061 8.348576 30 C 4.997428 10.055720 6.859697 7.001893 6.986019 31 C 8.165363 13.547994 10.504361 10.525684 10.457116 32 H 8.269675 5.376547 5.225224 5.589631 6.057189 33 H 5.027583 5.671942 5.465583 2.679631 3.332698 34 H 4.752285 2.554243 4.517353 2.435569 1.977721 35 H 8.057737 2.576178 4.533473 6.083352 5.788170 36 H 3.748005 6.102511 2.178105 3.367574 3.651526 37 H 2.408440 9.186392 7.624838 5.178450 5.086394 38 H 4.369989 10.877277 8.762903 7.110751 7.027171 39 H 6.720498 12.876401 10.421470 9.388045 9.293845 40 H 7.134599 11.671318 8.200163 9.014048 8.993668 41 H 4.954032 9.392022 5.925732 6.578424 6.594212 42 H 4.883999 6.213772 2.329986 3.293161 4.059246 43 H 3.905056 6.636986 3.885336 2.490385 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521162 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783928 14.312687 13 C 3.585193 2.425741 1.439032 4.671216 12.095266 14 C 4.258238 3.349729 2.454886 3.765982 11.340363 15 C 4.259159 3.189817 2.854649 4.635998 12.033273 16 C 4.138338 3.715570 3.436123 5.578498 12.897937 17 C 4.757154 4.279738 4.388883 6.619439 13.694244 18 C 5.457017 4.463547 4.867877 6.859755 13.674841 19 C 5.527071 4.017103 4.465789 6.152007 12.902397 20 C 4.936582 3.326943 3.467593 5.038948 12.099145 21 C 5.697707 4.544427 3.747605 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752034 24 C 8.845135 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354490 2.431122 5.370319 26 C 11.273101 10.440832 9.440291 3.704947 4.818495 27 C 12.587328 11.656092 10.704398 4.843996 3.498975 28 C 12.977273 11.827616 10.998348 5.044029 2.586975 29 C 12.118935 10.814798 10.088125 4.204655 3.500507 30 C 10.751119 9.498019 8.739692 2.823622 4.818340 31 C 14.379618 13.175381 12.378944 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603594 14.047431 34 H 3.986498 4.119183 3.586318 5.784566 13.123179 35 H 6.247844 5.344955 5.864172 7.792318 14.363477 36 H 6.181466 4.673311 4.143845 2.546030 9.701623 37 H 9.188239 8.839658 7.657892 3.329748 7.685709 38 H 11.132025 10.507801 9.416260 4.059953 5.615692 39 H 13.392009 12.562771 11.561004 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841800 3.482092 41 H 10.143355 8.746109 8.096084 2.462937 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938783 43 H 4.000180 3.234101 2.078037 4.614235 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513515 0.000000 14 C 4.248786 3.198106 1.546171 0.000000 15 C 3.982711 3.592252 2.540331 1.555710 0.000000 16 C 4.081025 3.709525 3.552665 2.554511 1.394133 17 C 4.484407 4.662818 4.679438 3.816287 2.384573 18 C 4.846811 5.426296 5.059533 4.341405 2.786072 19 C 4.738580 5.332847 4.409898 3.854326 2.431428 20 C 4.279817 4.463597 3.140887 2.575032 1.390577 21 C 5.592064 4.604120 2.498338 1.472222 2.424346 22 C 6.771618 5.504609 3.565837 2.556293 3.607201 23 C 8.789347 7.190232 5.611647 4.708013 5.824302 24 C 8.969822 7.610228 5.670961 4.773295 5.745909 25 C 10.326080 9.035679 6.991303 6.140952 7.020056 26 C 11.444602 10.011111 8.102670 7.267933 8.220952 27 C 12.702971 11.331449 9.338079 8.525689 9.415420 28 C 12.949202 11.759852 9.599952 8.809922 9.569897 29 C 11.978217 10.948634 8.688511 7.912542 8.566405 30 C 10.639328 9.578764 7.349320 6.542416 7.238852 31 C 14.318910 13.167379 10.972135 10.203257 10.922686 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841011 3.309665 3.996218 34 H 4.281715 3.495576 3.790410 2.785511 2.174627 35 H 5.599658 6.360065 6.128218 5.423205 3.867523 36 H 5.842753 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917817 6.518610 5.651501 6.784374 38 H 11.430310 9.852488 8.139281 7.309614 8.353218 39 H 13.576378 12.119856 10.213339 9.408435 10.341682 40 H 12.356153 11.481114 9.143436 8.407705 8.940533 41 H 9.922930 9.026624 6.719706 5.935908 6.509156 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973446 4.271091 2.989937 22 C 4.494307 5.664446 6.081477 5.487699 4.281427 23 C 6.429804 7.627406 8.222197 7.786725 6.640630 24 C 6.543783 7.632529 7.996967 7.391717 6.289233 25 C 7.848474 8.849788 9.096223 8.427983 7.404182 26 C 8.959480 9.998476 10.339292 9.741476 8.707814 27 C 10.184003 11.161002 11.412137 10.768709 9.792234 28 C 10.425569 11.301428 11.383092 10.643788 9.750543 29 C 9.494489 10.305153 10.272048 9.460538 8.610954 30 C 8.171981 9.038693 9.072340 8.280568 7.362020 31 C 11.784308 12.612884 12.634164 11.874096 11.033885 32 H 4.728088 4.846905 5.040020 5.007953 4.812413 33 H 4.037071 5.143741 6.065521 6.028828 5.070188 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842491 3.900731 2.686903 37 H 7.286099 8.491299 9.164412 8.798784 7.666210 38 H 8.995235 10.102517 10.580646 10.073304 8.995884 39 H 11.058715 12.060356 12.372064 11.771755 10.783465 40 H 9.913778 10.627016 10.454915 9.577583 8.820744 41 H 7.513704 8.311074 8.231263 7.365345 6.487570 42 H 4.061012 5.004973 5.089301 4.185897 2.943459 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499921 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315426 5.204152 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810160 9.939752 11.272960 33 H 4.633207 5.290977 6.669684 7.266773 8.715786 34 H 3.878634 4.599907 6.240405 6.583531 7.951008 35 H 6.010249 7.079620 9.171220 8.915221 9.955932 36 H 1.080695 2.083306 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704205 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638560 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865649 6.051518 5.869769 7.065005 43 H 2.813103 3.526463 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840698 11.518344 33 H 9.578169 10.928671 11.474399 10.772802 9.401823 34 H 8.946676 10.225790 10.607200 9.789517 8.447909 35 H 11.195281 12.224206 12.143843 11.016266 9.869408 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874544 4.204845 5.250212 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260353 9.410293 9.523979 8.513076 7.227738 43 H 7.753004 9.007035 9.373242 8.572304 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894018 4.154534 0.000000 34 H 11.992344 5.008710 3.572834 0.000000 35 H 13.352870 5.625579 7.021159 4.248711 0.000000 36 H 8.610166 6.653288 5.401848 4.511867 5.828268 37 H 6.580266 10.666333 7.292053 6.988255 10.098548 38 H 4.566917 12.444505 9.314652 8.853651 11.463597 39 H 2.665394 14.558658 11.651448 11.032342 13.185282 40 H 2.667071 13.165134 11.392681 10.308452 11.142406 41 H 4.583000 10.754387 8.960124 7.903381 9.014765 42 H 10.847167 4.578920 3.826672 4.525811 6.122842 43 H 10.749338 5.144598 2.779297 4.438684 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201783 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788181 4.288554 4.944319 2.472261 42 H 2.671265 7.020151 8.425894 10.337577 8.855266 43 H 3.371978 6.051342 7.701097 9.821708 9.108200 41 42 43 41 H 0.000000 42 H 6.495828 0.000000 43 H 6.739886 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759304865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407388531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000063 -0.000035 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2489. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2481 2403. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001130 -0.000000190 -0.000000580 2 9 -0.000001789 0.000002711 0.000000614 3 9 0.000000847 -0.000000112 0.000000299 4 8 -0.000001528 0.000000026 -0.000000583 5 1 -0.000001750 0.000000665 -0.000000305 6 7 -0.000002257 -0.000000363 -0.000001272 7 7 -0.000001008 -0.000000641 -0.000000686 8 7 -0.000001114 -0.000000813 -0.000000938 9 7 0.000000672 -0.000000237 -0.000000032 10 7 0.000003734 -0.000000766 0.000001035 11 6 -0.000001739 -0.000000253 -0.000000856 12 6 -0.000002400 -0.000000455 -0.000000960 13 6 -0.000000761 -0.000000871 -0.000000600 14 6 -0.000000786 -0.000000050 -0.000000101 15 6 -0.000000453 0.000000725 0.000000189 16 6 -0.000001263 0.000001430 0.000000123 17 6 -0.000001160 0.000002154 0.000000614 18 6 -0.000000261 0.000001995 0.000000957 19 6 0.000000379 0.000001317 0.000000873 20 6 0.000000336 0.000000840 0.000000508 21 6 0.000000096 -0.000000259 -0.000000385 22 6 -0.000000043 -0.000000236 0.000000058 23 6 -0.000000476 -0.000000382 -0.000000521 24 6 0.000000324 -0.000000374 0.000000190 25 6 0.000001149 -0.000000366 0.000000160 26 6 0.000000912 -0.000000604 0.000000011 27 6 0.000001576 -0.000000580 0.000000313 28 6 0.000002509 -0.000000696 0.000000541 29 6 0.000002634 -0.000000474 0.000000846 30 6 0.000002017 -0.000000485 0.000000536 31 6 0.000003038 -0.000000652 0.000001014 32 1 -0.000001636 -0.000000238 -0.000000794 33 1 -0.000002602 -0.000000663 -0.000001317 34 1 -0.000001970 0.000001412 -0.000000028 35 1 -0.000000253 0.000002671 0.000001247 36 1 0.000000677 -0.000000129 0.000000208 37 1 -0.000000855 -0.000000459 -0.000000509 38 1 0.000000240 -0.000000677 -0.000000261 39 1 0.000001405 -0.000000787 0.000000172 40 1 0.000003343 -0.000000433 0.000001101 41 1 0.000002140 -0.000000285 0.000000690 42 1 0.000000039 -0.000001039 -0.000000549 43 1 -0.000000835 -0.000001379 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000048 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= -1.23D-11 DEPred=-1.11D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.47D-04 DXMaxT set to 7.72D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00091 0.00348 0.00517 0.00612 0.01037 Eigenvalues --- 0.01173 0.01356 0.01515 0.01617 0.01840 Eigenvalues --- 0.01857 0.01883 0.01944 0.02070 0.02118 Eigenvalues --- 0.02124 0.02175 0.02183 0.02188 0.02222 Eigenvalues --- 0.02225 0.02228 0.02243 0.02254 0.02259 Eigenvalues --- 0.02281 0.02358 0.02479 0.02487 0.02500 Eigenvalues --- 0.02625 0.03586 0.04636 0.05333 0.05495 Eigenvalues --- 0.05708 0.06304 0.06476 0.07162 0.07381 Eigenvalues --- 0.07949 0.08347 0.09173 0.11980 0.12749 Eigenvalues --- 0.14912 0.15761 0.15902 0.15966 0.15990 Eigenvalues --- 0.16002 0.16007 0.16011 0.16051 0.16091 Eigenvalues --- 0.16120 0.16536 0.19810 0.21961 0.22153 Eigenvalues --- 0.22945 0.23003 0.23229 0.23638 0.23801 Eigenvalues --- 0.23888 0.24221 0.24417 0.24886 0.25021 Eigenvalues --- 0.25085 0.25532 0.25682 0.25848 0.26197 Eigenvalues --- 0.28357 0.28537 0.32845 0.33823 0.34709 Eigenvalues --- 0.34908 0.35395 0.35514 0.35778 0.35832 Eigenvalues --- 0.35875 0.35913 0.35956 0.36085 0.36239 Eigenvalues --- 0.36327 0.36464 0.36834 0.38314 0.40507 Eigenvalues --- 0.41143 0.41486 0.42101 0.42373 0.42964 Eigenvalues --- 0.43821 0.45404 0.45677 0.46219 0.46660 Eigenvalues --- 0.46996 0.47259 0.47423 0.48880 0.49703 Eigenvalues --- 0.50199 0.51946 0.52231 0.52521 0.53159 Eigenvalues --- 0.54193 0.54846 0.56121 0.56730 0.57569 Eigenvalues --- 0.60700 0.67382 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.20764247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49244 0.50756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 -0.00000 0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 -0.00000 0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 -0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 -0.00000 0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 0.00000 2.48890 R11 2.53983 -0.00000 -0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 -0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 -0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 -0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 -0.00000 0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 -0.00000 0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 -0.00000 0.00000 -0.00000 1.92450 A13 2.21961 0.00000 -0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 0.00000 2.13907 A15 1.93017 -0.00000 -0.00000 0.00000 -0.00000 1.93017 A16 1.87871 0.00000 -0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 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0.00000 -0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00004 0.00000 0.00004 -3.08794 D80 0.05469 0.00000 0.00004 0.00000 0.00004 0.05472 D81 0.06401 0.00000 0.00004 -0.00000 0.00004 0.06405 D82 -3.07652 0.00000 0.00004 -0.00000 0.00004 -3.07648 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 0.00000 -0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.042830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233536 5.343869 7.762155 2 9 0 -0.194142 7.364212 1.411647 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755036 5.899292 5.089552 5 1 0 1.811855 5.708087 5.018059 6 7 0 4.878223 6.224142 1.533836 7 7 0 4.822153 8.232173 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900218 7.716739 8.766761 10 7 0 -0.130814 9.169710 15.926181 11 6 0 4.928107 7.576314 1.427613 12 6 0 4.727045 6.045459 2.830641 13 6 0 4.437066 7.514197 4.849669 14 6 0 2.941339 7.292353 5.172518 15 6 0 2.057297 8.057101 4.145940 16 6 0 1.276685 7.346064 3.235621 17 6 0 0.554570 8.056635 2.294454 18 6 0 0.537556 9.448271 2.270512 19 6 0 1.343648 10.155480 3.146262 20 6 0 2.095168 9.442863 4.036696 21 6 0 2.586653 7.821012 6.499979 22 6 0 2.230700 7.104948 7.620886 23 6 0 1.795480 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083621 6.438357 12.146928 27 6 0 0.720978 6.909010 13.395072 28 6 0 0.549531 8.281512 13.593655 29 6 0 0.744434 9.176054 12.536866 30 6 0 1.106501 8.695393 11.293635 31 6 0 0.174146 8.771629 14.881320 32 1 0 5.052642 8.090694 0.489251 33 1 0 4.634917 5.108480 3.351430 34 1 0 1.258517 6.267434 3.203578 35 1 0 -0.148516 9.934277 1.583063 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216603 5.374962 12.012057 39 1 0 0.571479 6.221784 14.214434 40 1 0 0.611051 10.235977 12.695442 41 1 0 1.258814 9.376375 10.469782 42 1 0 4.715252 8.544907 5.033078 43 1 0 5.022911 6.850464 5.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092556 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200343 5.439239 4.154103 4.669982 7 N 6.485006 5.219811 3.473521 4.011169 4.631542 8 N 5.303899 5.311809 3.618118 2.865221 3.618351 9 N 2.598239 7.655607 4.713874 4.189951 4.253852 10 N 9.320865 14.626535 11.545924 11.681450 11.607925 11 C 7.236778 5.126663 4.672856 4.576510 5.108092 12 C 5.570426 5.288736 4.851542 3.002143 3.660184 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062620 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415293 6.560757 4.408102 4.360440 24 C 2.557224 8.556807 6.030003 4.879617 4.868852 25 C 3.983333 9.784025 7.036721 6.335832 6.300107 26 C 4.663308 10.850628 8.384963 7.272604 7.203082 27 C 6.038812 12.026933 9.400579 8.610376 8.532677 28 C 6.743294 12.239109 9.259247 9.102691 9.041948 29 C 6.300868 11.310800 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859701 7.001892 6.986013 31 C 8.165363 13.548009 10.504362 10.525684 10.457118 32 H 8.269675 5.376553 5.225228 5.589634 6.057195 33 H 5.027577 5.671938 5.465582 2.679628 3.332695 34 H 4.752290 2.554243 4.517353 2.435569 1.977724 35 H 8.057741 2.576178 4.533473 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186401 7.624837 5.178450 5.086395 38 H 4.369987 10.877316 8.762898 7.110750 7.027183 39 H 6.720497 12.876439 10.421467 9.388045 9.293855 40 H 7.134599 11.671306 8.200170 9.014048 8.993661 41 H 4.954032 9.392001 5.925739 6.578424 6.594200 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905050 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017509 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258239 3.349731 2.454886 3.765981 11.340364 15 C 4.259160 3.189820 2.854649 4.636001 12.033279 16 C 4.138340 3.715572 3.436122 5.578503 12.897947 17 C 4.757157 4.279742 4.388883 6.619445 13.694256 18 C 5.457022 4.463552 4.867878 6.859760 13.674853 19 C 5.527075 4.017108 4.465790 6.152010 12.902406 20 C 4.936585 3.326947 3.467593 5.038950 12.099151 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808961 2.298151 7.752033 24 C 8.845133 7.970456 6.993355 1.333174 6.837658 25 C 10.265076 9.271310 8.354485 2.431122 5.370319 26 C 11.273092 10.440823 9.440279 3.704946 4.818495 27 C 12.587320 11.656084 10.704386 4.843996 3.498975 28 C 12.977271 11.827614 10.998344 5.044029 2.586976 29 C 12.118938 10.814804 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865370 16.319659 33 H 2.146519 3.226644 2.126152 6.603590 14.047424 34 H 3.986499 4.119185 3.586318 5.784571 13.123188 35 H 6.247849 5.344960 5.864173 7.792323 14.363492 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657888 3.329748 7.685706 38 H 11.132012 10.507784 9.416240 4.059950 5.615693 39 H 13.391998 12.562759 11.560988 5.803239 3.480454 40 H 12.604960 11.152474 10.535387 4.841802 3.482092 41 H 10.143364 8.746123 8.096097 2.462940 5.634364 42 H 4.202047 2.490265 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614229 11.875188 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982714 3.592251 2.540331 1.555710 0.000000 16 C 4.081029 3.709523 3.552665 2.554511 1.394133 17 C 4.484412 4.662818 4.679438 3.816287 2.384573 18 C 4.846818 5.426296 5.059533 4.341405 2.786072 19 C 4.738586 5.332847 4.409898 3.854325 2.431428 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565834 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824305 24 C 8.969821 7.610224 5.670956 4.773294 5.745913 25 C 10.326079 9.035674 6.991297 6.140951 7.020060 26 C 11.444595 10.011099 8.102654 7.267931 8.220960 27 C 12.702964 11.331438 9.338065 8.525687 9.415429 28 C 12.949201 11.759847 9.599947 8.809922 9.569902 29 C 11.978222 10.948636 8.688515 7.912544 8.566406 30 C 10.639333 9.578766 7.349325 6.542418 7.238852 31 C 14.318910 13.167375 10.972130 10.203257 10.922692 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495574 3.790410 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628024 7.917813 6.518605 5.651500 6.784377 38 H 11.430297 9.852470 8.139257 7.309610 8.353229 39 H 13.576368 12.119841 10.213320 9.408432 10.341693 40 H 12.356163 11.481121 9.143447 8.407707 8.940532 41 H 9.922941 9.026633 6.719722 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487701 4.281429 23 C 6.429810 7.627413 8.222203 7.786729 6.640633 24 C 6.543789 7.632537 7.996973 7.391721 6.289236 25 C 7.848481 8.849797 9.096231 8.427989 7.404186 26 C 8.959497 9.998498 10.339312 9.741488 8.707821 27 C 10.184020 11.161024 11.412157 10.768722 9.792242 28 C 10.425578 11.301439 11.383103 10.643795 9.750548 29 C 9.494488 10.305152 10.272046 9.460538 8.610956 30 C 8.171979 9.038689 9.072336 8.280566 7.362020 31 C 11.784317 12.612896 12.634176 11.874104 11.033891 32 H 4.728094 4.846913 5.040030 5.007962 4.812419 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842491 3.900730 2.686903 37 H 7.286105 8.491307 9.164418 8.798788 7.666213 38 H 8.995258 10.102547 10.580673 10.073321 8.995892 39 H 11.058736 12.060385 12.372092 11.771773 10.783475 40 H 9.913771 10.627007 10.454905 9.577578 8.820743 41 H 7.513692 8.311057 8.231246 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502514 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290973 6.669677 7.266766 8.715779 34 H 3.878636 4.599911 6.240411 6.583537 7.951015 35 H 6.010250 7.079624 9.171227 8.915228 9.955941 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051513 5.869764 7.064999 43 H 2.813102 3.526459 5.232348 5.432885 6.754621 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857843 12.840704 11.518351 33 H 9.578156 10.928658 11.474392 10.772802 9.401824 34 H 8.946693 10.225806 10.607208 9.789516 8.447906 35 H 11.195305 12.224230 12.143855 11.016264 9.869403 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260336 9.410277 9.523974 8.513083 7.227746 43 H 7.752982 9.007014 9.373233 8.572308 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992353 5.008715 3.572829 0.000000 35 H 13.352884 5.625590 7.021157 4.248711 0.000000 36 H 8.610167 6.653292 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292047 6.988262 10.098555 38 H 4.566918 12.444495 9.314631 8.853675 11.463630 39 H 2.665394 14.558650 11.651431 11.032364 13.185315 40 H 2.667071 13.165145 11.392685 10.308444 11.142393 41 H 4.583000 10.754399 8.960130 7.903369 9.014744 42 H 10.847162 4.578919 3.826672 4.525811 6.122841 43 H 10.749329 5.144597 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201784 0.000000 39 H 8.302148 4.644993 2.446172 0.000000 40 H 6.530861 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425867 10.337555 8.855281 43 H 3.371978 6.051336 7.701062 9.821680 9.108212 41 42 43 41 H 0.000000 42 H 6.495849 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757586646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405670353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000035 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2134 1833. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 -0.000000258 -0.000000547 2 9 -0.000001797 0.000002730 0.000000668 3 9 0.000000918 0.000000012 0.000000376 4 8 -0.000001579 0.000000072 -0.000000580 5 1 -0.000001706 0.000000657 -0.000000337 6 7 -0.000002466 -0.000000401 -0.000001134 7 7 -0.000000934 -0.000000596 -0.000000682 8 7 -0.000001235 -0.000000702 -0.000000826 9 7 0.000000653 -0.000000295 0.000000059 10 7 0.000003693 -0.000000757 0.000001072 11 6 -0.000001678 -0.000000295 -0.000000820 12 6 -0.000002179 -0.000000571 -0.000001174 13 6 -0.000000697 -0.000000879 -0.000000744 14 6 -0.000000698 -0.000000044 -0.000000256 15 6 -0.000000550 0.000000721 0.000000154 16 6 -0.000001247 0.000001407 0.000000212 17 6 -0.000001143 0.000002034 0.000000579 18 6 -0.000000291 0.000002076 0.000000942 19 6 0.000000398 0.000001448 0.000000852 20 6 0.000000213 0.000000662 0.000000432 21 6 0.000000020 -0.000000175 -0.000000116 22 6 -0.000000086 -0.000000170 -0.000000090 23 6 -0.000000494 -0.000000366 -0.000000418 24 6 0.000000413 -0.000000378 0.000000018 25 6 0.000001109 -0.000000449 0.000000202 26 6 0.000000898 -0.000000604 0.000000056 27 6 0.000001554 -0.000000643 0.000000289 28 6 0.000002451 -0.000000618 0.000000659 29 6 0.000002669 -0.000000489 0.000000819 30 6 0.000002002 -0.000000396 0.000000589 31 6 0.000003140 -0.000000704 0.000000865 32 1 -0.000001652 -0.000000223 -0.000000766 33 1 -0.000002567 -0.000000644 -0.000001334 34 1 -0.000001931 0.000001424 -0.000000035 35 1 -0.000000213 0.000002653 0.000001258 36 1 0.000000694 -0.000000193 0.000000177 37 1 -0.000000850 -0.000000421 -0.000000543 38 1 0.000000215 -0.000000642 -0.000000239 39 1 0.000001396 -0.000000777 0.000000155 40 1 0.000003356 -0.000000439 0.000001098 41 1 0.000002161 -0.000000299 0.000000698 42 1 0.000000010 -0.000001091 -0.000000546 43 1 -0.000000874 -0.000001381 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000010 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= 3.18D-12 DEPred=-1.04D-11 R=-3.05D-01 Trust test=-3.05D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00090 0.00329 0.00508 0.00611 0.01040 Eigenvalues --- 0.01168 0.01352 0.01518 0.01617 0.01840 Eigenvalues --- 0.01864 0.01895 0.01927 0.02076 0.02118 Eigenvalues --- 0.02124 0.02181 0.02185 0.02188 0.02223 Eigenvalues --- 0.02224 0.02230 0.02248 0.02254 0.02259 Eigenvalues --- 0.02283 0.02359 0.02480 0.02489 0.02499 Eigenvalues --- 0.02630 0.03580 0.04646 0.05328 0.05506 Eigenvalues --- 0.05731 0.06316 0.06431 0.07167 0.07409 Eigenvalues --- 0.07944 0.08351 0.09177 0.11975 0.12756 Eigenvalues --- 0.14920 0.15761 0.15902 0.15967 0.15990 Eigenvalues --- 0.16002 0.16007 0.16012 0.16053 0.16097 Eigenvalues --- 0.16121 0.16543 0.19749 0.21977 0.22209 Eigenvalues --- 0.22958 0.23005 0.23180 0.23630 0.23792 Eigenvalues --- 0.23902 0.24239 0.24435 0.24900 0.25028 Eigenvalues --- 0.25084 0.25556 0.25669 0.25846 0.26212 Eigenvalues --- 0.28372 0.28568 0.32832 0.33882 0.34705 Eigenvalues --- 0.34912 0.35401 0.35519 0.35780 0.35834 Eigenvalues --- 0.35875 0.35915 0.35957 0.36089 0.36246 Eigenvalues --- 0.36326 0.36474 0.36817 0.38352 0.40550 Eigenvalues --- 0.41171 0.41474 0.42173 0.42363 0.42965 Eigenvalues --- 0.43860 0.45408 0.45688 0.46218 0.46662 Eigenvalues --- 0.47007 0.47258 0.47420 0.48915 0.49718 Eigenvalues --- 0.50135 0.52070 0.52219 0.52519 0.53171 Eigenvalues --- 0.54202 0.54868 0.56118 0.56797 0.57559 Eigenvalues --- 0.60610 0.67555 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.37833709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01862555D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 0.00000 0.00000 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2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08794 -0.00000 0.00000 -0.00002 -0.00002 -3.08796 D80 0.05472 -0.00000 0.00000 -0.00002 -0.00002 0.05470 D81 0.06405 -0.00000 0.00000 -0.00002 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D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.166139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233545 5.343869 7.762156 2 9 0 -0.194146 7.364201 1.411655 3 9 0 2.990884 10.101071 4.849361 4 8 0 2.755045 5.899292 5.089554 5 1 0 1.811865 5.708084 5.018061 6 7 0 4.878221 6.224147 1.533833 7 7 0 4.822147 8.232179 2.564837 8 7 0 4.703250 7.230545 3.464206 9 7 0 1.900222 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926177 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727049 6.045464 2.830638 13 6 0 4.437070 7.514202 4.849667 14 6 0 2.941345 7.292354 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276686 7.346059 3.235626 17 6 0 0.554566 8.056626 2.294460 18 6 0 0.537548 9.448262 2.270517 19 6 0 1.343640 10.155475 3.146265 20 6 0 2.095164 9.442860 4.036697 21 6 0 2.586658 7.821013 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083595 6.438355 12.146921 27 6 0 0.720950 6.909009 13.395064 28 6 0 0.549527 8.281513 13.593653 29 6 0 0.744457 9.176057 12.536871 30 6 0 1.106527 8.695395 11.293640 31 6 0 0.174139 8.771631 14.881317 32 1 0 5.052628 8.090700 0.489246 33 1 0 4.634927 5.108486 3.351427 34 1 0 1.258521 6.267428 3.203583 35 1 0 -0.148527 9.934265 1.583069 36 1 0 2.594661 8.895070 6.619307 37 1 0 1.646904 4.628550 9.985837 38 1 0 1.216556 5.374959 12.012046 39 1 0 0.571429 6.221781 14.214421 40 1 0 0.611094 10.235982 12.695450 41 1 0 1.258860 9.376379 10.469792 42 1 0 4.715253 8.544912 5.033075 43 1 0 5.022918 6.850470 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936661 4.215241 0.000000 5 H 2.800094 4.446680 4.551580 0.965018 0.000000 6 N 6.823578 5.200341 5.439237 4.154102 4.669979 7 N 6.485007 5.219809 3.473518 4.011168 4.631540 8 N 5.303901 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655602 4.713874 4.189951 4.253851 10 N 9.320866 14.626524 11.545923 11.681450 11.607923 11 C 7.236778 5.126660 4.672854 4.576509 5.108089 12 C 5.570428 5.288736 4.851541 3.002144 3.660183 13 C 4.248348 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623908 2.777720 2.479204 17 C 6.330381 1.348839 4.079573 4.160379 3.809784 18 C 7.062617 2.369879 3.618764 5.045736 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694598 22 C 1.766739 6.670958 4.151623 2.852400 2.983515 23 C 1.677479 8.415286 6.560758 4.408102 4.360438 24 C 2.557224 8.556801 6.030003 4.879617 4.868851 25 C 3.983334 9.784017 7.036721 6.335832 6.300106 26 C 4.663309 10.850610 8.384964 7.272604 7.203077 27 C 6.038812 12.026915 9.400580 8.610375 8.532672 28 C 6.743294 12.239100 9.259247 9.102691 9.041947 29 C 6.300868 11.310801 8.062251 8.381061 8.348574 30 C 4.997427 10.055718 6.859699 7.001892 6.986017 31 C 8.165363 13.547999 10.504361 10.525684 10.457116 32 H 8.269675 5.376548 5.225225 5.589632 6.057191 33 H 5.027581 5.671940 5.465582 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057737 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102511 2.178105 3.367574 3.651526 37 H 2.408440 9.186394 7.624838 5.178450 5.086393 38 H 4.369988 10.877290 8.762901 7.110750 7.027175 39 H 6.720497 12.876414 10.421469 9.388044 9.293848 40 H 7.134599 11.671314 8.200166 9.014048 8.993665 41 H 4.954032 9.392014 5.925735 6.578424 6.594208 42 H 4.883998 6.213771 2.329985 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017511 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783927 14.312685 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635999 12.033275 16 C 4.138338 3.715570 3.436122 5.578499 12.897940 17 C 4.757155 4.279739 4.388883 6.619441 13.694248 18 C 5.457019 4.463549 4.867878 6.859756 13.674844 19 C 5.527072 4.017105 4.465790 6.152007 12.902400 20 C 4.936583 3.326944 3.467592 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454950 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704393 4.843996 3.498975 28 C 12.977272 11.827615 10.998347 5.044029 2.586975 29 C 12.118936 10.814800 10.088126 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379617 13.175381 12.378942 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047428 34 H 3.986498 4.119184 3.586318 5.784568 13.123182 35 H 6.247847 5.344957 5.864172 7.792319 14.363481 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685708 38 H 11.132020 10.507794 9.416252 4.059952 5.615692 39 H 13.392005 12.562767 11.560998 5.803240 3.480454 40 H 12.604955 11.152467 10.535381 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875194 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484408 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426296 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463597 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771618 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969821 7.610227 5.670959 4.773294 5.745910 25 C 10.326079 9.035677 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102664 7.267932 8.220955 27 C 12.702968 11.331444 9.338074 8.525688 9.415423 28 C 12.949202 11.759850 9.599950 8.809922 9.569899 29 C 11.978219 10.948634 8.688513 7.912543 8.566405 30 C 10.639330 9.578764 7.349322 6.542417 7.238852 31 C 14.318910 13.167378 10.972133 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281716 3.495575 3.790410 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784374 38 H 11.430305 9.852481 8.139272 7.309612 8.353221 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356156 11.481117 9.143440 8.407706 8.940533 41 H 9.922934 9.026627 6.719712 5.935909 6.509154 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989937 22 C 4.494308 5.664447 6.081477 5.487699 4.281427 23 C 6.429806 7.627407 8.222197 7.786725 6.640631 24 C 6.543785 7.632531 7.996968 7.391717 6.289234 25 C 7.848476 8.849790 9.096225 8.427984 7.404183 26 C 8.959486 9.998483 10.339298 9.741479 8.707816 27 C 10.184009 11.161009 11.412143 10.768713 9.792237 28 C 10.425572 11.301432 11.383095 10.643790 9.750544 29 C 9.494488 10.305152 10.272046 9.460537 8.610955 30 C 8.171980 9.038691 9.072338 8.280567 7.362020 31 C 11.784311 12.612888 12.634167 11.874098 11.033887 32 H 4.728090 4.846908 5.040024 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686903 37 H 7.286100 8.491301 9.164413 8.798785 7.666210 38 H 8.995243 10.102527 10.580654 10.073309 8.995886 39 H 11.058722 12.060366 12.372073 11.771760 10.783468 40 H 9.913775 10.627012 10.454910 9.577580 8.820743 41 H 7.513699 8.311067 8.231256 7.365340 6.487568 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939752 11.272960 33 H 4.633205 5.290975 6.669682 7.266770 8.715783 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010249 7.079621 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736322 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869768 7.065003 43 H 2.813103 3.526462 5.232354 5.432891 6.754626 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518346 33 H 9.578164 10.928666 11.474396 10.772802 9.401823 34 H 8.946682 10.225795 10.607203 9.789517 8.447908 35 H 11.195288 12.224213 12.143845 11.016264 9.869405 36 H 6.234845 7.305212 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523977 8.513079 7.227741 43 H 7.752996 9.007028 9.373239 8.572306 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992347 5.008712 3.572831 0.000000 35 H 13.352873 5.625584 7.021159 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511867 5.828267 37 H 6.580265 10.666333 7.292051 6.988256 10.098549 38 H 4.566917 12.444501 9.314643 8.853659 11.463607 39 H 2.665394 14.558655 11.651441 11.032350 13.185292 40 H 2.667071 13.165138 11.392682 10.308449 11.142400 41 H 4.583000 10.754392 8.960126 7.903377 9.014756 42 H 10.847165 4.578920 3.826672 4.525811 6.122842 43 H 10.749335 5.144598 2.779297 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530857 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425884 10.337569 8.855272 43 H 3.371978 6.051341 7.701085 9.821698 9.108204 41 42 43 41 H 0.000000 42 H 6.495836 0.000000 43 H 6.739894 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759341695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407425362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3050 2903. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001062 -0.000000236 -0.000000712 2 9 -0.000001804 0.000002734 0.000000663 3 9 0.000000800 -0.000000134 0.000000248 4 8 -0.000001517 0.000000055 -0.000000574 5 1 -0.000001742 0.000000679 -0.000000320 6 7 -0.000002394 -0.000000360 -0.000001175 7 7 -0.000000960 -0.000000557 -0.000000696 8 7 -0.000001199 -0.000000739 -0.000000887 9 7 0.000000648 -0.000000098 0.000000071 10 7 0.000003694 -0.000000744 0.000001110 11 6 -0.000001694 -0.000000327 -0.000000819 12 6 -0.000002249 -0.000000580 -0.000001115 13 6 -0.000000709 -0.000000877 -0.000000670 14 6 -0.000000688 -0.000000135 -0.000000341 15 6 -0.000000602 0.000000987 0.000000084 16 6 -0.000001294 0.000001349 0.000000183 17 6 -0.000001096 0.000002202 0.000000597 18 6 -0.000000102 0.000002413 0.000001116 19 6 0.000000418 0.000000456 0.000000921 20 6 0.000000172 0.000001175 0.000000361 21 6 0.000000084 -0.000000124 -0.000000288 22 6 -0.000000087 -0.000000330 -0.000000057 23 6 -0.000000528 -0.000000394 -0.000000303 24 6 0.000000351 -0.000000476 0.000000191 25 6 0.000001122 -0.000000410 0.000000190 26 6 0.000000899 -0.000000600 0.000000086 27 6 0.000001568 -0.000000567 0.000000305 28 6 0.000002449 -0.000000606 0.000000676 29 6 0.000002629 -0.000000531 0.000000884 30 6 0.000001987 -0.000000406 0.000000591 31 6 0.000003158 -0.000000745 0.000000748 32 1 -0.000001641 -0.000000226 -0.000000763 33 1 -0.000002585 -0.000000650 -0.000001332 34 1 -0.000001936 0.000001400 -0.000000043 35 1 -0.000000223 0.000002624 0.000001265 36 1 0.000000693 -0.000000101 0.000000201 37 1 -0.000000861 -0.000000482 -0.000000496 38 1 0.000000247 -0.000000670 -0.000000251 39 1 0.000001421 -0.000000779 0.000000155 40 1 0.000003340 -0.000000449 0.000001085 41 1 0.000002142 -0.000000288 0.000000674 42 1 0.000000005 -0.000001059 -0.000000542 43 1 -0.000000857 -0.000001396 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000074 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 DE= -2.86D-11 DEPred=-1.17D-12 R= 2.46D+01 Trust test= 2.46D+01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00352 0.00525 0.00611 0.00988 Eigenvalues --- 0.01170 0.01353 0.01511 0.01617 0.01840 Eigenvalues --- 0.01855 0.01878 0.01962 0.02068 0.02118 Eigenvalues --- 0.02124 0.02154 0.02183 0.02188 0.02216 Eigenvalues --- 0.02224 0.02227 0.02246 0.02254 0.02260 Eigenvalues --- 0.02280 0.02360 0.02477 0.02487 0.02500 Eigenvalues --- 0.02630 0.03576 0.04643 0.05328 0.05497 Eigenvalues --- 0.05654 0.06328 0.06470 0.07142 0.07357 Eigenvalues --- 0.07957 0.08346 0.09160 0.12140 0.12756 Eigenvalues --- 0.14663 0.15755 0.15883 0.15966 0.15996 Eigenvalues --- 0.16003 0.16007 0.16015 0.16047 0.16093 Eigenvalues --- 0.16118 0.16543 0.19802 0.21936 0.22138 Eigenvalues --- 0.22942 0.22999 0.23126 0.23630 0.23798 Eigenvalues --- 0.23890 0.24222 0.24422 0.24899 0.25028 Eigenvalues --- 0.25091 0.25569 0.25639 0.25845 0.26187 Eigenvalues --- 0.28380 0.28559 0.32820 0.33837 0.34661 Eigenvalues --- 0.34917 0.35364 0.35516 0.35772 0.35836 Eigenvalues --- 0.35876 0.35915 0.35958 0.36097 0.36245 Eigenvalues --- 0.36338 0.36477 0.36806 0.38256 0.40580 Eigenvalues --- 0.41045 0.41500 0.42175 0.42364 0.42965 Eigenvalues --- 0.43671 0.45388 0.45924 0.46321 0.46661 Eigenvalues --- 0.46992 0.47260 0.47519 0.48809 0.49648 Eigenvalues --- 0.50141 0.51954 0.52271 0.52528 0.53260 Eigenvalues --- 0.54181 0.54894 0.55930 0.56655 0.57741 Eigenvalues --- 0.60547 0.67633 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.10890658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97944255D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61634 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 -0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08597 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03501 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 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2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76898 -0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00800 D27 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 -0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13292 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D79 -3.08796 0.00000 0.00000 0.00009 0.00009 -3.08786 D80 0.05470 0.00000 0.00000 0.00009 0.00009 0.05479 D81 0.06403 0.00000 0.00000 0.00010 0.00010 0.06412 D82 -3.07650 0.00000 0.00000 0.00009 0.00009 -3.07641 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00001 0.00001 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.327656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233509 5.343868 7.762150 2 9 0 -0.194129 7.364245 1.411631 3 9 0 2.990906 10.101070 4.849367 4 8 0 2.755016 5.899292 5.089549 5 1 0 1.811834 5.708096 5.018050 6 7 0 4.878212 6.224126 1.533840 7 7 0 4.822162 8.232157 2.564847 8 7 0 4.703247 7.230523 3.464214 9 7 0 1.900212 7.716739 8.766761 10 7 0 -0.130799 9.169705 15.926188 11 6 0 4.928110 7.576298 1.427618 12 6 0 4.727032 6.045443 2.830645 13 6 0 4.437062 7.514182 4.849674 14 6 0 2.941332 7.292352 5.172518 15 6 0 2.057301 8.057110 4.145937 16 6 0 1.276687 7.346081 3.235614 17 6 0 0.554584 8.056659 2.294442 18 6 0 0.537584 9.448295 2.270501 19 6 0 1.343678 10.155495 3.146258 20 6 0 2.095185 9.442871 4.036696 21 6 0 2.586647 7.821011 6.499980 22 6 0 2.230688 7.104948 7.620884 23 6 0 1.795458 5.502638 9.373622 24 6 0 1.660179 6.848034 9.749150 25 6 0 1.278857 7.323873 11.084072 26 6 0 1.083696 6.438362 12.146948 27 6 0 0.721058 6.909014 13.395094 28 6 0 0.549536 8.281509 13.593659 29 6 0 0.744360 9.176046 12.536851 30 6 0 1.106424 8.695386 11.293619 31 6 0 0.174156 8.771626 14.881326 32 1 0 5.052650 8.090677 0.489257 33 1 0 4.634896 5.108465 3.351432 34 1 0 1.258510 6.267452 3.203568 35 1 0 -0.148478 9.934309 1.583048 36 1 0 2.594661 8.895069 6.619309 37 1 0 1.646861 4.628552 9.985832 38 1 0 1.216742 5.374973 12.012091 39 1 0 0.571622 6.221792 14.214472 40 1 0 0.610920 10.235964 12.695413 41 1 0 1.258676 9.376364 10.469751 42 1 0 4.715257 8.544889 5.033085 43 1 0 5.022899 6.850443 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779075 4.936661 4.215242 0.000000 5 H 2.800099 4.446681 4.551580 0.965018 0.000000 6 N 6.823573 5.200332 5.439241 4.154100 4.669977 7 N 6.485005 5.219804 3.473524 4.011168 4.631540 8 N 5.303897 5.311805 3.618121 2.865221 3.618350 9 N 2.598239 7.655616 4.713875 4.189951 4.253856 10 N 9.320864 14.626554 11.545927 11.681450 11.607930 11 C 7.236775 5.126652 4.672858 4.576508 5.108088 12 C 5.570423 5.288730 4.851545 3.002142 3.660181 13 C 4.248344 5.769796 2.963673 2.344075 3.190944 14 C 3.317197 4.896995 2.827681 1.407911 1.951792 15 C 4.524348 3.609076 2.354614 2.456295 2.517677 16 C 5.041220 2.343191 3.623908 2.777721 2.479205 17 C 6.330391 1.348838 4.079573 4.160379 3.809785 18 C 7.062626 2.369879 3.618764 5.045737 4.812674 19 C 6.726813 3.628341 2.370001 4.887077 4.847900 20 C 5.540755 4.056182 1.376945 3.755107 3.871936 21 C 2.802503 5.816583 2.843697 2.389700 2.694599 22 C 1.766739 6.670967 4.151624 2.852399 2.983518 23 C 1.677480 8.415304 6.560759 4.408102 4.360446 24 C 2.557224 8.556819 6.030004 4.879617 4.868857 25 C 3.983333 9.784039 7.036723 6.335832 6.300112 26 C 4.663308 10.850674 8.384960 7.272605 7.203101 27 C 6.038811 12.026977 9.400578 8.610377 8.532693 28 C 6.743293 12.239126 9.259250 9.102691 9.041953 29 C 6.300867 11.310787 8.062260 8.381060 8.348566 30 C 4.997426 10.055698 6.859708 7.001891 6.986005 31 C 8.165361 13.548027 10.504366 10.525684 10.457123 32 H 8.269673 5.376539 5.225230 5.589631 6.057190 33 H 5.027574 5.671935 5.465584 2.679628 3.332694 34 H 4.752294 2.554243 4.517353 2.435569 1.977723 35 H 8.057748 2.576179 4.533473 6.083353 5.788172 36 H 3.748005 6.102514 2.178105 3.367574 3.651526 37 H 2.408442 9.186413 7.624839 5.178452 5.086402 38 H 4.369987 10.877386 8.762891 7.110751 7.027213 39 H 6.720496 12.876502 10.421463 9.388047 9.293878 40 H 7.134598 11.671273 8.200181 9.014046 8.993647 41 H 4.954031 9.391954 5.925751 6.578421 6.594180 42 H 4.883995 6.213768 2.329986 3.293162 4.059247 43 H 3.905047 6.636984 3.885337 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963135 6.875113 6.017508 0.000000 10 N 15.521157 14.280625 13.506636 7.582448 0.000000 11 C 1.357255 1.317067 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585193 2.425741 1.439032 4.671211 12.095259 14 C 4.258237 3.349731 2.454886 3.765982 11.340365 15 C 4.259158 3.189819 2.854649 4.636005 12.033286 16 C 4.138333 3.715568 3.436120 5.578509 12.897957 17 C 4.757148 4.279735 4.388880 6.619453 13.694273 18 C 5.457013 4.463545 4.867875 6.859769 13.674873 19 C 5.527068 4.017103 4.465787 6.152017 12.902422 20 C 4.936583 3.326946 3.467593 5.038954 12.099160 21 C 5.697706 4.544428 3.747604 2.370731 9.902369 22 C 6.696069 5.792223 4.838101 1.340349 8.877945 23 C 8.454945 7.935403 6.808959 2.298151 7.752030 24 C 8.845130 7.970454 6.993352 1.333174 6.837657 25 C 10.265073 9.271309 8.354483 2.431122 5.370318 26 C 11.273079 10.440808 9.440261 3.704944 4.818495 27 C 12.587309 11.656071 10.704371 4.843995 3.498975 28 C 12.977268 11.827614 10.998342 5.044030 2.586975 29 C 12.118945 10.814816 10.088141 4.204658 3.500507 30 C 10.751130 9.498039 8.739710 2.823626 4.818340 31 C 14.379613 13.175380 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047420 34 H 3.986491 4.119180 3.586315 5.784577 13.123198 35 H 6.247839 5.344952 5.864169 7.792334 14.363516 36 H 6.181467 4.673315 4.143847 2.546030 9.701627 37 H 9.188234 8.839656 7.657888 3.329748 7.685700 38 H 11.131989 10.507758 9.416209 4.059947 5.615693 39 H 13.391980 12.562738 11.560964 5.803238 3.480454 40 H 12.604973 11.152496 10.535409 4.841805 3.482092 41 H 10.143379 8.746150 8.096125 2.462944 5.634364 42 H 4.202048 2.490266 2.046718 4.748752 11.938775 43 H 4.000181 3.234101 2.078037 4.614225 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081022 3.709520 3.552663 2.554511 1.394133 17 C 4.484402 4.662813 4.679436 3.816288 2.384573 18 C 4.846808 5.426292 5.059531 4.341405 2.786072 19 C 4.738579 5.332844 4.409896 3.854325 2.431427 20 C 4.279819 4.463597 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424348 22 C 6.771618 5.504606 3.565834 2.556293 3.607206 23 C 8.789343 7.190224 5.611639 4.708012 5.824309 24 C 8.969818 7.610221 5.670953 4.773294 5.745917 25 C 10.326077 9.035671 6.991294 6.140952 7.020066 26 C 11.444582 10.011084 8.102633 7.267929 8.220975 27 C 12.702953 11.331424 9.338047 8.525686 9.415443 28 C 12.949200 11.759844 9.599944 8.809923 9.569909 29 C 11.978231 10.948644 8.688529 7.912547 8.566404 30 C 10.639343 9.578775 7.349342 6.542421 7.238848 31 C 14.318909 13.167372 10.972128 10.203258 10.922699 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996216 34 H 4.281710 3.495569 3.790408 2.785511 2.174627 35 H 5.599654 6.360061 6.128216 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666177 37 H 9.628023 7.917811 6.518604 5.651502 6.784382 38 H 11.430274 9.852443 8.139220 7.309604 8.353249 39 H 13.576351 12.119820 10.213292 9.408430 10.341712 40 H 12.356179 11.481137 9.143473 8.407713 8.940524 41 H 9.922960 9.026653 6.719756 5.935917 6.509136 42 H 3.739367 3.331382 1.083230 2.176028 2.844238 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811632 2.398618 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549315 4.676682 4.973449 4.271093 2.989938 22 C 4.494314 5.664456 6.081486 5.487705 4.281431 23 C 6.429818 7.627423 8.222213 7.786736 6.640637 24 C 6.543797 7.632548 7.996985 7.391729 6.289240 25 C 7.848490 8.849810 9.096246 8.428000 7.404192 26 C 8.959525 9.998536 10.339349 9.741514 8.707834 27 C 10.184046 11.161060 11.412194 10.768748 9.792256 28 C 10.425588 11.301455 11.383121 10.643809 9.750556 29 C 9.494481 10.305143 10.272041 9.460536 8.610956 30 C 8.171968 9.038677 9.072326 8.280562 7.362019 31 C 11.784327 12.612912 12.634195 11.874119 11.033899 32 H 4.728086 4.846901 5.040018 5.007953 4.812416 33 H 4.037066 5.143736 6.065517 6.028824 5.070187 34 H 1.079259 2.126802 3.392362 3.889398 3.387834 35 H 3.385408 2.127427 1.086039 2.172343 3.360940 36 H 3.947886 4.854823 4.842494 3.900733 2.686904 37 H 7.286113 8.491317 9.164429 8.798795 7.666217 38 H 8.995300 10.102603 10.580727 10.073356 8.995910 39 H 11.058773 12.060436 12.372142 11.771807 10.783493 40 H 9.913752 10.626981 10.454883 9.577566 8.820738 41 H 7.513661 8.311018 8.231211 7.365312 6.487555 42 H 4.061010 5.004970 5.089298 4.185894 2.943457 43 H 4.396154 5.619745 6.097609 5.469542 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551355 1.467598 0.000000 26 C 6.004901 4.716480 3.012229 2.499920 1.397113 27 C 7.201025 5.971504 4.393684 3.765444 2.413311 28 C 7.394739 6.315426 5.204148 4.250720 2.783344 29 C 6.455537 5.537630 4.960318 3.745616 2.413877 30 C 5.092600 4.157216 3.788773 2.470777 1.398103 31 C 8.773298 7.727946 6.606792 5.678705 4.211353 32 H 6.502513 7.732738 9.810157 9.939751 11.272959 33 H 4.633204 5.290972 6.669674 7.266763 8.715775 34 H 3.878637 4.599914 6.240418 6.583544 7.951024 35 H 6.010254 7.079631 9.171240 8.915243 9.955958 36 H 1.080695 2.083306 4.442247 3.854804 4.912648 37 H 4.819353 3.473668 1.077454 2.232106 2.933652 38 H 6.184102 4.827380 2.704206 2.736320 2.159465 39 H 8.132110 6.856227 5.044678 4.638559 3.393253 40 H 6.936778 6.178815 5.902695 4.610800 3.394530 41 H 4.465614 3.770965 4.061451 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064996 43 H 2.813101 3.526457 5.232342 5.432879 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413058 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425156 13.664539 13.857842 12.840713 11.518359 33 H 9.578139 10.928643 11.474388 10.772809 9.401832 34 H 8.946721 10.225832 10.607217 9.789507 8.447894 35 H 11.195351 12.224276 12.143877 11.016257 9.869391 36 H 6.234839 7.305208 7.293871 6.206438 4.909572 37 H 2.874542 4.204841 5.250203 5.291683 4.305987 38 H 1.080131 2.124071 3.375570 3.866093 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864516 3.385320 2.139522 1.079662 42 H 8.260311 9.410255 9.523971 8.513101 7.227767 43 H 7.752948 9.006985 9.373227 8.572326 7.246869 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992362 5.008706 3.572827 0.000000 35 H 13.352907 5.625575 7.021155 4.248711 0.000000 36 H 8.610169 6.653291 5.401846 4.511868 5.828271 37 H 6.580257 10.666332 7.292045 6.988269 10.098568 38 H 4.566918 12.444474 9.314602 8.853719 11.463695 39 H 2.665394 14.558635 11.651408 11.032402 13.185377 40 H 2.667071 13.165161 11.392700 10.308423 11.142366 41 H 4.583000 10.754416 8.960149 7.903337 9.014702 42 H 10.847159 4.578920 3.826672 4.525809 6.122838 43 H 10.749323 5.144598 2.779298 4.438683 7.173246 36 37 38 39 40 36 H 0.000000 37 H 5.516790 0.000000 38 H 6.585730 2.201789 0.000000 39 H 8.302144 4.644992 2.446173 0.000000 40 H 6.530871 6.313325 4.946027 4.292162 0.000000 41 H 4.103950 4.788171 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425824 10.337522 8.855315 43 H 3.371977 6.051332 7.701006 9.821636 9.108246 41 42 43 41 H 0.000000 42 H 6.495894 0.000000 43 H 6.739953 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355845 0.0584247 0.0556255 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0756811241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0404894879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000089 0.000049 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2459 1714. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001139 -0.000000154 -0.000000430 2 9 -0.000001810 0.000002682 0.000000607 3 9 0.000000982 -0.000000002 0.000000451 4 8 -0.000001538 0.000000068 -0.000000633 5 1 -0.000001744 0.000000636 -0.000000284 6 7 -0.000002283 -0.000000331 -0.000001315 7 7 -0.000001021 -0.000000597 -0.000000581 8 7 -0.000001193 -0.000000792 -0.000001048 9 7 0.000000676 -0.000000338 -0.000000004 10 7 0.000003724 -0.000000770 0.000001018 11 6 -0.000001708 -0.000000390 -0.000000845 12 6 -0.000002335 -0.000000422 -0.000000919 13 6 -0.000000723 -0.000000882 -0.000000572 14 6 -0.000000803 0.000000061 -0.000000253 15 6 -0.000000387 0.000000344 0.000000325 16 6 -0.000001216 0.000001482 0.000000152 17 6 -0.000001123 0.000002116 0.000000665 18 6 -0.000000433 0.000001739 0.000000815 19 6 0.000000328 0.000002041 0.000000769 20 6 0.000000313 0.000000489 0.000000530 21 6 0.000000026 -0.000000182 -0.000000158 22 6 -0.000000078 -0.000000237 -0.000000019 23 6 -0.000000413 -0.000000409 -0.000000625 24 6 0.000000427 -0.000000308 0.000000029 25 6 0.000001107 -0.000000392 0.000000137 26 6 0.000000896 -0.000000620 0.000000056 27 6 0.000001526 -0.000000605 0.000000289 28 6 0.000002491 -0.000000685 0.000000588 29 6 0.000002686 -0.000000478 0.000000859 30 6 0.000002016 -0.000000432 0.000000532 31 6 0.000003076 -0.000000664 0.000000997 32 1 -0.000001648 -0.000000226 -0.000000783 33 1 -0.000002606 -0.000000657 -0.000001340 34 1 -0.000001954 0.000001436 -0.000000025 35 1 -0.000000241 0.000002686 0.000001252 36 1 0.000000661 -0.000000207 0.000000197 37 1 -0.000000844 -0.000000404 -0.000000573 38 1 0.000000186 -0.000000641 -0.000000240 39 1 0.000001385 -0.000000790 0.000000155 40 1 0.000003368 -0.000000426 0.000001100 41 1 0.000002178 -0.000000295 0.000000720 42 1 0.000000031 -0.000001073 -0.000000559 43 1 -0.000000844 -0.000001372 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000068 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= 6.41D-11 DEPred=-2.33D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00105 0.00319 0.00507 0.00613 0.01017 Eigenvalues --- 0.01168 0.01345 0.01515 0.01616 0.01840 Eigenvalues --- 0.01868 0.01890 0.01935 0.02082 0.02118 Eigenvalues --- 0.02124 0.02174 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02231 0.02253 0.02256 0.02267 Eigenvalues --- 0.02289 0.02368 0.02477 0.02493 0.02499 Eigenvalues --- 0.02635 0.03576 0.04650 0.05309 0.05505 Eigenvalues --- 0.05668 0.06332 0.06434 0.07141 0.07407 Eigenvalues --- 0.07943 0.08350 0.09168 0.12039 0.12762 Eigenvalues --- 0.14675 0.15762 0.15886 0.15966 0.15994 Eigenvalues --- 0.16003 0.16007 0.16013 0.16050 0.16099 Eigenvalues --- 0.16120 0.16555 0.19753 0.21955 0.22218 Eigenvalues --- 0.22955 0.23006 0.23111 0.23622 0.23795 Eigenvalues --- 0.23901 0.24254 0.24435 0.24907 0.25043 Eigenvalues --- 0.25076 0.25589 0.25672 0.25845 0.26225 Eigenvalues --- 0.28398 0.28599 0.32859 0.33866 0.34682 Eigenvalues --- 0.34911 0.35389 0.35524 0.35780 0.35839 Eigenvalues --- 0.35875 0.35911 0.35957 0.36094 0.36255 Eigenvalues --- 0.36328 0.36475 0.36769 0.38264 0.40552 Eigenvalues --- 0.41059 0.41416 0.42124 0.42380 0.42966 Eigenvalues --- 0.43824 0.45403 0.45763 0.46272 0.46647 Eigenvalues --- 0.47027 0.47249 0.47454 0.48841 0.49726 Eigenvalues --- 0.49996 0.52023 0.52257 0.52519 0.53220 Eigenvalues --- 0.54183 0.54944 0.55878 0.56801 0.57610 Eigenvalues --- 0.60462 0.67472 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.37876328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48102 0.51898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 -0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 -0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 -0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 -0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61634 0.00000 0.00000 -0.00000 0.00000 2.61634 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 -0.00000 0.00000 2.58103 R31 2.60198 -0.00000 -0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 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3.13606 -0.00000 -0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 -0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 -0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 0.00000 3.04910 D70 -0.04432 -0.00000 -0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 -0.00000 0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 -0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 -0.00000 0.00000 0.01697 D75 0.00200 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D77 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-0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.022571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343868 7.762153 2 9 0 -0.194137 7.364223 1.411641 3 9 0 2.990893 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811847 5.708089 5.018058 6 7 0 4.878220 6.224137 1.533837 7 7 0 4.822157 8.232168 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169709 15.926183 11 6 0 4.928110 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830642 13 6 0 4.437064 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554574 8.056643 2.294450 18 6 0 0.537565 9.448279 2.270508 19 6 0 1.343658 10.155484 3.146261 20 6 0 2.095173 9.442865 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502637 9.373625 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083645 6.438358 12.146935 27 6 0 0.721004 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744411 9.176052 12.536861 30 6 0 1.106477 8.695391 11.293630 31 6 0 0.174149 8.771629 14.881322 32 1 0 5.052648 8.090689 0.489254 33 1 0 4.634908 5.108476 3.351430 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148504 9.934287 1.583059 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646886 4.628550 9.985835 38 1 0 1.216647 5.374966 12.012068 39 1 0 0.571525 6.221787 14.214446 40 1 0 0.611010 10.235973 12.695432 41 1 0 1.258770 9.376371 10.469772 42 1 0 4.715253 8.544901 5.033080 43 1 0 5.022907 6.850457 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446684 4.551580 0.965018 0.000000 6 N 6.823576 5.200341 5.439239 4.154102 4.669983 7 N 6.485006 5.219810 3.473521 4.011169 4.631543 8 N 5.303898 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713874 4.189951 4.253852 10 N 9.320865 14.626541 11.545925 11.681450 11.607925 11 C 7.236777 5.126661 4.672857 4.576510 5.108093 12 C 5.570424 5.288734 4.851542 3.002143 3.660184 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479207 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812675 19 C 6.726810 3.628341 2.370001 4.887077 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843696 2.389700 2.694597 22 C 1.766739 6.670964 4.151624 2.852400 2.983515 23 C 1.677480 8.415298 6.560758 4.408102 4.360441 24 C 2.557224 8.556812 6.030003 4.879617 4.868852 25 C 3.983333 9.784030 7.036722 6.335833 6.300107 26 C 4.663309 10.850644 8.384962 7.272605 7.203087 27 C 6.038812 12.026948 9.400579 8.610376 8.532680 28 C 6.743293 12.239115 9.259248 9.102691 9.041948 29 C 6.300868 11.310797 8.062255 8.381060 8.348568 30 C 4.997427 10.055710 6.859703 7.001892 6.986009 31 C 8.165362 13.548015 10.504363 10.525684 10.457117 32 H 8.269675 5.376551 5.225229 5.589634 6.057196 33 H 5.027575 5.671936 5.465582 2.679627 3.332695 34 H 4.752292 2.554243 4.517353 2.435569 1.977726 35 H 8.057744 2.576179 4.533473 6.083353 5.788173 36 H 3.748005 6.102511 2.178105 3.367574 3.651524 37 H 2.408441 9.186407 7.624838 5.178451 5.086396 38 H 4.369988 10.877339 8.762896 7.110751 7.027191 39 H 6.720497 12.876460 10.421466 9.388046 9.293861 40 H 7.134598 11.671296 8.200173 9.014047 8.993654 41 H 4.954032 9.391987 5.925743 6.578423 6.594192 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439033 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259160 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897950 17 C 4.757155 4.279741 4.388882 6.619448 13.694262 18 C 5.457020 4.463551 4.867878 6.859763 13.674859 19 C 5.527073 4.017107 4.465789 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370731 9.902367 22 C 6.696071 5.792223 4.838101 1.340349 8.877945 23 C 8.454948 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273089 10.440818 9.440273 3.704945 4.818495 27 C 12.587317 11.656079 10.704381 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118940 10.814807 10.088132 4.204657 3.500507 30 C 10.751125 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865370 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986498 4.119184 3.586317 5.784573 13.123191 35 H 6.247848 5.344959 5.864172 7.792326 14.363499 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657888 3.329748 7.685705 38 H 11.132005 10.507776 9.416230 4.059949 5.615693 39 H 13.391993 12.562752 11.560980 5.803239 3.480454 40 H 12.604964 11.152480 10.535393 4.841803 3.482092 41 H 10.143368 8.746131 8.096105 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709522 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059533 4.341405 2.786072 19 C 4.738585 5.332845 4.409897 3.854325 2.431427 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708012 5.824307 24 C 8.969820 7.610223 5.670954 4.773294 5.745915 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011094 8.102647 7.267930 8.220965 27 C 12.702961 11.331433 9.338059 8.525687 9.415434 28 C 12.949201 11.759846 9.599945 8.809922 9.569905 29 C 11.978225 10.948638 8.688519 7.912544 8.566405 30 C 10.639336 9.578768 7.349330 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281717 3.495572 3.790409 2.785512 2.174627 35 H 5.599664 6.360065 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903946 2.186798 2.666175 37 H 9.628024 7.917812 6.518604 5.651501 6.784379 38 H 11.430290 9.852462 8.139245 7.309608 8.353236 39 H 13.576363 12.119835 10.213311 9.408432 10.341700 40 H 12.356167 11.481125 9.143454 8.407709 8.940529 41 H 9.922947 9.026638 6.719732 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398618 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281430 23 C 6.429814 7.627417 8.222207 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289238 25 C 7.848484 8.849802 9.096236 8.427992 7.404188 26 C 8.959507 9.998511 10.339324 9.741497 8.707826 27 C 10.184029 11.161036 11.412169 10.768730 9.792246 28 C 10.425581 11.301445 11.383109 10.643799 9.750550 29 C 9.494486 10.305150 10.272044 9.460537 8.610956 30 C 8.171976 9.038686 9.072333 8.280564 7.362020 31 C 11.784321 12.612901 12.634181 11.874109 11.033893 32 H 4.728093 4.846912 5.040029 5.007961 4.812419 33 H 4.037065 5.143736 6.065518 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666215 38 H 8.995273 10.102566 10.580691 10.073332 8.995898 39 H 11.058749 12.060402 12.372108 11.771784 10.783481 40 H 9.913765 10.626999 10.454898 9.577574 8.820741 41 H 7.513682 8.311045 8.231235 7.365326 6.487562 42 H 4.061011 5.004971 5.089300 4.185895 2.943457 43 H 4.396155 5.619747 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732740 9.810159 9.939753 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010250 7.079626 9.171232 8.915233 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857843 12.840707 11.518353 33 H 9.578150 10.928653 11.474390 10.772803 9.401826 34 H 8.946703 10.225815 10.607211 9.789513 8.447903 35 H 11.195320 12.224245 12.143861 11.016261 9.869399 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250208 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260328 9.410270 9.523972 8.513088 7.227751 43 H 7.752970 9.007004 9.373230 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008714 3.572827 0.000000 35 H 13.352890 5.625589 7.021156 4.248711 0.000000 36 H 8.610167 6.653292 5.401846 4.511867 5.828267 37 H 6.580262 10.666333 7.292046 6.988265 10.098560 38 H 4.566918 12.444489 9.314622 8.853690 11.463651 39 H 2.665394 14.558646 11.651423 11.032377 13.185335 40 H 2.667071 13.165150 11.392689 10.308438 11.142384 41 H 4.583000 10.754405 8.960135 7.903359 9.014730 42 H 10.847160 4.578919 3.826672 4.525810 6.122841 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644993 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425853 10.337544 8.855291 43 H 3.371978 6.051333 7.701044 9.821665 9.108222 41 42 43 41 H 0.000000 42 H 6.495862 0.000000 43 H 6.739920 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757148762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405232454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2712 1644. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000232 -0.000000474 2 9 -0.000001813 0.000002712 0.000000654 3 9 0.000000939 0.000000048 0.000000403 4 8 -0.000001588 0.000000094 -0.000000584 5 1 -0.000001691 0.000000654 -0.000000343 6 7 -0.000002474 -0.000000372 -0.000001147 7 7 -0.000000926 -0.000000578 -0.000000651 8 7 -0.000001266 -0.000000702 -0.000000849 9 7 0.000000649 -0.000000378 0.000000120 10 7 0.000003698 -0.000000769 0.000001049 11 6 -0.000001673 -0.000000353 -0.000000841 12 6 -0.000002156 -0.000000570 -0.000001149 13 6 -0.000000668 -0.000000886 -0.000000715 14 6 -0.000000726 -0.000000043 -0.000000279 15 6 -0.000000520 0.000000600 0.000000192 16 6 -0.000001254 0.000001427 0.000000207 17 6 -0.000001130 0.000002001 0.000000613 18 6 -0.000000385 0.000001912 0.000000844 19 6 0.000000404 0.000001834 0.000000844 20 6 0.000000257 0.000000513 0.000000486 21 6 -0.000000016 -0.000000173 0.000000019 22 6 -0.000000068 -0.000000155 -0.000000165 23 6 -0.000000502 -0.000000342 -0.000000434 24 6 0.000000437 -0.000000323 -0.000000105 25 6 0.000001113 -0.000000478 0.000000205 26 6 0.000000911 -0.000000589 0.000000031 27 6 0.000001571 -0.000000724 0.000000261 28 6 0.000002455 -0.000000629 0.000000629 29 6 0.000002677 -0.000000452 0.000000760 30 6 0.000002000 -0.000000411 0.000000572 31 6 0.000003111 -0.000000652 0.000000990 32 1 -0.000001653 -0.000000214 -0.000000762 33 1 -0.000002568 -0.000000640 -0.000001343 34 1 -0.000001922 0.000001435 -0.000000036 35 1 -0.000000211 0.000002671 0.000001249 36 1 0.000000699 -0.000000233 0.000000170 37 1 -0.000000837 -0.000000386 -0.000000566 38 1 0.000000213 -0.000000627 -0.000000234 39 1 0.000001394 -0.000000776 0.000000167 40 1 0.000003352 -0.000000431 0.000001106 41 1 0.000002159 -0.000000307 0.000000711 42 1 0.000000006 -0.000001101 -0.000000553 43 1 -0.000000887 -0.000001373 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001152 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 0.000000035 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= -5.46D-11 DEPred=-2.02D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00345 0.00521 0.00618 0.01006 Eigenvalues --- 0.01173 0.01351 0.01516 0.01618 0.01840 Eigenvalues --- 0.01869 0.01893 0.01942 0.02079 0.02118 Eigenvalues --- 0.02124 0.02168 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02230 0.02252 0.02255 0.02264 Eigenvalues --- 0.02284 0.02366 0.02480 0.02490 0.02499 Eigenvalues --- 0.02638 0.03577 0.04649 0.05321 0.05500 Eigenvalues --- 0.05701 0.06345 0.06496 0.07171 0.07388 Eigenvalues --- 0.07946 0.08347 0.09167 0.11908 0.12738 Eigenvalues --- 0.14516 0.15757 0.15905 0.15966 0.15991 Eigenvalues --- 0.16003 0.16006 0.16015 0.16056 0.16092 Eigenvalues --- 0.16125 0.16549 0.19814 0.21892 0.22141 Eigenvalues --- 0.22950 0.23013 0.23096 0.23652 0.23804 Eigenvalues --- 0.23912 0.24271 0.24470 0.24902 0.25035 Eigenvalues --- 0.25088 0.25605 0.25678 0.25845 0.26232 Eigenvalues --- 0.28400 0.28609 0.32834 0.33798 0.34666 Eigenvalues --- 0.34917 0.35419 0.35521 0.35783 0.35840 Eigenvalues --- 0.35876 0.35914 0.35959 0.36096 0.36273 Eigenvalues --- 0.36332 0.36471 0.36780 0.38405 0.40604 Eigenvalues --- 0.41121 0.41478 0.42121 0.42402 0.42966 Eigenvalues --- 0.43848 0.45392 0.45743 0.46249 0.46652 Eigenvalues --- 0.47022 0.47242 0.47446 0.48883 0.49807 Eigenvalues --- 0.49956 0.51991 0.52259 0.52524 0.53243 Eigenvalues --- 0.54132 0.54970 0.55965 0.56822 0.57651 Eigenvalues --- 0.60478 0.67557 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.61831054D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97547986D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61634 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08597 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 -0.00000 0.00000 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0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00001 -0.00001 -3.08792 D80 0.05474 -0.00000 0.00000 -0.00001 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-0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.642790D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233532 5.343869 7.762154 2 9 0 -0.194140 7.364218 1.411646 3 9 0 2.990892 10.101070 4.849364 4 8 0 2.755034 5.899292 5.089552 5 1 0 1.811853 5.708088 5.018058 6 7 0 4.878219 6.224139 1.533836 7 7 0 4.822154 8.232171 2.564842 8 7 0 4.703249 7.230537 3.464209 9 7 0 1.900218 7.716739 8.766761 10 7 0 -0.130813 9.169710 15.926181 11 6 0 4.928106 7.576312 1.427613 12 6 0 4.727042 6.045456 2.830641 13 6 0 4.437066 7.514194 4.849670 14 6 0 2.941339 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145940 16 6 0 1.276686 7.346067 3.235621 17 6 0 0.554572 8.056639 2.294453 18 6 0 0.537560 9.448275 2.270512 19 6 0 1.343653 10.155483 3.146263 20 6 0 2.095171 9.442864 4.036697 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230700 7.104948 7.620886 23 6 0 1.795478 5.502638 9.373625 24 6 0 1.660188 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083632 6.438358 12.146931 27 6 0 0.720990 6.909011 13.395075 28 6 0 0.549531 8.281512 13.593655 29 6 0 0.744422 9.176053 12.536863 30 6 0 1.106489 8.695392 11.293632 31 6 0 0.174146 8.771629 14.881320 32 1 0 5.052641 8.090691 0.489251 33 1 0 4.634913 5.108478 3.351429 34 1 0 1.258516 6.267437 3.203577 35 1 0 -0.148510 9.934282 1.583063 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646890 4.628551 9.985835 38 1 0 1.216624 5.374964 12.012062 39 1 0 0.571501 6.221785 14.214440 40 1 0 0.611030 10.235975 12.695436 41 1 0 1.258792 9.376373 10.469777 42 1 0 4.715254 8.544903 5.033079 43 1 0 5.022911 6.850460 5.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092556 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473521 4.011169 4.631542 8 N 5.303899 5.311808 3.618118 2.865221 3.618351 9 N 2.598239 7.655607 4.713873 4.189951 4.253852 10 N 9.320865 14.626535 11.545924 11.681450 11.607925 11 C 7.236777 5.126660 4.672856 4.576510 5.108091 12 C 5.570425 5.288735 4.851542 3.002143 3.660183 13 C 4.248346 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062620 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415293 6.560757 4.408102 4.360440 24 C 2.557224 8.556808 6.030002 4.879617 4.868852 25 C 3.983333 9.784025 7.036721 6.335832 6.300107 26 C 4.663308 10.850634 8.384962 7.272604 7.203084 27 C 6.038812 12.026938 9.400578 8.610376 8.532678 28 C 6.743293 12.239110 9.259247 9.102691 9.041948 29 C 6.300868 11.310796 8.062254 8.381060 8.348570 30 C 4.997427 10.055710 6.859701 7.001892 6.986011 31 C 8.165362 13.548009 10.504362 10.525684 10.457118 32 H 8.269675 5.376550 5.225228 5.589633 6.057194 33 H 5.027577 5.671937 5.465582 2.679628 3.332695 34 H 4.752290 2.554243 4.517353 2.435569 1.977724 35 H 8.057741 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186402 7.624837 5.178451 5.086395 38 H 4.369987 10.877325 8.762896 7.110750 7.027187 39 H 6.720497 12.876446 10.421466 9.388045 9.293858 40 H 7.134599 11.671298 8.200171 9.014048 8.993658 41 H 4.954032 9.391992 5.925740 6.578423 6.594197 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905050 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017509 0.000000 10 N 15.521159 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671212 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033279 16 C 4.138338 3.715571 3.436122 5.578503 12.897947 17 C 4.757155 4.279740 4.388882 6.619445 13.694257 18 C 5.457019 4.463550 4.867878 6.859760 13.674854 19 C 5.527073 4.017107 4.465790 6.152010 12.902407 20 C 4.936584 3.326946 3.467593 5.038950 12.099151 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454948 7.935405 6.808961 2.298151 7.752032 24 C 8.845133 7.970456 6.993355 1.333174 6.837658 25 C 10.265076 9.271310 8.354485 2.431122 5.370319 26 C 11.273090 10.440821 9.440276 3.704945 4.818495 27 C 12.587319 11.656082 10.704384 4.843996 3.498975 28 C 12.977271 11.827614 10.998344 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603590 14.047424 34 H 3.986498 4.119184 3.586317 5.784571 13.123188 35 H 6.247847 5.344958 5.864172 7.792323 14.363493 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685705 38 H 11.132008 10.507780 9.416235 4.059950 5.615693 39 H 13.391996 12.562756 11.560985 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746127 8.096102 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614229 11.875188 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709522 3.552664 2.554511 1.394133 17 C 4.484409 4.662816 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565834 2.556293 3.607203 23 C 8.789345 7.190227 5.611641 4.708012 5.824305 24 C 8.969820 7.610224 5.670956 4.773294 5.745913 25 C 10.326079 9.035674 6.991297 6.140951 7.020060 26 C 11.444593 10.011097 8.102652 7.267930 8.220962 27 C 12.702963 11.331436 9.338063 8.525687 9.415430 28 C 12.949201 11.759847 9.599947 8.809922 9.569902 29 C 11.978223 10.948637 8.688518 7.912544 8.566405 30 C 10.639335 9.578768 7.349328 6.542418 7.238850 31 C 14.318910 13.167375 10.972130 10.203257 10.922692 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651501 6.784377 38 H 11.430293 9.852466 8.139252 7.309609 8.353231 39 H 13.576365 12.119839 10.213316 9.408432 10.341695 40 H 12.356165 11.481124 9.143451 8.407708 8.940529 41 H 9.922944 9.026636 6.719728 5.935912 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487701 4.281428 23 C 6.429811 7.627413 8.222203 7.786729 6.640633 24 C 6.543789 7.632537 7.996973 7.391721 6.289236 25 C 7.848481 8.849797 9.096231 8.427989 7.404186 26 C 8.959500 9.998502 10.339316 9.741491 8.707822 27 C 10.184022 11.161028 11.412161 10.768725 9.792243 28 C 10.425578 11.301440 11.383103 10.643796 9.750548 29 C 9.494486 10.305149 10.272043 9.460536 8.610955 30 C 8.171976 9.038685 9.072332 8.280564 7.362019 31 C 11.784317 12.612896 12.634176 11.874105 11.033891 32 H 4.728091 4.846910 5.040027 5.007960 4.812418 33 H 4.037066 5.143737 6.065519 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286105 8.491307 9.164418 8.798788 7.666212 38 H 8.995264 10.102555 10.580680 10.073326 8.995894 39 H 11.058741 12.060391 12.372097 11.771777 10.783477 40 H 9.913767 10.627000 10.454899 9.577574 8.820741 41 H 7.513685 8.311049 8.231239 7.365328 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669677 7.266766 8.715779 34 H 3.878636 4.599911 6.240411 6.583538 7.951015 35 H 6.010250 7.079624 9.171227 8.915229 9.955941 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865647 6.051513 5.869764 7.064999 43 H 2.813102 3.526459 5.232348 5.432885 6.754621 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425165 13.664547 13.857842 12.840705 11.518352 33 H 9.578154 10.928656 11.474392 10.772803 9.401825 34 H 8.946696 10.225809 10.607208 9.789513 8.447903 35 H 11.195310 12.224235 12.143856 11.016260 9.869399 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260333 9.410274 9.523974 8.513086 7.227750 43 H 7.752978 9.007011 9.373234 8.572312 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992353 5.008713 3.572828 0.000000 35 H 13.352884 5.625586 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580262 10.666333 7.292047 6.988262 10.098555 38 H 4.566918 12.444491 9.314627 8.853681 11.463638 39 H 2.665394 14.558647 11.651428 11.032369 13.185322 40 H 2.667071 13.165147 11.392688 10.308440 11.142386 41 H 4.583000 10.754401 8.960133 7.903362 9.014735 42 H 10.847162 4.578919 3.826672 4.525811 6.122841 43 H 10.749330 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425861 10.337551 8.855287 43 H 3.371978 6.051336 7.701054 9.821674 9.108219 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758400055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406483732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000247 -0.000000559 2 9 -0.000001805 0.000002724 0.000000658 3 9 0.000000818 -0.000000061 0.000000278 4 8 -0.000001564 0.000000038 -0.000000578 5 1 -0.000001710 0.000000670 -0.000000336 6 7 -0.000002441 -0.000000353 -0.000001143 7 7 -0.000000942 -0.000000557 -0.000000677 8 7 -0.000001235 -0.000000726 -0.000000843 9 7 0.000000640 -0.000000281 0.000000103 10 7 0.000003693 -0.000000753 0.000001084 11 6 -0.000001681 -0.000000354 -0.000000847 12 6 -0.000002196 -0.000000588 -0.000001155 13 6 -0.000000672 -0.000000871 -0.000000703 14 6 -0.000000718 -0.000000045 -0.000000243 15 6 -0.000000542 0.000000776 0.000000145 16 6 -0.000001272 0.000001385 0.000000209 17 6 -0.000001160 0.000002050 0.000000564 18 6 -0.000000297 0.000002073 0.000000922 19 6 0.000000424 0.000001389 0.000000895 20 6 0.000000315 0.000000777 0.000000519 21 6 0.000000016 -0.000000165 -0.000000114 22 6 -0.000000064 -0.000000204 -0.000000140 23 6 -0.000000504 -0.000000346 -0.000000381 24 6 0.000000403 -0.000000392 0.000000013 25 6 0.000001117 -0.000000456 0.000000192 26 6 0.000000899 -0.000000582 0.000000055 27 6 0.000001564 -0.000000640 0.000000283 28 6 0.000002450 -0.000000607 0.000000657 29 6 0.000002658 -0.000000501 0.000000833 30 6 0.000001998 -0.000000415 0.000000596 31 6 0.000003144 -0.000000713 0.000000838 32 1 -0.000001647 -0.000000217 -0.000000760 33 1 -0.000002575 -0.000000645 -0.000001337 34 1 -0.000001925 0.000001412 -0.000000042 35 1 -0.000000211 0.000002661 0.000001258 36 1 0.000000698 -0.000000191 0.000000179 37 1 -0.000000846 -0.000000422 -0.000000543 38 1 0.000000226 -0.000000645 -0.000000236 39 1 0.000001403 -0.000000774 0.000000160 40 1 0.000003349 -0.000000443 0.000001098 41 1 0.000002154 -0.000000295 0.000000693 42 1 0.000000004 -0.000001083 -0.000000549 43 1 -0.000000874 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001151 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 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 Trust test= 0.00D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00342 0.00517 0.00613 0.01003 Eigenvalues --- 0.01168 0.01351 0.01515 0.01618 0.01840 Eigenvalues --- 0.01867 0.01884 0.01949 0.02078 0.02118 Eigenvalues --- 0.02124 0.02159 0.02183 0.02188 0.02219 Eigenvalues --- 0.02224 0.02229 0.02253 0.02256 0.02264 Eigenvalues --- 0.02283 0.02364 0.02480 0.02489 0.02500 Eigenvalues --- 0.02642 0.03578 0.04668 0.05332 0.05505 Eigenvalues --- 0.05712 0.06356 0.06469 0.07178 0.07401 Eigenvalues --- 0.07956 0.08350 0.09161 0.11967 0.12754 Eigenvalues --- 0.14549 0.15772 0.15900 0.15965 0.15993 Eigenvalues --- 0.16003 0.16007 0.16015 0.16060 0.16095 Eigenvalues --- 0.16123 0.16550 0.19783 0.21897 0.22146 Eigenvalues --- 0.22939 0.23015 0.23122 0.23650 0.23799 Eigenvalues --- 0.23903 0.24273 0.24479 0.24907 0.25037 Eigenvalues --- 0.25092 0.25629 0.25667 0.25846 0.26235 Eigenvalues --- 0.28419 0.28633 0.32843 0.33904 0.34681 Eigenvalues --- 0.34919 0.35420 0.35523 0.35784 0.35842 Eigenvalues --- 0.35876 0.35918 0.35960 0.36104 0.36280 Eigenvalues --- 0.36335 0.36481 0.36795 0.38364 0.40629 Eigenvalues --- 0.41124 0.41472 0.42217 0.42409 0.42966 Eigenvalues --- 0.43797 0.45404 0.45813 0.46256 0.46663 Eigenvalues --- 0.47023 0.47238 0.47452 0.48844 0.49807 Eigenvalues --- 0.49927 0.52034 0.52264 0.52538 0.53276 Eigenvalues --- 0.54149 0.54937 0.55993 0.56819 0.57695 Eigenvalues --- 0.60486 0.67753 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.93024846D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71956983D-04 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 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 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2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08792 0.00000 0.00000 0.00002 0.00002 -3.08790 D80 0.05473 0.00000 0.00000 0.00002 0.00002 0.05475 D81 0.06406 0.00000 0.00000 0.00002 0.00002 0.06408 D82 -3.07647 0.00000 0.00000 0.00002 0.00002 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-1.150199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762153 2 9 0 -0.194134 7.364228 1.411636 3 9 0 2.990894 10.101070 4.849365 4 8 0 2.755025 5.899292 5.089551 5 1 0 1.811843 5.708091 5.018055 6 7 0 4.878219 6.224134 1.533839 7 7 0 4.822158 8.232165 2.564846 8 7 0 4.703247 7.230532 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169708 15.926185 11 6 0 4.928111 7.576306 1.427617 12 6 0 4.727038 6.045451 2.830644 13 6 0 4.437063 7.514190 4.849673 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276686 7.346072 3.235616 17 6 0 0.554577 8.056647 2.294446 18 6 0 0.537570 9.448282 2.270505 19 6 0 1.343662 10.155488 3.146259 20 6 0 2.095175 9.442867 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083656 6.438359 12.146937 27 6 0 0.721017 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744400 9.176050 12.536860 30 6 0 1.106465 8.695390 11.293628 31 6 0 0.174152 8.771627 14.881323 32 1 0 5.052650 8.090686 0.489256 33 1 0 4.634904 5.108473 3.351432 34 1 0 1.258514 6.267442 3.203571 35 1 0 -0.148497 9.934292 1.583054 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646882 4.628551 9.985834 38 1 0 1.216668 5.374967 12.012073 39 1 0 0.571547 6.221787 14.214452 40 1 0 0.610990 10.235971 12.695429 41 1 0 1.258750 9.376370 10.469768 42 1 0 4.715252 8.544898 5.033082 43 1 0 5.022904 6.850454 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473523 4.011169 4.631543 8 N 5.303896 5.311806 3.618119 2.865221 3.618352 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320864 14.626547 11.545925 11.681450 11.607926 11 C 7.236776 5.126659 4.672858 4.576510 5.108092 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330390 1.348839 4.079573 4.160380 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670965 4.151623 2.852399 2.983516 23 C 1.677479 8.415301 6.560757 4.408101 4.360442 24 C 2.557224 8.556816 6.030002 4.879617 4.868853 25 C 3.983333 9.784035 7.036721 6.335832 6.300109 26 C 4.663308 10.850653 8.384961 7.272604 7.203090 27 C 6.038811 12.026957 9.400578 8.610376 8.532683 28 C 6.743293 12.239121 9.259248 9.102690 9.041949 29 C 6.300867 11.310797 8.062256 8.381060 8.348568 30 C 4.997427 10.055710 6.859703 7.001891 6.986009 31 C 8.165362 13.548021 10.504363 10.525684 10.457119 32 H 8.269674 5.376548 5.225231 5.589634 6.057195 33 H 5.027573 5.671935 5.465582 2.679626 3.332694 34 H 4.752294 2.554243 4.517353 2.435569 1.977726 35 H 8.057746 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086398 38 H 4.369987 10.877351 8.762893 7.110750 7.027196 39 H 6.720496 12.876472 10.421464 9.388045 9.293865 40 H 7.134598 11.671294 8.200174 9.014047 8.993654 41 H 4.954031 9.391982 5.925744 6.578422 6.594190 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138337 3.715571 3.436121 5.578507 12.897954 17 C 4.757153 4.279740 4.388881 6.619450 13.694267 18 C 5.457019 4.463550 4.867877 6.859765 13.674864 19 C 5.527073 4.017107 4.465789 6.152014 12.902415 20 C 4.936584 3.326947 3.467593 5.038953 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440815 9.440269 3.704945 4.818495 27 C 12.587314 11.656077 10.704377 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586975 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986496 4.119183 3.586316 5.784575 13.123195 35 H 6.247846 5.344957 5.864171 7.792329 14.363506 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685703 38 H 11.132000 10.507771 9.416223 4.059949 5.615693 39 H 13.391989 12.562748 11.560975 5.803238 3.480454 40 H 12.604965 11.152484 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096109 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540330 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789344 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745916 25 C 10.326077 9.035671 6.991294 6.140951 7.020064 26 C 11.444588 10.011090 8.102643 7.267929 8.220968 27 C 12.702959 11.331429 9.338055 8.525686 9.415436 28 C 12.949200 11.759844 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566406 30 C 10.639338 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599662 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518602 5.651501 6.784380 38 H 11.430285 9.852456 8.139238 7.309607 8.353239 39 H 13.576359 12.119830 10.213305 9.408431 10.341703 40 H 12.356170 11.481127 9.143457 8.407710 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973447 4.271092 2.989937 22 C 4.494314 5.664454 6.081484 5.487703 4.281430 23 C 6.429816 7.627420 8.222209 7.786733 6.640635 24 C 6.543795 7.632544 7.996980 7.391726 6.289238 25 C 7.848487 8.849805 9.096240 8.427995 7.404189 26 C 8.959512 9.998518 10.339331 9.741501 8.707828 27 C 10.184034 11.161043 11.412176 10.768735 9.792249 28 C 10.425584 11.301449 11.383113 10.643803 9.750552 29 C 9.494487 10.305150 10.272046 9.460538 8.610957 30 C 8.171976 9.038686 9.072333 8.280565 7.362020 31 C 11.784324 12.612906 12.634187 11.874113 11.033896 32 H 4.728091 4.846909 5.040027 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286111 8.491314 9.164425 8.798793 7.666215 38 H 8.995280 10.102576 10.580700 10.073339 8.995901 39 H 11.058756 12.060411 12.372117 11.771790 10.783484 40 H 9.913764 10.626997 10.454897 9.577574 8.820742 41 H 7.513679 8.311041 8.231232 7.365325 6.487561 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583543 7.951021 35 H 6.010251 7.079628 9.171235 8.915237 9.955951 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232342 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425161 13.664544 13.857842 12.840708 11.518355 33 H 9.578145 10.928649 11.474388 10.772803 9.401826 34 H 8.946708 10.225820 10.607214 9.789514 8.447903 35 H 11.195328 12.224254 12.143867 11.016263 9.869400 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523971 8.513090 7.227754 43 H 7.752963 9.006998 9.373228 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992359 5.008712 3.572826 0.000000 35 H 13.352897 5.625586 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292043 6.988267 10.098563 38 H 4.566918 12.444485 9.314615 8.853698 11.463662 39 H 2.665394 14.558642 11.651418 11.032384 13.185346 40 H 2.667071 13.165153 11.392690 10.308436 11.142383 41 H 4.583000 10.754408 8.960137 7.903356 9.014727 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425845 10.337538 8.855295 43 H 3.371978 6.051331 7.701033 9.821656 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757248435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405332113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3145 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2334 1502. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000264 -0.000000547 2 9 -0.000001796 0.000002734 0.000000680 3 9 0.000000921 0.000000021 0.000000378 4 8 -0.000001577 0.000000078 -0.000000590 5 1 -0.000001708 0.000000650 -0.000000337 6 7 -0.000002463 -0.000000363 -0.000001150 7 7 -0.000000935 -0.000000582 -0.000000645 8 7 -0.000001273 -0.000000708 -0.000000854 9 7 0.000000649 -0.000000293 0.000000087 10 7 0.000003692 -0.000000760 0.000001066 11 6 -0.000001670 -0.000000363 -0.000000843 12 6 -0.000002161 -0.000000557 -0.000001147 13 6 -0.000000676 -0.000000889 -0.000000724 14 6 -0.000000688 -0.000000008 -0.000000341 15 6 -0.000000581 0.000000631 0.000000133 16 6 -0.000001251 0.000001455 0.000000218 17 6 -0.000001099 0.000002049 0.000000624 18 6 -0.000000304 0.000002021 0.000000932 19 6 0.000000368 0.000001491 0.000000813 20 6 0.000000225 0.000000638 0.000000464 21 6 0.000000012 -0.000000154 -0.000000073 22 6 -0.000000095 -0.000000191 -0.000000092 23 6 -0.000000498 -0.000000371 -0.000000400 24 6 0.000000434 -0.000000358 -0.000000039 25 6 0.000001101 -0.000000456 0.000000211 26 6 0.000000899 -0.000000599 0.000000064 27 6 0.000001554 -0.000000686 0.000000274 28 6 0.000002448 -0.000000615 0.000000662 29 6 0.000002679 -0.000000471 0.000000798 30 6 0.000002000 -0.000000392 0.000000580 31 6 0.000003136 -0.000000690 0.000000902 32 1 -0.000001654 -0.000000215 -0.000000761 33 1 -0.000002572 -0.000000641 -0.000001341 34 1 -0.000001919 0.000001434 -0.000000032 35 1 -0.000000205 0.000002657 0.000001266 36 1 0.000000692 -0.000000190 0.000000179 37 1 -0.000000847 -0.000000419 -0.000000549 38 1 0.000000209 -0.000000639 -0.000000236 39 1 0.000001393 -0.000000775 0.000000156 40 1 0.000003359 -0.000000436 0.000001101 41 1 0.000002167 -0.000000302 0.000000705 42 1 0.000000007 -0.000001092 -0.000000549 43 1 -0.000000878 -0.000001380 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= -7.28D-12 DEPred=-1.15D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00098 0.00331 0.00515 0.00613 0.01003 Eigenvalues --- 0.01169 0.01348 0.01517 0.01617 0.01840 Eigenvalues --- 0.01869 0.01893 0.01939 0.02081 0.02118 Eigenvalues --- 0.02124 0.02168 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02231 0.02253 0.02256 0.02266 Eigenvalues --- 0.02286 0.02368 0.02479 0.02491 0.02500 Eigenvalues --- 0.02645 0.03578 0.04668 0.05316 0.05510 Eigenvalues --- 0.05703 0.06360 0.06467 0.07182 0.07395 Eigenvalues --- 0.07951 0.08349 0.09165 0.11943 0.12756 Eigenvalues --- 0.14548 0.15767 0.15902 0.15965 0.15993 Eigenvalues --- 0.16003 0.16006 0.16014 0.16060 0.16098 Eigenvalues --- 0.16125 0.16546 0.19777 0.21907 0.22161 Eigenvalues --- 0.22944 0.23015 0.23109 0.23652 0.23801 Eigenvalues --- 0.23899 0.24275 0.24487 0.24911 0.25040 Eigenvalues --- 0.25089 0.25646 0.25684 0.25846 0.26250 Eigenvalues --- 0.28429 0.28653 0.32857 0.33890 0.34695 Eigenvalues --- 0.34920 0.35417 0.35525 0.35782 0.35842 Eigenvalues --- 0.35876 0.35919 0.35961 0.36106 0.36285 Eigenvalues --- 0.36336 0.36479 0.36778 0.38371 0.40657 Eigenvalues --- 0.41129 0.41472 0.42201 0.42421 0.42967 Eigenvalues --- 0.43887 0.45397 0.45763 0.46250 0.46665 Eigenvalues --- 0.47037 0.47228 0.47449 0.48746 0.49812 Eigenvalues --- 0.49887 0.52027 0.52258 0.52531 0.53293 Eigenvalues --- 0.54140 0.54966 0.55937 0.56838 0.57676 Eigenvalues --- 0.60470 0.67705 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.79609037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76303513D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05722 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05471 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06404 D82 -3.07645 -0.00000 0.00000 -0.00004 -0.00004 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-4.521868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233542 5.343869 7.762156 2 9 0 -0.194144 7.364207 1.411654 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755042 5.899291 5.089554 5 1 0 1.811862 5.708085 5.018060 6 7 0 4.878218 6.224145 1.533833 7 7 0 4.822149 8.232176 2.564838 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130821 9.169712 15.926177 11 6 0 4.928100 7.576317 1.427609 12 6 0 4.727046 6.045462 2.830638 13 6 0 4.437069 7.514199 4.849667 14 6 0 2.941344 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145942 16 6 0 1.276686 7.346061 3.235625 17 6 0 0.554568 8.056631 2.294459 18 6 0 0.537553 9.448266 2.270516 19 6 0 1.343646 10.155477 3.146265 20 6 0 2.095167 9.442861 4.036698 21 6 0 2.586658 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620887 23 6 0 1.795485 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083607 6.438356 12.146925 27 6 0 0.720963 6.909010 13.395068 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744445 9.176056 12.536868 30 6 0 1.106513 8.695394 11.293637 31 6 0 0.174140 8.771631 14.881317 32 1 0 5.052629 8.090698 0.489247 33 1 0 4.634922 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203582 35 1 0 -0.148521 9.934271 1.583068 36 1 0 2.594661 8.895070 6.619307 37 1 0 1.646900 4.628550 9.985836 38 1 0 1.216579 5.374960 12.012052 39 1 0 0.571453 6.221783 14.214427 40 1 0 0.611071 10.235980 12.695445 41 1 0 1.258837 9.376377 10.469786 42 1 0 4.715254 8.544909 5.033076 43 1 0 5.022917 6.850466 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936661 4.215241 0.000000 5 H 2.800094 4.446681 4.551580 0.965018 0.000000 6 N 6.823578 5.200339 5.439237 4.154101 4.669979 7 N 6.485007 5.219808 3.473519 4.011168 4.631540 8 N 5.303901 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655602 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236778 5.126659 4.672854 4.576509 5.108089 12 C 5.570428 5.288735 4.851541 3.002143 3.660183 13 C 4.248348 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896994 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517677 16 C 5.041213 2.343191 3.623908 2.777720 2.479205 17 C 6.330383 1.348839 4.079573 4.160379 3.809785 18 C 7.062618 2.369879 3.618764 5.045736 4.812673 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694598 22 C 1.766739 6.670958 4.151623 2.852400 2.983515 23 C 1.677479 8.415288 6.560757 4.408102 4.360439 24 C 2.557224 8.556802 6.030003 4.879617 4.868851 25 C 3.983334 9.784018 7.036721 6.335832 6.300106 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532674 28 C 6.743294 12.239101 9.259247 9.102691 9.041947 29 C 6.300868 11.310797 8.062251 8.381060 8.348572 30 C 4.997427 10.055713 6.859699 7.001892 6.986014 31 C 8.165363 13.548001 10.504361 10.525684 10.457116 32 H 8.269675 5.376547 5.225225 5.589632 6.057191 33 H 5.027580 5.671939 5.465582 2.679629 3.332696 34 H 4.752287 2.554243 4.517353 2.435569 1.977723 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186396 7.624838 5.178450 5.086394 38 H 4.369988 10.877301 8.762899 7.110751 7.027179 39 H 6.720497 12.876424 10.421467 9.388045 9.293851 40 H 7.134599 11.671306 8.200167 9.014048 8.993662 41 H 4.954032 9.392005 5.925736 6.578424 6.594203 42 H 4.883998 6.213771 2.329985 3.293161 4.059247 43 H 3.905054 6.636986 3.885336 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017511 0.000000 10 N 15.521160 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783926 14.312685 13 C 3.585193 2.425741 1.439032 4.671214 12.095264 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635999 12.033275 16 C 4.138337 3.715570 3.436122 5.578500 12.897941 17 C 4.757153 4.279739 4.388883 6.619442 13.694249 18 C 5.457017 4.463548 4.867877 6.859756 13.674846 19 C 5.527071 4.017105 4.465789 6.152008 12.902401 20 C 4.936582 3.326944 3.467592 5.038949 12.099147 21 C 5.697706 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454950 7.935406 6.808964 2.298151 7.752033 24 C 8.845134 7.970457 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354488 2.431122 5.370319 26 C 11.273095 10.440827 9.440284 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175381 12.378942 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047428 34 H 3.986497 4.119183 3.586318 5.784568 13.123183 35 H 6.247845 5.344956 5.864172 7.792319 14.363483 36 H 6.181466 4.673312 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615692 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152470 10.535385 4.841802 3.482092 41 H 10.143360 8.746119 8.096094 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081025 3.709523 3.552665 2.554511 1.394133 17 C 4.484407 4.662817 4.679438 3.816287 2.384573 18 C 4.846812 5.426294 5.059533 4.341405 2.786072 19 C 4.738582 5.332846 4.409898 3.854326 2.431429 20 C 4.279817 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498338 1.472222 2.424346 22 C 6.771618 5.504608 3.565836 2.556293 3.607201 23 C 8.789346 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670959 4.773294 5.745911 25 C 10.326079 9.035677 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102661 7.267932 8.220956 27 C 12.702967 11.331442 9.338071 8.525688 9.415425 28 C 12.949201 11.759850 9.599950 8.809922 9.569899 29 C 11.978220 10.948636 8.688515 7.912543 8.566404 30 C 10.639331 9.578766 7.349325 6.542417 7.238851 31 C 14.318910 13.167377 10.972133 10.203257 10.922689 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996216 34 H 4.281715 3.495574 3.790410 2.785512 2.174627 35 H 5.599660 6.360065 6.128218 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518608 5.651501 6.784375 38 H 11.430301 9.852477 8.139266 7.309612 8.353225 39 H 13.576371 12.119848 10.213328 9.408433 10.341689 40 H 12.356159 11.481119 9.143444 8.407706 8.940531 41 H 9.922937 9.026630 6.719718 5.935910 6.509151 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271091 2.989936 22 C 4.494308 5.664448 6.081478 5.487699 4.281428 23 C 6.429807 7.627409 8.222199 7.786726 6.640631 24 C 6.543785 7.632532 7.996969 7.391718 6.289234 25 C 7.848477 8.849791 9.096226 8.427985 7.404183 26 C 8.959490 9.998489 10.339303 9.741483 8.707818 27 C 10.184012 11.161014 11.412148 10.768716 9.792238 28 C 10.425573 11.301433 11.383097 10.643791 9.750545 29 C 9.494486 10.305150 10.272044 9.460535 8.610954 30 C 8.171977 9.038688 9.072335 8.280565 7.362019 31 C 11.784312 12.612889 12.634169 11.874099 11.033888 32 H 4.728089 4.846906 5.040023 5.007956 4.812415 33 H 4.037068 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900730 2.686902 37 H 7.286102 8.491302 9.164414 8.798786 7.666211 38 H 8.995249 10.102536 10.580663 10.073315 8.995889 39 H 11.058727 12.060373 12.372080 11.771765 10.783471 40 H 9.913771 10.627007 10.454905 9.577577 8.820741 41 H 7.513693 8.311059 8.231249 7.365335 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732738 9.810159 9.939752 11.272960 33 H 4.633205 5.290975 6.669681 7.266770 8.715783 34 H 3.878635 4.599908 6.240407 6.583534 7.951011 35 H 6.010249 7.079621 9.171223 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684541 3.865648 6.051516 5.869767 7.065002 43 H 2.813103 3.526462 5.232353 5.432890 6.754626 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664550 13.857842 12.840701 11.518348 33 H 9.578162 10.928664 11.474396 10.772803 9.401825 34 H 8.946686 10.225799 10.607203 9.789514 8.447905 35 H 11.195295 12.224220 12.143847 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410284 9.523977 8.513082 7.227744 43 H 7.752991 9.007023 9.373239 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992347 5.008711 3.572830 0.000000 35 H 13.352875 5.625582 7.021157 4.248711 0.000000 36 H 8.610167 6.653289 5.401847 4.511866 5.828267 37 H 6.580264 10.666333 7.292051 6.988258 10.098551 38 H 4.566917 12.444498 9.314639 8.853666 11.463617 39 H 2.665394 14.558652 11.651438 11.032355 13.185301 40 H 2.667071 13.165141 11.392685 10.308444 11.142393 41 H 4.583000 10.754394 8.960129 7.903371 9.014747 42 H 10.847165 4.578920 3.826672 4.525811 6.122842 43 H 10.749335 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425877 10.337564 8.855277 43 H 3.371978 6.051340 7.701076 9.821691 9.108211 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759592736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407676389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2768 97. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000198 -0.000000574 2 9 -0.000001806 0.000002716 0.000000639 3 9 0.000000835 -0.000000073 0.000000293 4 8 -0.000001524 0.000000048 -0.000000571 5 1 -0.000001734 0.000000674 -0.000000326 6 7 -0.000002359 -0.000000343 -0.000001211 7 7 -0.000000973 -0.000000577 -0.000000639 8 7 -0.000001199 -0.000000766 -0.000000928 9 7 0.000000653 -0.000000252 0.000000076 10 7 0.000003712 -0.000000762 0.000001060 11 6 -0.000001705 -0.000000352 -0.000000860 12 6 -0.000002274 -0.000000524 -0.000001033 13 6 -0.000000684 -0.000000872 -0.000000646 14 6 -0.000000769 -0.000000061 -0.000000229 15 6 -0.000000525 0.000000736 0.000000147 16 6 -0.000001277 0.000001401 0.000000175 17 6 -0.000001133 0.000002128 0.000000612 18 6 -0.000000286 0.000002043 0.000000934 19 6 0.000000385 0.000001308 0.000000865 20 6 0.000000331 0.000000822 0.000000518 21 6 0.000000049 -0.000000203 -0.000000191 22 6 -0.000000044 -0.000000238 -0.000000104 23 6 -0.000000501 -0.000000379 -0.000000403 24 6 0.000000367 -0.000000382 0.000000050 25 6 0.000001132 -0.000000424 0.000000185 26 6 0.000000898 -0.000000594 0.000000055 27 6 0.000001572 -0.000000618 0.000000284 28 6 0.000002472 -0.000000644 0.000000613 29 6 0.000002646 -0.000000496 0.000000845 30 6 0.000002006 -0.000000433 0.000000568 31 6 0.000003101 -0.000000681 0.000000912 32 1 -0.000001641 -0.000000220 -0.000000773 33 1 -0.000002590 -0.000000654 -0.000001338 34 1 -0.000001939 0.000001420 -0.000000044 35 1 -0.000000221 0.000002667 0.000001255 36 1 0.000000695 -0.000000167 0.000000196 37 1 -0.000000849 -0.000000431 -0.000000528 38 1 0.000000234 -0.000000657 -0.000000251 39 1 0.000001402 -0.000000780 0.000000167 40 1 0.000003349 -0.000000437 0.000001100 41 1 0.000002151 -0.000000293 0.000000691 42 1 0.000000009 -0.000001071 -0.000000550 43 1 -0.000000861 -0.000001381 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 36 DE= -2.27D-12 DEPred=-4.52D-12 R= 5.03D-01 Trust test= 5.03D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00095 0.00342 0.00519 0.00613 0.00994 Eigenvalues --- 0.01171 0.01349 0.01517 0.01618 0.01840 Eigenvalues --- 0.01868 0.01888 0.01947 0.02076 0.02118 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02219 Eigenvalues --- 0.02224 0.02230 0.02251 0.02255 0.02262 Eigenvalues --- 0.02284 0.02367 0.02480 0.02490 0.02500 Eigenvalues --- 0.02647 0.03577 0.04671 0.05331 0.05509 Eigenvalues --- 0.05720 0.06367 0.06502 0.07201 0.07393 Eigenvalues --- 0.07953 0.08348 0.09159 0.11939 0.12752 Eigenvalues --- 0.14466 0.15767 0.15904 0.15966 0.15993 Eigenvalues --- 0.16003 0.16006 0.16014 0.16062 0.16094 Eigenvalues --- 0.16125 0.16551 0.19798 0.21863 0.22131 Eigenvalues --- 0.22934 0.23014 0.23113 0.23666 0.23803 Eigenvalues --- 0.23901 0.24279 0.24505 0.24906 0.25035 Eigenvalues --- 0.25099 0.25645 0.25694 0.25847 0.26252 Eigenvalues --- 0.28438 0.28669 0.32853 0.33879 0.34696 Eigenvalues --- 0.34922 0.35427 0.35525 0.35783 0.35842 Eigenvalues --- 0.35876 0.35919 0.35961 0.36109 0.36292 Eigenvalues --- 0.36340 0.36479 0.36783 0.38403 0.40670 Eigenvalues --- 0.41119 0.41478 0.42241 0.42435 0.42967 Eigenvalues --- 0.43852 0.45401 0.45809 0.46253 0.46674 Eigenvalues --- 0.47039 0.47221 0.47470 0.48703 0.49830 Eigenvalues --- 0.49864 0.52032 0.52270 0.52534 0.53311 Eigenvalues --- 0.54111 0.54970 0.55955 0.56838 0.57724 Eigenvalues --- 0.60476 0.67745 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.06899132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.45793506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05471 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06404 0.00000 0.00000 0.00004 0.00004 0.06408 D82 -3.07649 0.00000 0.00000 0.00004 0.00004 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.693290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343869 7.762153 2 9 0 -0.194135 7.364225 1.411638 3 9 0 2.990893 10.101070 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822157 8.232167 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928110 7.576307 1.427616 12 6 0 4.727039 6.045453 2.830644 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554576 8.056645 2.294448 18 6 0 0.537567 9.448280 2.270507 19 6 0 1.343659 10.155486 3.146260 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083651 6.438359 12.146936 27 6 0 0.721011 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593657 29 6 0 0.744406 9.176051 12.536861 30 6 0 1.106471 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052648 8.090687 0.489255 33 1 0 4.634907 5.108475 3.351432 34 1 0 1.258515 6.267441 3.203573 35 1 0 -0.148501 9.934289 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646882 4.628551 9.985834 38 1 0 1.216657 5.374967 12.012070 39 1 0 0.571536 6.221787 14.214449 40 1 0 0.611000 10.235972 12.695431 41 1 0 1.258760 9.376371 10.469770 42 1 0 4.715252 8.544900 5.033081 43 1 0 5.022905 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320864 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126659 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160380 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360442 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784033 7.036721 6.335832 6.300109 26 C 4.663308 10.850648 8.384961 7.272604 7.203089 27 C 6.038811 12.026953 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041950 29 C 6.300868 11.310798 8.062255 8.381060 8.348569 30 C 4.997427 10.055711 6.859703 7.001892 6.986010 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376549 5.225230 5.589634 6.057195 33 H 5.027574 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877345 8.762894 7.110750 7.027194 39 H 6.720496 12.876466 10.421465 9.388045 9.293863 40 H 7.134598 11.671296 8.200174 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578423 6.594192 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897953 17 C 4.757154 4.279740 4.388882 6.619449 13.694265 18 C 5.457019 4.463550 4.867877 6.859764 13.674862 19 C 5.527074 4.017107 4.465790 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586975 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986496 4.119183 3.586316 5.784575 13.123194 35 H 6.247847 5.344958 5.864172 7.792328 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507773 9.416226 4.059949 5.615693 39 H 13.391990 12.562750 11.560977 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841804 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708012 5.824307 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702959 11.331431 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978225 10.948638 8.688519 7.912545 8.566406 30 C 10.639337 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518603 5.651501 6.784379 38 H 11.430287 9.852458 8.139241 7.309607 8.353237 39 H 13.576360 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143456 8.407709 8.940530 41 H 9.922949 9.026640 6.719734 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959509 9.998514 10.339327 9.741499 8.707826 27 C 10.184031 11.161040 11.412172 10.768733 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750552 29 C 9.494487 10.305150 10.272045 9.460538 8.610957 30 C 8.171976 9.038686 9.072333 8.280565 7.362020 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728091 4.846910 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995276 10.102570 10.580695 10.073335 8.995899 39 H 11.058752 12.060407 12.372112 11.771787 10.783482 40 H 9.913766 10.626999 10.454898 9.577574 8.820742 41 H 7.513681 8.311043 8.231234 7.365326 6.487562 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583542 7.951020 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813101 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518354 33 H 9.578147 10.928650 11.474389 10.772803 9.401826 34 H 8.946705 10.225818 10.607213 9.789514 8.447903 35 H 11.195324 12.224249 12.143865 11.016262 9.869399 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250207 5.291687 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260325 9.410267 9.523972 8.513089 7.227753 43 H 7.752966 9.007000 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008712 3.572826 0.000000 35 H 13.352894 5.625587 7.021156 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444486 9.314618 8.853694 11.463656 39 H 2.665394 14.558643 11.651420 11.032380 13.185341 40 H 2.667071 13.165152 11.392690 10.308438 11.142384 41 H 4.583000 10.754406 8.960136 7.903358 9.014729 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425849 10.337541 8.855293 43 H 3.371978 6.051332 7.701038 9.821660 9.108224 41 42 43 41 H 0.000000 42 H 6.495866 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757509978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405593657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000038 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2876 225. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000261 -0.000000543 2 9 -0.000001809 0.000002723 0.000000668 3 9 0.000000912 0.000000014 0.000000372 4 8 -0.000001582 0.000000083 -0.000000596 5 1 -0.000001708 0.000000650 -0.000000337 6 7 -0.000002478 -0.000000361 -0.000001143 7 7 -0.000000928 -0.000000564 -0.000000653 8 7 -0.000001284 -0.000000691 -0.000000851 9 7 0.000000639 -0.000000295 0.000000115 10 7 0.000003688 -0.000000759 0.000001066 11 6 -0.000001667 -0.000000378 -0.000000827 12 6 -0.000002142 -0.000000580 -0.000001175 13 6 -0.000000670 -0.000000877 -0.000000726 14 6 -0.000000687 -0.000000037 -0.000000330 15 6 -0.000000554 0.000000681 0.000000164 16 6 -0.000001247 0.000001405 0.000000231 17 6 -0.000001123 0.000002040 0.000000594 18 6 -0.000000304 0.000002071 0.000000928 19 6 0.000000392 0.000001476 0.000000838 20 6 0.000000218 0.000000657 0.000000454 21 6 0.000000006 -0.000000135 -0.000000053 22 6 -0.000000097 -0.000000202 -0.000000122 23 6 -0.000000492 -0.000000368 -0.000000400 24 6 0.000000446 -0.000000357 -0.000000040 25 6 0.000001095 -0.000000461 0.000000204 26 6 0.000000896 -0.000000596 0.000000062 27 6 0.000001551 -0.000000688 0.000000271 28 6 0.000002445 -0.000000608 0.000000666 29 6 0.000002684 -0.000000476 0.000000797 30 6 0.000002000 -0.000000395 0.000000584 31 6 0.000003144 -0.000000694 0.000000895 32 1 -0.000001655 -0.000000216 -0.000000755 33 1 -0.000002572 -0.000000643 -0.000001341 34 1 -0.000001919 0.000001424 -0.000000037 35 1 -0.000000207 0.000002654 0.000001262 36 1 0.000000695 -0.000000200 0.000000175 37 1 -0.000000848 -0.000000413 -0.000000557 38 1 0.000000207 -0.000000633 -0.000000230 39 1 0.000001393 -0.000000775 0.000000157 40 1 0.000003357 -0.000000434 0.000001102 41 1 0.000002167 -0.000000302 0.000000705 42 1 0.000000005 -0.000001095 -0.000000550 43 1 -0.000000880 -0.000001384 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001151 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 0.000000015 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= -1.82D-12 DEPred=-3.69D-12 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00330 0.00513 0.00612 0.00999 Eigenvalues --- 0.01169 0.01346 0.01518 0.01618 0.01840 Eigenvalues --- 0.01870 0.01896 0.01938 0.02083 0.02118 Eigenvalues --- 0.02123 0.02166 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02270 Eigenvalues --- 0.02288 0.02371 0.02480 0.02491 0.02500 Eigenvalues --- 0.02650 0.03580 0.04680 0.05317 0.05513 Eigenvalues --- 0.05709 0.06371 0.06479 0.07199 0.07404 Eigenvalues --- 0.07951 0.08350 0.09162 0.11945 0.12760 Eigenvalues --- 0.14497 0.15771 0.15904 0.15965 0.15992 Eigenvalues --- 0.16003 0.16006 0.16015 0.16062 0.16096 Eigenvalues --- 0.16126 0.16555 0.19781 0.21885 0.22155 Eigenvalues --- 0.22939 0.23013 0.23114 0.23657 0.23802 Eigenvalues --- 0.23898 0.24281 0.24510 0.24915 0.25042 Eigenvalues --- 0.25091 0.25663 0.25720 0.25847 0.26269 Eigenvalues --- 0.28450 0.28692 0.32865 0.33915 0.34713 Eigenvalues --- 0.34921 0.35422 0.35527 0.35784 0.35842 Eigenvalues --- 0.35876 0.35919 0.35961 0.36112 0.36297 Eigenvalues --- 0.36339 0.36480 0.36775 0.38366 0.40687 Eigenvalues --- 0.41131 0.41469 0.42211 0.42449 0.42967 Eigenvalues --- 0.43876 0.45408 0.45785 0.46249 0.46672 Eigenvalues --- 0.47046 0.47207 0.47461 0.48613 0.49813 Eigenvalues --- 0.49881 0.52046 0.52247 0.52533 0.53331 Eigenvalues --- 0.54095 0.54963 0.55894 0.56858 0.57718 Eigenvalues --- 0.60472 0.67727 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.93570931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.60093669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31453 D8 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-3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08796 D80 0.05475 -0.00000 0.00000 -0.00005 -0.00005 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000032 0.000004 NO Predicted change in Energy=-5.541043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343869 7.762157 2 9 0 -0.194146 7.364202 1.411657 3 9 0 2.990885 10.101070 4.849361 4 8 0 2.755046 5.899291 5.089554 5 1 0 1.811866 5.708084 5.018062 6 7 0 4.878217 6.224148 1.533831 7 7 0 4.822146 8.232179 2.564837 8 7 0 4.703250 7.230545 3.464205 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130825 9.169713 15.926176 11 6 0 4.928096 7.576320 1.427607 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276686 7.346059 3.235627 17 6 0 0.554567 8.056627 2.294461 18 6 0 0.537549 9.448263 2.270518 19 6 0 1.343642 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499981 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795488 5.502637 9.373627 24 6 0 1.660193 6.848034 9.749152 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083595 6.438355 12.146922 27 6 0 0.720950 6.909009 13.395064 28 6 0 0.549526 8.281513 13.593652 29 6 0 0.744456 9.176057 12.536870 30 6 0 1.106525 8.695395 11.293640 31 6 0 0.174138 8.771632 14.881316 32 1 0 5.052624 8.090700 0.489245 33 1 0 4.634927 5.108485 3.351426 34 1 0 1.258521 6.267429 3.203584 35 1 0 -0.148526 9.934266 1.583070 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646904 4.628550 9.985837 38 1 0 1.216557 5.374959 12.012047 39 1 0 0.571430 6.221782 14.214422 40 1 0 0.611091 10.235982 12.695449 41 1 0 1.258858 9.376378 10.469791 42 1 0 4.715255 8.544911 5.033074 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936661 4.215241 0.000000 5 H 2.800094 4.446680 4.551580 0.965018 0.000000 6 N 6.823578 5.200339 5.439237 4.154101 4.669978 7 N 6.485007 5.219808 3.473518 4.011168 4.631539 8 N 5.303902 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320866 14.626521 11.545922 11.681450 11.607923 11 C 7.236778 5.126657 4.672853 4.576508 5.108088 12 C 5.570429 5.288735 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963671 2.344075 3.190943 14 C 3.317197 4.896994 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623908 2.777720 2.479204 17 C 6.330381 1.348839 4.079573 4.160379 3.809784 18 C 7.062617 2.369879 3.618764 5.045736 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983515 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556799 6.030003 4.879617 4.868850 25 C 3.983334 9.784015 7.036721 6.335832 6.300106 26 C 4.663309 10.850609 8.384964 7.272604 7.203077 27 C 6.038813 12.026913 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062250 8.381060 8.348574 30 C 4.997427 10.055715 6.859698 7.001892 6.986016 31 C 8.165363 13.547996 10.504361 10.525684 10.457116 32 H 8.269675 5.376545 5.225224 5.589631 6.057190 33 H 5.027582 5.671940 5.465582 2.679630 3.332697 34 H 4.752286 2.554243 4.517353 2.435569 1.977722 35 H 8.057737 2.576178 4.533473 6.083352 5.788170 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624838 5.178450 5.086393 38 H 4.369988 10.877290 8.762901 7.110751 7.027175 39 H 6.720497 12.876413 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200165 9.014048 8.993664 41 H 4.954032 9.392011 5.925734 6.578424 6.594206 42 H 4.883999 6.213771 2.329985 3.293161 4.059247 43 H 3.905055 6.636986 3.885336 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585193 2.425741 1.439032 4.671215 12.095266 14 C 4.258237 3.349730 2.454886 3.765981 11.340363 15 C 4.259157 3.189817 2.854649 4.635998 12.033274 16 C 4.138336 3.715570 3.436122 5.578498 12.897938 17 C 4.757152 4.279738 4.388883 6.619440 13.694246 18 C 5.457016 4.463547 4.867877 6.859755 13.674842 19 C 5.527070 4.017103 4.465789 6.152007 12.902398 20 C 4.936581 3.326943 3.467592 5.038948 12.099145 21 C 5.697706 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354489 2.431122 5.370319 26 C 11.273098 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586975 29 C 12.118936 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319657 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986496 4.119183 3.586318 5.784567 13.123180 35 H 6.247844 5.344955 5.864171 7.792318 14.363479 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657892 3.329748 7.685708 38 H 11.132021 10.507795 9.416253 4.059952 5.615692 39 H 13.392005 12.562767 11.560999 5.803240 3.480454 40 H 12.604955 11.152467 10.535382 4.841801 3.482092 41 H 10.143358 8.746114 8.096090 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248785 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081024 3.709523 3.552665 2.554511 1.394133 17 C 4.484406 4.662817 4.679438 3.816287 2.384573 18 C 4.846810 5.426294 5.059533 4.341405 2.786072 19 C 4.738580 5.332846 4.409898 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604119 2.498338 1.472222 2.424346 22 C 6.771618 5.504609 3.565837 2.556293 3.607201 23 C 8.789347 7.190231 5.611646 4.708012 5.824302 24 C 8.969821 7.610227 5.670960 4.773294 5.745910 25 C 10.326079 9.035678 6.991302 6.140951 7.020056 26 C 11.444599 10.011107 8.102665 7.267932 8.220954 27 C 12.702968 11.331445 9.338075 8.525688 9.415422 28 C 12.949201 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912542 8.566404 30 C 10.639330 9.578765 7.349323 6.542416 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441230 5.198837 4.727001 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281714 3.495574 3.790410 2.785512 2.174627 35 H 5.599658 6.360064 6.128218 5.423205 3.867523 36 H 5.842753 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917817 6.518609 5.651501 6.784374 38 H 11.430305 9.852482 8.139273 7.309613 8.353221 39 H 13.576374 12.119852 10.213333 9.408434 10.341685 40 H 12.356156 11.481117 9.143441 8.407705 8.940531 41 H 9.922933 9.026628 6.719713 5.935909 6.509152 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487699 4.281427 23 C 6.429805 7.627407 8.222197 7.786725 6.640630 24 C 6.543784 7.632530 7.996967 7.391717 6.289233 25 C 7.848475 8.849789 9.096224 8.427984 7.404182 26 C 8.959485 9.998483 10.339297 9.741479 8.707816 27 C 10.184008 11.161008 11.412142 10.768712 9.792236 28 C 10.425570 11.301430 11.383094 10.643789 9.750544 29 C 9.494486 10.305150 10.272044 9.460535 8.610954 30 C 8.171978 9.038689 9.072336 8.280565 7.362019 31 C 11.784309 12.612886 12.634165 11.874097 11.033886 32 H 4.728087 4.846904 5.040020 5.007953 4.812413 33 H 4.037069 5.143739 6.065520 6.028826 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900730 2.686902 37 H 7.286100 8.491300 9.164412 8.798784 7.666210 38 H 8.995243 10.102527 10.580654 10.073309 8.995886 39 H 11.058721 12.060365 12.372072 11.771760 10.783468 40 H 9.913773 10.627010 10.454908 9.577579 8.820742 41 H 7.513697 8.311065 8.231254 7.365338 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810160 9.939752 11.272959 33 H 4.633206 5.290976 6.669683 7.266771 8.715785 34 H 3.878634 4.599907 6.240405 6.583532 7.951009 35 H 6.010249 7.079620 9.171221 8.915222 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736322 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061455 2.659496 2.142549 42 H 2.684541 3.865649 6.051517 5.869768 7.065004 43 H 2.813103 3.526463 5.232355 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425170 13.664551 13.857841 12.840699 11.518346 33 H 9.578165 10.928667 11.474398 10.772803 9.401824 34 H 8.946681 10.225794 10.607201 9.789515 8.447906 35 H 11.195288 12.224212 12.143844 11.016262 9.869403 36 H 6.234845 7.305212 7.293868 6.206429 4.909563 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260348 9.410288 9.523978 8.513080 7.227742 43 H 7.752998 9.007029 9.373241 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992345 5.008710 3.572831 0.000000 35 H 13.352871 5.625579 7.021158 4.248711 0.000000 36 H 8.610167 6.653288 5.401847 4.511866 5.828267 37 H 6.580265 10.666333 7.292052 6.988256 10.098549 38 H 4.566917 12.444501 9.314645 8.853659 11.463607 39 H 2.665394 14.558654 11.651443 11.032349 13.185292 40 H 2.667071 13.165138 11.392684 10.308447 11.142397 41 H 4.583000 10.754391 8.960127 7.903374 9.014753 42 H 10.847166 4.578920 3.826672 4.525811 6.122842 43 H 10.749337 5.144598 2.779297 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530857 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944319 2.472261 42 H 2.671265 7.020151 8.425885 10.337570 8.855273 43 H 3.371978 6.051342 7.701086 9.821699 9.108207 41 42 43 41 H 0.000000 42 H 6.495837 0.000000 43 H 6.739896 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760184023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408267662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2521 1316. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000183 -0.000000575 2 9 -0.000001802 0.000002716 0.000000636 3 9 0.000000827 -0.000000091 0.000000282 4 8 -0.000001512 0.000000044 -0.000000567 5 1 -0.000001740 0.000000676 -0.000000321 6 7 -0.000002325 -0.000000332 -0.000001231 7 7 -0.000000987 -0.000000578 -0.000000637 8 7 -0.000001184 -0.000000788 -0.000000953 9 7 0.000000658 -0.000000236 0.000000062 10 7 0.000003717 -0.000000763 0.000001058 11 6 -0.000001712 -0.000000355 -0.000000868 12 6 -0.000002307 -0.000000510 -0.000000996 13 6 -0.000000693 -0.000000873 -0.000000616 14 6 -0.000000783 -0.000000061 -0.000000224 15 6 -0.000000520 0.000000725 0.000000149 16 6 -0.000001279 0.000001417 0.000000160 17 6 -0.000001124 0.000002153 0.000000628 18 6 -0.000000281 0.000002026 0.000000940 19 6 0.000000380 0.000001280 0.000000862 20 6 0.000000342 0.000000850 0.000000524 21 6 0.000000061 -0.000000211 -0.000000224 22 6 -0.000000040 -0.000000257 -0.000000094 23 6 -0.000000501 -0.000000386 -0.000000419 24 6 0.000000351 -0.000000388 0.000000080 25 6 0.000001139 -0.000000413 0.000000181 26 6 0.000000899 -0.000000593 0.000000052 27 6 0.000001574 -0.000000607 0.000000286 28 6 0.000002479 -0.000000654 0.000000598 29 6 0.000002639 -0.000000495 0.000000853 30 6 0.000002006 -0.000000441 0.000000563 31 6 0.000003090 -0.000000676 0.000000923 32 1 -0.000001638 -0.000000221 -0.000000777 33 1 -0.000002597 -0.000000655 -0.000001336 34 1 -0.000001945 0.000001421 -0.000000046 35 1 -0.000000226 0.000002669 0.000001254 36 1 0.000000693 -0.000000157 0.000000201 37 1 -0.000000848 -0.000000436 -0.000000521 38 1 0.000000237 -0.000000662 -0.000000254 39 1 0.000001404 -0.000000781 0.000000168 40 1 0.000003348 -0.000000437 0.000001099 41 1 0.000002148 -0.000000291 0.000000691 42 1 0.000000012 -0.000001064 -0.000000551 43 1 -0.000000854 -0.000001382 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= -1.18D-11 DEPred=-5.54D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00093 0.00344 0.00518 0.00612 0.00988 Eigenvalues --- 0.01170 0.01348 0.01517 0.01619 0.01840 Eigenvalues --- 0.01869 0.01886 0.01952 0.02077 0.02118 Eigenvalues --- 0.02123 0.02158 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02230 0.02252 0.02255 0.02265 Eigenvalues --- 0.02285 0.02370 0.02480 0.02489 0.02501 Eigenvalues --- 0.02652 0.03579 0.04680 0.05333 0.05511 Eigenvalues --- 0.05723 0.06379 0.06515 0.07217 0.07394 Eigenvalues --- 0.07955 0.08348 0.09156 0.11938 0.12754 Eigenvalues --- 0.14410 0.15772 0.15904 0.15966 0.15991 Eigenvalues --- 0.16003 0.16006 0.16014 0.16063 0.16093 Eigenvalues --- 0.16126 0.16559 0.19808 0.21827 0.22120 Eigenvalues --- 0.22925 0.23013 0.23111 0.23672 0.23805 Eigenvalues --- 0.23901 0.24284 0.24527 0.24906 0.25033 Eigenvalues --- 0.25104 0.25649 0.25737 0.25848 0.26269 Eigenvalues --- 0.28455 0.28706 0.32859 0.33880 0.34706 Eigenvalues --- 0.34923 0.35428 0.35525 0.35783 0.35843 Eigenvalues --- 0.35876 0.35920 0.35961 0.36115 0.36302 Eigenvalues --- 0.36347 0.36478 0.36780 0.38401 0.40691 Eigenvalues --- 0.41116 0.41480 0.42245 0.42462 0.42967 Eigenvalues --- 0.43856 0.45405 0.45814 0.46254 0.46680 Eigenvalues --- 0.47043 0.47201 0.47478 0.48551 0.49807 Eigenvalues --- 0.49905 0.52030 0.52270 0.52537 0.53350 Eigenvalues --- 0.54067 0.54964 0.55914 0.56843 0.57751 Eigenvalues --- 0.60479 0.67716 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.07524707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.31885991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31453 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 -0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08790 D80 0.05470 0.00000 0.00000 0.00005 0.00005 0.05475 D81 0.06403 0.00000 0.00000 0.00006 0.00006 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.969001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233523 5.343869 7.762152 2 9 0 -0.194134 7.364227 1.411637 3 9 0 2.990894 10.101070 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018055 6 7 0 4.878220 6.224134 1.533839 7 7 0 4.822158 8.232166 2.564845 8 7 0 4.703248 7.230532 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169707 15.926185 11 6 0 4.928111 7.576306 1.427616 12 6 0 4.727039 6.045452 2.830644 13 6 0 4.437063 7.514190 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276686 7.346072 3.235616 17 6 0 0.554577 8.056646 2.294447 18 6 0 0.537569 9.448282 2.270506 19 6 0 1.343661 10.155487 3.146260 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795470 5.502638 9.373623 24 6 0 1.660184 6.848035 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721016 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744401 9.176050 12.536860 30 6 0 1.106466 8.695390 11.293628 31 6 0 0.174152 8.771627 14.881324 32 1 0 5.052650 8.090686 0.489256 33 1 0 4.634905 5.108474 3.351432 34 1 0 1.258514 6.267442 3.203572 35 1 0 -0.148499 9.934291 1.583055 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646879 4.628551 9.985834 38 1 0 1.216666 5.374967 12.012072 39 1 0 0.571546 6.221787 14.214451 40 1 0 0.610992 10.235971 12.695429 41 1 0 1.258751 9.376370 10.469768 42 1 0 4.715252 8.544899 5.033082 43 1 0 5.022904 6.850455 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473523 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655612 4.713873 4.189950 4.253853 10 N 9.320864 14.626547 11.545925 11.681450 11.607927 11 C 7.236776 5.126659 4.672858 4.576510 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330389 1.348839 4.079573 4.160380 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151623 2.852399 2.983516 23 C 1.677479 8.415300 6.560757 4.408101 4.360442 24 C 2.557224 8.556815 6.030002 4.879617 4.868854 25 C 3.983333 9.784034 7.036721 6.335832 6.300109 26 C 4.663308 10.850652 8.384961 7.272604 7.203090 27 C 6.038811 12.026956 9.400578 8.610376 8.532684 28 C 6.743293 12.239120 9.259248 9.102690 9.041950 29 C 6.300867 11.310797 8.062256 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001892 6.986010 31 C 8.165362 13.548021 10.504363 10.525684 10.457120 32 H 8.269674 5.376548 5.225231 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679627 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186409 7.624837 5.178451 5.086398 38 H 4.369986 10.877350 8.762893 7.110750 7.027196 39 H 6.720496 12.876470 10.421464 9.388045 9.293865 40 H 7.134598 11.671294 8.200174 9.014047 8.993655 41 H 4.954032 9.391982 5.925744 6.578423 6.594191 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138337 3.715571 3.436121 5.578507 12.897954 17 C 4.757154 4.279740 4.388882 6.619450 13.694267 18 C 5.457019 4.463550 4.867877 6.859764 13.674864 19 C 5.527074 4.017108 4.465790 6.152013 12.902414 20 C 4.936585 3.326947 3.467593 5.038952 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440815 9.440269 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586975 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986496 4.119183 3.586316 5.784575 13.123195 35 H 6.247846 5.344958 5.864171 7.792328 14.363505 36 H 6.181467 4.673314 4.143846 2.546030 9.701626 37 H 9.188234 8.839655 7.657887 3.329748 7.685703 38 H 11.132000 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562748 11.560975 5.803238 3.480454 40 H 12.604966 11.152484 10.535396 4.841804 3.482092 41 H 10.143371 8.746135 8.096109 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789344 7.190224 5.611639 4.708012 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035671 6.991294 6.140951 7.020063 26 C 11.444588 10.011090 8.102643 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415436 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566406 30 C 10.639338 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518603 5.651501 6.784379 38 H 11.430285 9.852456 8.139238 7.309607 8.353238 39 H 13.576359 12.119830 10.213306 9.408431 10.341703 40 H 12.356170 11.481127 9.143457 8.407710 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664454 6.081483 5.487703 4.281430 23 C 6.429815 7.627419 8.222208 7.786732 6.640635 24 C 6.543794 7.632543 7.996979 7.391725 6.289238 25 C 7.848487 8.849804 9.096239 8.427994 7.404189 26 C 8.959511 9.998517 10.339330 9.741500 8.707827 27 C 10.184033 11.161042 11.412175 10.768734 9.792249 28 C 10.425584 11.301448 11.383112 10.643802 9.750552 29 C 9.494487 10.305150 10.272045 9.460538 8.610957 30 C 8.171976 9.038686 9.072333 8.280565 7.362020 31 C 11.784324 12.612906 12.634186 11.874112 11.033896 32 H 4.728091 4.846910 5.040028 5.007961 4.812420 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842491 3.900730 2.686903 37 H 7.286110 8.491312 9.164423 8.798791 7.666215 38 H 8.995278 10.102574 10.580698 10.073337 8.995900 39 H 11.058755 12.060410 12.372116 11.771789 10.783483 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513680 8.311041 8.231232 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394739 6.315426 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878637 4.599914 6.240416 6.583542 7.951021 35 H 6.010251 7.079627 9.171233 8.915236 9.955950 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827381 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178814 5.902697 4.610800 3.394530 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064996 43 H 2.813101 3.526457 5.232344 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425161 13.664544 13.857842 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946707 10.225820 10.607214 9.789514 8.447903 35 H 11.195327 12.224252 12.143866 11.016262 9.869399 36 H 6.234841 7.305209 7.293870 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410266 9.523971 8.513090 7.227754 43 H 7.752964 9.006998 9.373228 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992359 5.008712 3.572826 0.000000 35 H 13.352896 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828268 37 H 6.580260 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444485 9.314615 8.853696 11.463660 39 H 2.665394 14.558642 11.651418 11.032383 13.185345 40 H 2.667071 13.165153 11.392690 10.308437 11.142383 41 H 4.583000 10.754408 8.960138 7.903357 9.014726 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313329 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671265 7.020145 8.425846 10.337538 8.855295 43 H 3.371977 6.051332 7.701034 9.821657 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757330745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405414425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000053 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3202 1101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2712 1644. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001086 -0.000000257 -0.000000545 2 9 -0.000001811 0.000002721 0.000000665 3 9 0.000000915 0.000000015 0.000000376 4 8 -0.000001579 0.000000089 -0.000000597 5 1 -0.000001713 0.000000649 -0.000000335 6 7 -0.000002478 -0.000000362 -0.000001146 7 7 -0.000000931 -0.000000556 -0.000000648 8 7 -0.000001285 -0.000000687 -0.000000859 9 7 0.000000636 -0.000000293 0.000000120 10 7 0.000003687 -0.000000759 0.000001064 11 6 -0.000001667 -0.000000388 -0.000000818 12 6 -0.000002140 -0.000000577 -0.000001176 13 6 -0.000000667 -0.000000875 -0.000000727 14 6 -0.000000689 -0.000000043 -0.000000335 15 6 -0.000000546 0.000000675 0.000000175 16 6 -0.000001246 0.000001399 0.000000233 17 6 -0.000001123 0.000002040 0.000000596 18 6 -0.000000309 0.000002066 0.000000921 19 6 0.000000389 0.000001497 0.000000835 20 6 0.000000221 0.000000648 0.000000457 21 6 0.000000006 -0.000000124 -0.000000053 22 6 -0.000000100 -0.000000215 -0.000000123 23 6 -0.000000487 -0.000000371 -0.000000404 24 6 0.000000453 -0.000000353 -0.000000040 25 6 0.000001093 -0.000000459 0.000000198 26 6 0.000000893 -0.000000595 0.000000067 27 6 0.000001548 -0.000000680 0.000000269 28 6 0.000002444 -0.000000607 0.000000670 29 6 0.000002686 -0.000000484 0.000000804 30 6 0.000002001 -0.000000391 0.000000586 31 6 0.000003148 -0.000000698 0.000000886 32 1 -0.000001656 -0.000000216 -0.000000755 33 1 -0.000002573 -0.000000645 -0.000001342 34 1 -0.000001921 0.000001423 -0.000000039 35 1 -0.000000208 0.000002655 0.000001262 36 1 0.000000694 -0.000000201 0.000000176 37 1 -0.000000848 -0.000000414 -0.000000560 38 1 0.000000202 -0.000000632 -0.000000229 39 1 0.000001392 -0.000000775 0.000000156 40 1 0.000003358 -0.000000434 0.000001101 41 1 0.000002169 -0.000000301 0.000000705 42 1 0.000000005 -0.000001096 -0.000000549 43 1 -0.000000880 -0.000001386 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= 1.32D-11 DEPred=-6.97D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00328 0.00511 0.00611 0.00994 Eigenvalues --- 0.01169 0.01344 0.01518 0.01618 0.01840 Eigenvalues --- 0.01871 0.01896 0.01941 0.02084 0.02119 Eigenvalues --- 0.02123 0.02164 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02274 Eigenvalues --- 0.02290 0.02376 0.02480 0.02492 0.02501 Eigenvalues --- 0.02655 0.03582 0.04688 0.05314 0.05515 Eigenvalues --- 0.05706 0.06379 0.06484 0.07211 0.07405 Eigenvalues --- 0.07954 0.08351 0.09160 0.11949 0.12764 Eigenvalues --- 0.14469 0.15775 0.15903 0.15964 0.15991 Eigenvalues --- 0.16003 0.16006 0.16015 0.16062 0.16097 Eigenvalues --- 0.16127 0.16561 0.19780 0.21865 0.22147 Eigenvalues --- 0.22934 0.23011 0.23110 0.23659 0.23805 Eigenvalues --- 0.23896 0.24285 0.24529 0.24917 0.25042 Eigenvalues --- 0.25094 0.25668 0.25764 0.25849 0.26288 Eigenvalues --- 0.28469 0.28729 0.32871 0.33919 0.34723 Eigenvalues --- 0.34921 0.35421 0.35528 0.35783 0.35843 Eigenvalues --- 0.35876 0.35920 0.35961 0.36118 0.36307 Eigenvalues --- 0.36346 0.36478 0.36769 0.38350 0.40709 Eigenvalues --- 0.41128 0.41459 0.42228 0.42476 0.42968 Eigenvalues --- 0.43873 0.45415 0.45789 0.46249 0.46678 Eigenvalues --- 0.47051 0.47184 0.47469 0.48458 0.49808 Eigenvalues --- 0.49916 0.52057 0.52254 0.52535 0.53368 Eigenvalues --- 0.54050 0.54964 0.55851 0.56868 0.57732 Eigenvalues --- 0.60475 0.67655 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.37603135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67157295D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00006 -0.00006 -3.08796 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.588891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233549 5.343869 7.762157 2 9 0 -0.194147 7.364198 1.411660 3 9 0 2.990884 10.101071 4.849361 4 8 0 2.755049 5.899291 5.089555 5 1 0 1.811869 5.708083 5.018062 6 7 0 4.878216 6.224149 1.533830 7 7 0 4.822144 8.232181 2.564835 8 7 0 4.703251 7.230547 3.464204 9 7 0 1.900225 7.716738 8.766762 10 7 0 -0.130828 9.169713 15.926174 11 6 0 4.928093 7.576322 1.427606 12 6 0 4.727049 6.045466 2.830636 13 6 0 4.437072 7.514203 4.849665 14 6 0 2.941348 7.292354 5.172519 15 6 0 2.057298 8.057097 4.145944 16 6 0 1.276686 7.346057 3.235629 17 6 0 0.554565 8.056624 2.294463 18 6 0 0.537547 9.448260 2.270519 19 6 0 1.343640 10.155473 3.146266 20 6 0 2.095164 9.442859 4.036698 21 6 0 2.586662 7.821012 6.499981 22 6 0 2.230710 7.104948 7.620888 23 6 0 1.795490 5.502637 9.373627 24 6 0 1.660194 6.848033 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083587 6.438355 12.146920 27 6 0 0.720941 6.909009 13.395062 28 6 0 0.549525 8.281514 13.593651 29 6 0 0.744463 9.176058 12.536871 30 6 0 1.106534 8.695396 11.293642 31 6 0 0.174135 8.771632 14.881315 32 1 0 5.052618 8.090702 0.489244 33 1 0 4.634930 5.108487 3.351425 34 1 0 1.258522 6.267427 3.203586 35 1 0 -0.148529 9.934262 1.583072 36 1 0 2.594664 8.895070 6.619308 37 1 0 1.646908 4.628549 9.985838 38 1 0 1.216542 5.374958 12.012043 39 1 0 0.571414 6.221781 14.214418 40 1 0 0.611105 10.235983 12.695452 41 1 0 1.258873 9.376379 10.469795 42 1 0 4.715255 8.544913 5.033073 43 1 0 5.022922 6.850471 5.482022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936661 4.215241 0.000000 5 H 2.800094 4.446679 4.551580 0.965018 0.000000 6 N 6.823578 5.200337 5.439236 4.154101 4.669977 7 N 6.485008 5.219807 3.473517 4.011167 4.631538 8 N 5.303902 5.311808 3.618117 2.865222 3.618350 9 N 2.598239 7.655599 4.713874 4.189951 4.253851 10 N 9.320866 14.626518 11.545922 11.681450 11.607923 11 C 7.236778 5.126656 4.672852 4.576508 5.108087 12 C 5.570430 5.288735 4.851541 3.002144 3.660183 13 C 4.248350 5.769799 2.963671 2.344075 3.190943 14 C 3.317197 4.896994 2.827681 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623908 2.777720 2.479203 17 C 6.330380 1.348839 4.079573 4.160379 3.809784 18 C 7.062616 2.369879 3.618764 5.045736 4.812672 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670956 4.151623 2.852400 2.983515 23 C 1.677479 8.415283 6.560758 4.408102 4.360438 24 C 2.557224 8.556797 6.030003 4.879617 4.868850 25 C 3.983334 9.784013 7.036721 6.335832 6.300105 26 C 4.663309 10.850603 8.384965 7.272604 7.203076 27 C 6.038813 12.026907 9.400580 8.610376 8.532671 28 C 6.743294 12.239094 9.259246 9.102691 9.041946 29 C 6.300869 11.310798 8.062250 8.381060 8.348575 30 C 4.997427 10.055716 6.859698 7.001892 6.986017 31 C 8.165363 13.547993 10.504360 10.525684 10.457116 32 H 8.269675 5.376542 5.225223 5.589631 6.057188 33 H 5.027584 5.671941 5.465582 2.679631 3.332697 34 H 4.752284 2.554243 4.517353 2.435568 1.977721 35 H 8.057736 2.576178 4.533473 6.083352 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186391 7.624838 5.178450 5.086393 38 H 4.369989 10.877281 8.762902 7.110751 7.027173 39 H 6.720497 12.876405 10.421469 9.388045 9.293846 40 H 7.134599 11.671313 8.200164 9.014048 8.993666 41 H 4.954032 9.392015 5.925733 6.578424 6.594209 42 H 4.883999 6.213771 2.329985 3.293161 4.059247 43 H 3.905057 6.636986 3.885336 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017512 0.000000 10 N 15.521161 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317067 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783928 14.312687 13 C 3.585193 2.425741 1.439032 4.671216 12.095267 14 C 4.258237 3.349729 2.454885 3.765981 11.340363 15 C 4.259157 3.189816 2.854649 4.635997 12.033272 16 C 4.138335 3.715569 3.436122 5.578497 12.897936 17 C 4.757151 4.279737 4.388882 6.619439 13.694243 18 C 5.457015 4.463546 4.867877 6.859754 13.674839 19 C 5.527069 4.017102 4.465788 6.152006 12.902396 20 C 4.936580 3.326942 3.467592 5.038948 12.099144 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838104 1.340349 8.877945 23 C 8.454951 7.935407 6.808966 2.298151 7.752034 24 C 8.845135 7.970457 6.993359 1.333174 6.837658 25 C 10.265078 9.271312 8.354490 2.431122 5.370319 26 C 11.273099 10.440831 9.440290 3.704947 4.818495 27 C 12.587327 11.656091 10.704397 4.843996 3.498975 28 C 12.977273 11.827616 10.998348 5.044029 2.586975 29 C 12.118936 10.814799 10.088127 4.204655 3.500507 30 C 10.751120 9.498020 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378944 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865367 16.319657 33 H 2.146519 3.226644 2.126152 6.603594 14.047431 34 H 3.986496 4.119182 3.586318 5.784566 13.123178 35 H 6.247842 5.344953 5.864171 7.792317 14.363476 36 H 6.181465 4.673311 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657893 3.329748 7.685708 38 H 11.132023 10.507798 9.416257 4.059952 5.615692 39 H 13.392007 12.562770 11.561002 5.803240 3.480454 40 H 12.604954 11.152464 10.535380 4.841801 3.482092 41 H 10.143356 8.746112 8.096087 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938783 43 H 4.000180 3.234102 2.078037 4.614235 11.875198 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248785 3.198105 1.546171 0.000000 15 C 3.982709 3.592251 2.540331 1.555710 0.000000 16 C 4.081023 3.709523 3.552665 2.554511 1.394133 17 C 4.484404 4.662817 4.679438 3.816287 2.384573 18 C 4.846808 5.426294 5.059533 4.341405 2.786072 19 C 4.738578 5.332846 4.409898 3.854326 2.431429 20 C 4.279815 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771618 5.504609 3.565838 2.556293 3.607200 23 C 8.789347 7.190232 5.611647 4.708012 5.824301 24 C 8.969821 7.610228 5.670961 4.773294 5.745909 25 C 10.326080 9.035679 6.991303 6.140951 7.020056 26 C 11.444601 10.011110 8.102668 7.267933 8.220952 27 C 12.702970 11.331448 9.338078 8.525689 9.415420 28 C 12.949202 11.759852 9.599952 8.809922 9.569897 29 C 11.978217 10.948635 8.688513 7.912542 8.566404 30 C 10.639328 9.578765 7.349322 6.542416 7.238851 31 C 14.318910 13.167379 10.972136 10.203257 10.922686 32 H 1.077320 3.125877 4.441230 5.198836 4.727000 33 H 3.142807 1.075935 2.841010 3.309665 3.996217 34 H 4.281713 3.495574 3.790410 2.785511 2.174627 35 H 5.599656 6.360064 6.128218 5.423205 3.867523 36 H 5.842752 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917818 6.518610 5.651501 6.784373 38 H 11.430308 9.852486 8.139278 7.309614 8.353219 39 H 13.576376 12.119855 10.213337 9.408434 10.341683 40 H 12.356154 11.481116 9.143439 8.407705 8.940532 41 H 9.922931 9.026626 6.719710 5.935908 6.509153 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676677 4.973445 4.271091 2.989936 22 C 4.494306 5.664446 6.081476 5.487698 4.281427 23 C 6.429804 7.627405 8.222196 7.786724 6.640630 24 C 6.543782 7.632529 7.996966 7.391716 6.289232 25 C 7.848473 8.849787 9.096222 8.427982 7.404181 26 C 8.959482 9.998478 10.339293 9.741476 8.707814 27 C 10.184004 11.161003 11.412137 10.768709 9.792234 28 C 10.425568 11.301427 11.383091 10.643787 9.750542 29 C 9.494486 10.305150 10.272044 9.460535 8.610953 30 C 8.171979 9.038690 9.072337 8.280566 7.362019 31 C 11.784307 12.612883 12.634163 11.874095 11.033885 32 H 4.728086 4.846902 5.040017 5.007951 4.812411 33 H 4.037070 5.143740 6.065520 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900730 2.686902 37 H 7.286098 8.491298 9.164411 8.798784 7.666210 38 H 8.995238 10.102520 10.580648 10.073306 8.995884 39 H 11.058716 12.060359 12.372066 11.771756 10.783466 40 H 9.913774 10.627011 10.454910 9.577580 8.820742 41 H 7.513699 8.311068 8.231257 7.365340 6.487567 42 H 4.061012 5.004973 5.089301 4.185897 2.943459 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499921 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211353 32 H 6.502510 7.732737 9.810160 9.939752 11.272959 33 H 4.633207 5.290977 6.669684 7.266773 8.715786 34 H 3.878634 4.599907 6.240404 6.583530 7.951007 35 H 6.010249 7.079620 9.171219 8.915220 9.955930 36 H 1.080695 2.083306 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827386 2.704205 2.736322 2.159465 39 H 8.132115 6.856230 5.044679 4.638560 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061455 2.659496 2.142549 42 H 2.684541 3.865650 6.051518 5.869769 7.065005 43 H 2.813104 3.526464 5.232357 5.432894 6.754630 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857841 12.840698 11.518344 33 H 9.578169 10.928670 11.474399 10.772803 9.401825 34 H 8.946677 10.225790 10.607199 9.789515 8.447907 35 H 11.195283 12.224207 12.143841 11.016262 9.869404 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874544 4.204845 5.250211 5.291693 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260352 9.410291 9.523979 8.513079 7.227740 43 H 7.753003 9.007034 9.373243 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894018 4.154534 0.000000 34 H 11.992343 5.008708 3.572832 0.000000 35 H 13.352868 5.625576 7.021158 4.248711 0.000000 36 H 8.610166 6.653287 5.401847 4.511866 5.828267 37 H 6.580265 10.666333 7.292054 6.988254 10.098547 38 H 4.566917 12.444503 9.314650 8.853653 11.463600 39 H 2.665394 14.558656 11.651446 11.032344 13.185285 40 H 2.667071 13.165135 11.392683 10.308448 11.142399 41 H 4.583000 10.754388 8.960126 7.903377 9.014758 42 H 10.847167 4.578920 3.826672 4.525812 6.122842 43 H 10.749339 5.144599 2.779297 4.438684 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313336 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944319 2.472261 42 H 2.671265 7.020152 8.425891 10.337575 8.855270 43 H 3.371978 6.051343 7.701094 9.821706 9.108204 41 42 43 41 H 0.000000 42 H 6.495833 0.000000 43 H 6.739892 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760786584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408870206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2466 2412. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3286 1768. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000160 -0.000000581 2 9 -0.000001801 0.000002711 0.000000624 3 9 0.000000805 -0.000000125 0.000000259 4 8 -0.000001489 0.000000033 -0.000000569 5 1 -0.000001753 0.000000680 -0.000000311 6 7 -0.000002274 -0.000000319 -0.000001266 7 7 -0.000001008 -0.000000579 -0.000000631 8 7 -0.000001157 -0.000000818 -0.000000994 9 7 0.000000664 -0.000000217 0.000000045 10 7 0.000003727 -0.000000765 0.000001048 11 6 -0.000001725 -0.000000357 -0.000000876 12 6 -0.000002358 -0.000000484 -0.000000936 13 6 -0.000000704 -0.000000871 -0.000000576 14 6 -0.000000808 -0.000000060 -0.000000201 15 6 -0.000000501 0.000000719 0.000000159 16 6 -0.000001282 0.000001423 0.000000141 17 6 -0.000001122 0.000002185 0.000000641 18 6 -0.000000280 0.000002002 0.000000940 19 6 0.000000373 0.000001250 0.000000863 20 6 0.000000380 0.000000898 0.000000550 21 6 0.000000078 -0.000000220 -0.000000282 22 6 -0.000000031 -0.000000283 -0.000000075 23 6 -0.000000497 -0.000000393 -0.000000438 24 6 0.000000329 -0.000000395 0.000000125 25 6 0.000001147 -0.000000395 0.000000167 26 6 0.000000901 -0.000000592 0.000000048 27 6 0.000001578 -0.000000595 0.000000286 28 6 0.000002491 -0.000000670 0.000000573 29 6 0.000002633 -0.000000494 0.000000861 30 6 0.000002009 -0.000000458 0.000000552 31 6 0.000003068 -0.000000664 0.000000956 32 1 -0.000001634 -0.000000224 -0.000000783 33 1 -0.000002607 -0.000000659 -0.000001335 34 1 -0.000001954 0.000001418 -0.000000048 35 1 -0.000000234 0.000002676 0.000001252 36 1 0.000000689 -0.000000145 0.000000210 37 1 -0.000000849 -0.000000442 -0.000000515 38 1 0.000000241 -0.000000669 -0.000000258 39 1 0.000001406 -0.000000785 0.000000173 40 1 0.000003345 -0.000000435 0.000001100 41 1 0.000002145 -0.000000287 0.000000689 42 1 0.000000016 -0.000001054 -0.000000551 43 1 -0.000000844 -0.000001382 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 DE= -5.00D-12 DEPred=-8.59D-12 R= 5.82D-01 Trust test= 5.82D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00347 0.00519 0.00613 0.00981 Eigenvalues --- 0.01171 0.01347 0.01517 0.01619 0.01840 Eigenvalues --- 0.01871 0.01884 0.01957 0.02077 0.02119 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02219 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02268 Eigenvalues --- 0.02286 0.02374 0.02480 0.02490 0.02501 Eigenvalues --- 0.02656 0.03580 0.04684 0.05334 0.05512 Eigenvalues --- 0.05720 0.06389 0.06530 0.07229 0.07392 Eigenvalues --- 0.07958 0.08348 0.09152 0.11938 0.12755 Eigenvalues --- 0.14353 0.15775 0.15904 0.15966 0.15990 Eigenvalues --- 0.16003 0.16006 0.16014 0.16063 0.16092 Eigenvalues --- 0.16127 0.16567 0.19816 0.21791 0.22110 Eigenvalues --- 0.22917 0.23011 0.23107 0.23678 0.23808 Eigenvalues --- 0.23899 0.24288 0.24545 0.24907 0.25031 Eigenvalues --- 0.25110 0.25650 0.25783 0.25849 0.26286 Eigenvalues --- 0.28471 0.28741 0.32863 0.33871 0.34710 Eigenvalues --- 0.34923 0.35431 0.35526 0.35783 0.35843 Eigenvalues --- 0.35877 0.35919 0.35960 0.36121 0.36310 Eigenvalues --- 0.36356 0.36475 0.36777 0.38389 0.40704 Eigenvalues --- 0.41111 0.41479 0.42252 0.42488 0.42967 Eigenvalues --- 0.43849 0.45409 0.45819 0.46256 0.46684 Eigenvalues --- 0.47046 0.47179 0.47491 0.48400 0.49801 Eigenvalues --- 0.49944 0.52022 0.52276 0.52542 0.53382 Eigenvalues --- 0.54024 0.54958 0.55884 0.56856 0.57771 Eigenvalues --- 0.60485 0.67639 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.92748949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.35407252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22989 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84920 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31453 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34835 -0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00001 0.00001 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00800 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 -0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 -0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 -0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D79 -3.08796 0.00000 0.00000 0.00007 0.00007 -3.08789 D80 0.05469 0.00000 0.00000 0.00007 0.00007 0.05476 D81 0.06402 0.00000 0.00000 0.00007 0.00007 0.06409 D82 -3.07651 0.00000 0.00000 0.00007 0.00007 -3.07644 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.168004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233519 5.343869 7.762152 2 9 0 -0.194133 7.364231 1.411635 3 9 0 2.990896 10.101070 4.849366 4 8 0 2.755023 5.899292 5.089551 5 1 0 1.811842 5.708092 5.018054 6 7 0 4.878219 6.224132 1.533840 7 7 0 4.822159 8.232164 2.564846 8 7 0 4.703247 7.230531 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130802 9.169707 15.926186 11 6 0 4.928112 7.576304 1.427617 12 6 0 4.727037 6.045450 2.830645 13 6 0 4.437062 7.514189 4.849673 14 6 0 2.941334 7.292352 5.172518 15 6 0 2.057298 8.057106 4.145937 16 6 0 1.276687 7.346074 3.235615 17 6 0 0.554579 8.056649 2.294445 18 6 0 0.537572 9.448284 2.270504 19 6 0 1.343664 10.155489 3.146259 20 6 0 2.095176 9.442867 4.036695 21 6 0 2.586647 7.821012 6.499979 22 6 0 2.230692 7.104948 7.620885 23 6 0 1.795467 5.502638 9.373623 24 6 0 1.660182 6.848035 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083664 6.438360 12.146939 27 6 0 0.721025 6.909012 13.395084 28 6 0 0.549536 8.281510 13.593658 29 6 0 0.744393 9.176050 12.536858 30 6 0 1.106458 8.695390 11.293626 31 6 0 0.174154 8.771627 14.881324 32 1 0 5.052652 8.090684 0.489256 33 1 0 4.634903 5.108472 3.351433 34 1 0 1.258514 6.267444 3.203570 35 1 0 -0.148495 9.934294 1.583053 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646876 4.628552 9.985833 38 1 0 1.216681 5.374969 12.012076 39 1 0 0.571561 6.221788 14.214455 40 1 0 0.610978 10.235970 12.695426 41 1 0 1.258736 9.376369 10.469765 42 1 0 4.715253 8.544897 5.033082 43 1 0 5.022903 6.850453 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439241 4.154102 4.669980 7 N 6.485005 5.219808 3.473523 4.011169 4.631542 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655614 4.713873 4.189951 4.253854 10 N 9.320864 14.626550 11.545925 11.681450 11.607928 11 C 7.236776 5.126658 4.672859 4.576510 5.108091 12 C 5.570423 5.288732 4.851543 3.002142 3.660182 13 C 4.248344 5.769797 2.963672 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330389 1.348839 4.079573 4.160380 3.809786 18 C 7.062624 2.369879 3.618764 5.045737 4.812674 19 C 6.726812 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816583 2.843695 2.389700 2.694598 22 C 1.766739 6.670966 4.151623 2.852399 2.983517 23 C 1.677479 8.415301 6.560757 4.408101 4.360443 24 C 2.557224 8.556816 6.030002 4.879617 4.868854 25 C 3.983333 9.784036 7.036721 6.335832 6.300110 26 C 4.663308 10.850657 8.384960 7.272604 7.203092 27 C 6.038811 12.026961 9.400577 8.610376 8.532686 28 C 6.743293 12.239123 9.259248 9.102690 9.041951 29 C 6.300867 11.310797 8.062257 8.381060 8.348569 30 C 4.997426 10.055709 6.859704 7.001891 6.986009 31 C 8.165362 13.548023 10.504363 10.525684 10.457121 32 H 8.269674 5.376547 5.225231 5.589633 6.057194 33 H 5.027574 5.671935 5.465583 2.679626 3.332693 34 H 4.752293 2.554243 4.517353 2.435569 1.977725 35 H 8.057745 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102513 2.178104 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086399 38 H 4.369986 10.877357 8.762892 7.110750 7.027199 39 H 6.720496 12.876477 10.421464 9.388045 9.293868 40 H 7.134598 11.671291 8.200175 9.014047 8.993653 41 H 4.954031 9.391978 5.925745 6.578423 6.594189 42 H 4.883994 6.213768 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204861 1.344021 6.783923 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636004 12.033284 16 C 4.138336 3.715570 3.436121 5.578508 12.897955 17 C 4.757153 4.279739 4.388881 6.619451 13.694269 18 C 5.457019 4.463550 4.867877 6.859765 13.674866 19 C 5.527073 4.017107 4.465790 6.152014 12.902416 20 C 4.936585 3.326948 3.467593 5.038953 12.099157 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752031 24 C 8.845131 7.970454 6.993352 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273084 10.440814 9.440267 3.704945 4.818495 27 C 12.587313 11.656075 10.704376 4.843995 3.498975 28 C 12.977269 11.827613 10.998341 5.044029 2.586975 29 C 12.118942 10.814811 10.088134 4.204658 3.500507 30 C 10.751127 9.498032 8.739703 2.823625 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047419 34 H 3.986495 4.119182 3.586316 5.784576 13.123196 35 H 6.247846 5.344957 5.864171 7.792330 14.363508 36 H 6.181468 4.673315 4.143846 2.546030 9.701626 37 H 9.188234 8.839655 7.657886 3.329748 7.685702 38 H 11.131997 10.507768 9.416220 4.059948 5.615693 39 H 13.391987 12.562746 11.560973 5.803238 3.480454 40 H 12.604967 11.152486 10.535399 4.841804 3.482092 41 H 10.143372 8.746138 8.096112 2.462943 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540330 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789344 7.190223 5.611638 4.708012 5.824308 24 C 8.969819 7.610221 5.670953 4.773294 5.745916 25 C 10.326077 9.035671 6.991294 6.140951 7.020064 26 C 11.444587 10.011088 8.102641 7.267929 8.220969 27 C 12.702957 11.331428 9.338053 8.525686 9.415438 28 C 12.949200 11.759844 9.599943 8.809922 9.569907 29 C 11.978227 10.948639 8.688521 7.912545 8.566406 30 C 10.639339 9.578770 7.349333 6.542419 7.238851 31 C 14.318909 13.167371 10.972127 10.203257 10.922697 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281714 3.495570 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917810 6.518603 5.651501 6.784380 38 H 11.430283 9.852452 8.139234 7.309606 8.353241 39 H 13.576357 12.119827 10.213302 9.408430 10.341705 40 H 12.356172 11.481129 9.143460 8.407710 8.940529 41 H 9.922952 9.026643 6.719740 5.935915 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676681 4.973448 4.271092 2.989937 22 C 4.494314 5.664454 6.081484 5.487703 4.281430 23 C 6.429816 7.627420 8.222209 7.786733 6.640635 24 C 6.543795 7.632544 7.996981 7.391726 6.289239 25 C 7.848488 8.849806 9.096240 8.427995 7.404189 26 C 8.959514 9.998521 10.339334 9.741503 8.707829 27 C 10.184036 11.161046 11.412179 10.768737 9.792250 28 C 10.425586 11.301451 11.383115 10.643804 9.750553 29 C 9.494487 10.305150 10.272045 9.460538 8.610957 30 C 8.171975 9.038685 9.072332 8.280564 7.362020 31 C 11.784325 12.612908 12.634188 11.874114 11.033897 32 H 4.728091 4.846909 5.040027 5.007961 4.812420 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854822 4.842492 3.900731 2.686903 37 H 7.286111 8.491314 9.164425 8.798792 7.666215 38 H 8.995283 10.102580 10.580704 10.073341 8.995902 39 H 11.058759 12.060416 12.372122 11.771793 10.783485 40 H 9.913763 10.626995 10.454895 9.577573 8.820742 41 H 7.513677 8.311038 8.231228 7.365322 6.487560 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551355 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394739 6.315426 5.204149 4.250720 2.783344 29 C 6.455536 5.537630 4.960319 3.745616 2.413877 30 C 5.092598 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606793 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290970 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583543 7.951022 35 H 6.010252 7.079628 9.171235 8.915237 9.955952 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933653 38 H 6.184104 4.827381 2.704205 2.736320 2.159465 39 H 8.132111 6.856228 5.044678 4.638559 3.393253 40 H 6.936776 6.178814 5.902696 4.610800 3.394530 41 H 4.465611 3.770964 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064996 43 H 2.813101 3.526456 5.232343 5.432879 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425160 13.664543 13.857843 12.840710 11.518356 33 H 9.578144 10.928647 11.474387 10.772804 9.401827 34 H 8.946710 10.225823 10.607216 9.789513 8.447902 35 H 11.195332 12.224258 12.143869 11.016262 9.869398 36 H 6.234840 7.305209 7.293870 6.206435 4.909569 37 H 2.874542 4.204841 5.250205 5.291686 4.305989 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260321 9.410263 9.523971 8.513092 7.227756 43 H 7.752960 9.006995 9.373227 8.572316 7.246857 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992360 5.008711 3.572825 0.000000 35 H 13.352899 5.625586 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828269 37 H 6.580260 10.666332 7.292044 6.988267 10.098563 38 H 4.566918 12.444482 9.314612 8.853701 11.463667 39 H 2.665394 14.558641 11.651415 11.032387 13.185352 40 H 2.667071 13.165155 11.392692 10.308435 11.142381 41 H 4.583000 10.754410 8.960139 7.903353 9.014722 42 H 10.847159 4.578919 3.826672 4.525809 6.122839 43 H 10.749323 5.144598 2.779299 4.438684 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585733 2.201787 0.000000 39 H 8.302145 4.644992 2.446172 0.000000 40 H 6.530867 6.313329 4.946026 4.292162 0.000000 41 H 4.103944 4.788174 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425841 10.337534 8.855298 43 H 3.371977 6.051332 7.701027 9.821652 9.108229 41 42 43 41 H 0.000000 42 H 6.495873 0.000000 43 H 6.739931 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757124594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405208270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000067 0.000037 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2122 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2791 94. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001085 -0.000000248 -0.000000546 2 9 -0.000001812 0.000002720 0.000000660 3 9 0.000000918 0.000000012 0.000000380 4 8 -0.000001569 0.000000091 -0.000000598 5 1 -0.000001723 0.000000647 -0.000000330 6 7 -0.000002463 -0.000000359 -0.000001159 7 7 -0.000000939 -0.000000551 -0.000000639 8 7 -0.000001276 -0.000000690 -0.000000878 9 7 0.000000635 -0.000000286 0.000000116 10 7 0.000003689 -0.000000761 0.000001058 11 6 -0.000001672 -0.000000400 -0.000000810 12 6 -0.000002154 -0.000000565 -0.000001162 13 6 -0.000000668 -0.000000872 -0.000000720 14 6 -0.000000697 -0.000000041 -0.000000335 15 6 -0.000000535 0.000000655 0.000000188 16 6 -0.000001243 0.000001399 0.000000233 17 6 -0.000001121 0.000002051 0.000000602 18 6 -0.000000314 0.000002048 0.000000915 19 6 0.000000377 0.000001524 0.000000822 20 6 0.000000231 0.000000639 0.000000467 21 6 0.000000011 -0.000000118 -0.000000072 22 6 -0.000000103 -0.000000232 -0.000000115 23 6 -0.000000480 -0.000000380 -0.000000417 24 6 0.000000454 -0.000000349 -0.000000032 25 6 0.000001093 -0.000000452 0.000000191 26 6 0.000000889 -0.000000595 0.000000074 27 6 0.000001544 -0.000000667 0.000000268 28 6 0.000002447 -0.000000611 0.000000667 29 6 0.000002688 -0.000000493 0.000000815 30 6 0.000002003 -0.000000391 0.000000585 31 6 0.000003146 -0.000000699 0.000000887 32 1 -0.000001656 -0.000000217 -0.000000756 33 1 -0.000002575 -0.000000648 -0.000001343 34 1 -0.000001925 0.000001423 -0.000000042 35 1 -0.000000210 0.000002658 0.000001263 36 1 0.000000692 -0.000000199 0.000000179 37 1 -0.000000849 -0.000000416 -0.000000562 38 1 0.000000198 -0.000000634 -0.000000229 39 1 0.000001391 -0.000000777 0.000000156 40 1 0.000003360 -0.000000432 0.000001101 41 1 0.000002172 -0.000000300 0.000000706 42 1 0.000000007 -0.000001093 -0.000000549 43 1 -0.000000876 -0.000001388 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000022 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= 3.37D-11 DEPred=-1.17D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00099 0.00326 0.00509 0.00612 0.00990 Eigenvalues --- 0.01169 0.01343 0.01517 0.01618 0.01840 Eigenvalues --- 0.01872 0.01896 0.01944 0.02087 0.02119 Eigenvalues --- 0.02123 0.02163 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02253 0.02257 0.02279 Eigenvalues --- 0.02294 0.02383 0.02480 0.02494 0.02501 Eigenvalues --- 0.02659 0.03583 0.04692 0.05310 0.05517 Eigenvalues --- 0.05700 0.06385 0.06488 0.07219 0.07409 Eigenvalues --- 0.07955 0.08351 0.09158 0.11955 0.12767 Eigenvalues --- 0.14442 0.15777 0.15901 0.15964 0.15991 Eigenvalues --- 0.16003 0.16005 0.16014 0.16062 0.16098 Eigenvalues --- 0.16128 0.16571 0.19780 0.21848 0.22142 Eigenvalues --- 0.22929 0.23009 0.23108 0.23659 0.23807 Eigenvalues --- 0.23893 0.24288 0.24545 0.24919 0.25041 Eigenvalues --- 0.25098 0.25672 0.25812 0.25850 0.26309 Eigenvalues --- 0.28484 0.28765 0.32880 0.33921 0.34729 Eigenvalues --- 0.34920 0.35420 0.35529 0.35783 0.35843 Eigenvalues --- 0.35877 0.35920 0.35960 0.36123 0.36313 Eigenvalues --- 0.36354 0.36474 0.36763 0.38322 0.40722 Eigenvalues --- 0.41122 0.41445 0.42242 0.42502 0.42968 Eigenvalues --- 0.43873 0.45421 0.45785 0.46250 0.46680 Eigenvalues --- 0.47056 0.47160 0.47481 0.48312 0.49811 Eigenvalues --- 0.49946 0.52063 0.52254 0.52538 0.53404 Eigenvalues --- 0.54004 0.54965 0.55817 0.56884 0.57737 Eigenvalues --- 0.60480 0.67559 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.11361793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49702 0.50298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 0.00000 -0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 -0.00000 0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 -0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 -0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 -0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 -0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 -0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.866871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233534 5.343869 7.762154 2 9 0 -0.194140 7.364215 1.411646 3 9 0 2.990889 10.101070 4.849363 4 8 0 2.755035 5.899292 5.089552 5 1 0 1.811854 5.708087 5.018059 6 7 0 4.878220 6.224141 1.533836 7 7 0 4.822153 8.232172 2.564842 8 7 0 4.703249 7.230539 3.464210 9 7 0 1.900218 7.716739 8.766761 10 7 0 -0.130813 9.169710 15.926181 11 6 0 4.928106 7.576313 1.427613 12 6 0 4.727043 6.045458 2.830641 13 6 0 4.437066 7.514196 4.849670 14 6 0 2.941339 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346065 3.235621 17 6 0 0.554571 8.056636 2.294453 18 6 0 0.537558 9.448272 2.270511 19 6 0 1.343651 10.155481 3.146262 20 6 0 2.095169 9.442863 4.036696 21 6 0 2.586653 7.821012 6.499980 22 6 0 2.230700 7.104948 7.620886 23 6 0 1.795479 5.502638 9.373625 24 6 0 1.660188 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083625 6.438357 12.146929 27 6 0 0.720983 6.909010 13.395073 28 6 0 0.549531 8.281512 13.593655 29 6 0 0.744429 9.176054 12.536865 30 6 0 1.106496 8.695393 11.293634 31 6 0 0.174146 8.771629 14.881320 32 1 0 5.052640 8.090693 0.489251 33 1 0 4.634915 5.108480 3.351429 34 1 0 1.258517 6.267435 3.203577 35 1 0 -0.148513 9.934279 1.583062 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646893 4.628550 9.985835 38 1 0 1.216611 5.374963 12.012059 39 1 0 0.571488 6.221784 14.214436 40 1 0 0.611043 10.235977 12.695439 41 1 0 1.258805 9.376374 10.469780 42 1 0 4.715253 8.544905 5.033078 43 1 0 5.022911 6.850462 5.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092557 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631542 8 N 5.303899 5.311808 3.618118 2.865222 3.618352 9 N 2.598239 7.655607 4.713874 4.189951 4.253852 10 N 9.320865 14.626535 11.545923 11.681450 11.607925 11 C 7.236777 5.126660 4.672856 4.576510 5.108091 12 C 5.570425 5.288734 4.851542 3.002143 3.660183 13 C 4.248346 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330386 1.348839 4.079573 4.160379 3.809786 18 C 7.062620 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843696 2.389700 2.694597 22 C 1.766739 6.670962 4.151623 2.852400 2.983515 23 C 1.677479 8.415293 6.560757 4.408101 4.360440 24 C 2.557224 8.556808 6.030003 4.879617 4.868851 25 C 3.983333 9.784026 7.036721 6.335832 6.300107 26 C 4.663308 10.850631 8.384962 7.272604 7.203083 27 C 6.038812 12.026936 9.400579 8.610376 8.532677 28 C 6.743294 12.239110 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348571 30 C 4.997427 10.055714 6.859701 7.001892 6.986012 31 C 8.165362 13.548010 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225228 5.589633 6.057194 33 H 5.027577 5.671937 5.465582 2.679628 3.332695 34 H 4.752290 2.554243 4.517353 2.435569 1.977725 35 H 8.057741 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186402 7.624837 5.178450 5.086395 38 H 4.369987 10.877321 8.762897 7.110750 7.027185 39 H 6.720497 12.876443 10.421466 9.388045 9.293856 40 H 7.134599 11.671304 8.200170 9.014048 8.993659 41 H 4.954032 9.391998 5.925739 6.578423 6.594199 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905050 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506638 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033279 16 C 4.138338 3.715571 3.436122 5.578503 12.897947 17 C 4.757154 4.279740 4.388883 6.619445 13.694257 18 C 5.457019 4.463551 4.867878 6.859760 13.674854 19 C 5.527073 4.017107 4.465790 6.152010 12.902407 20 C 4.936584 3.326946 3.467593 5.038950 12.099151 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454948 7.935404 6.808961 2.298151 7.752033 24 C 8.845133 7.970456 6.993355 1.333174 6.837658 25 C 10.265076 9.271310 8.354485 2.431122 5.370319 26 C 11.273091 10.440822 9.440278 3.704946 4.818495 27 C 12.587319 11.656083 10.704385 4.843996 3.498975 28 C 12.977271 11.827614 10.998344 5.044029 2.586975 29 C 12.118939 10.814804 10.088130 4.204657 3.500507 30 C 10.751123 9.498026 8.739698 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603589 14.047424 34 H 3.986498 4.119184 3.586317 5.784572 13.123188 35 H 6.247847 5.344958 5.864172 7.792323 14.363493 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132010 10.507783 9.416238 4.059950 5.615693 39 H 13.391997 12.562757 11.560986 5.803239 3.480454 40 H 12.604960 11.152475 10.535389 4.841802 3.482092 41 H 10.143364 8.746125 8.096099 2.462940 5.634364 42 H 4.202048 2.490265 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614229 11.875188 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662816 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565834 2.556293 3.607203 23 C 8.789345 7.190227 5.611641 4.708012 5.824305 24 C 8.969820 7.610224 5.670956 4.773294 5.745913 25 C 10.326078 9.035674 6.991297 6.140951 7.020060 26 C 11.444594 10.011098 8.102653 7.267931 8.220961 27 C 12.702963 11.331437 9.338064 8.525687 9.415430 28 C 12.949201 11.759847 9.599947 8.809922 9.569903 29 C 11.978222 10.948636 8.688516 7.912544 8.566406 30 C 10.639334 9.578766 7.349326 6.542418 7.238852 31 C 14.318909 13.167375 10.972130 10.203257 10.922692 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518605 5.651500 6.784377 38 H 11.430295 9.852468 8.139255 7.309609 8.353230 39 H 13.576367 12.119840 10.213319 9.408432 10.341694 40 H 12.356163 11.481122 9.143448 8.407708 8.940531 41 H 9.922942 9.026634 6.719724 5.935912 6.509149 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664451 6.081480 5.487701 4.281429 23 C 6.429811 7.627413 8.222203 7.786729 6.640633 24 C 6.543790 7.632537 7.996974 7.391721 6.289236 25 C 7.848481 8.849797 9.096232 8.427989 7.404186 26 C 8.959499 9.998500 10.339314 9.741490 8.707822 27 C 10.184021 11.161026 11.412159 10.768723 9.792243 28 C 10.425578 11.301440 11.383104 10.643796 9.750548 29 C 9.494488 10.305151 10.272045 9.460537 8.610956 30 C 8.171978 9.038688 9.072335 8.280565 7.362020 31 C 11.784317 12.612896 12.634176 11.874105 11.033891 32 H 4.728091 4.846910 5.040027 5.007960 4.812418 33 H 4.037066 5.143737 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286106 8.491307 9.164418 8.798788 7.666213 38 H 8.995261 10.102551 10.580677 10.073323 8.995893 39 H 11.058739 12.060388 12.372094 11.771775 10.783476 40 H 9.913770 10.627005 10.454903 9.577577 8.820742 41 H 7.513689 8.311054 8.231243 7.365332 6.487564 42 H 4.061011 5.004972 5.089300 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960321 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669677 7.266766 8.715779 34 H 3.878636 4.599911 6.240411 6.583538 7.951016 35 H 6.010250 7.079624 9.171227 8.915229 9.955941 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184108 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936773 6.178812 5.902698 4.610800 3.394531 41 H 4.465607 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865647 6.051513 5.869764 7.064999 43 H 2.813102 3.526459 5.232348 5.432885 6.754621 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425166 13.664548 13.857842 12.840704 11.518351 33 H 9.578155 10.928657 11.474392 10.772802 9.401824 34 H 8.946695 10.225808 10.607209 9.789515 8.447905 35 H 11.195308 12.224233 12.143856 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206432 4.909565 37 H 2.874543 4.204843 5.250208 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260335 9.410276 9.523974 8.513084 7.227747 43 H 7.752980 9.007013 9.373233 8.572310 7.246850 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992353 5.008713 3.572828 0.000000 35 H 13.352884 5.625587 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292047 6.988262 10.098556 38 H 4.566917 12.444493 9.314629 8.853678 11.463634 39 H 2.665394 14.558649 11.651429 11.032367 13.185318 40 H 2.667071 13.165146 11.392686 10.308443 11.142391 41 H 4.583000 10.754399 8.960131 7.903366 9.014741 42 H 10.847162 4.578919 3.826672 4.525811 6.122841 43 H 10.749329 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201785 0.000000 39 H 8.302148 4.644993 2.446172 0.000000 40 H 6.530861 6.313333 4.946026 4.292162 0.000000 41 H 4.103937 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425865 10.337553 8.855283 43 H 3.371978 6.051336 7.701059 9.821677 9.108215 41 42 43 41 H 0.000000 42 H 6.495852 0.000000 43 H 6.739910 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758364504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406448180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000253 -0.000000559 2 9 -0.000001809 0.000002723 0.000000663 3 9 0.000000868 -0.000000021 0.000000329 4 8 -0.000001575 0.000000072 -0.000000583 5 1 -0.000001702 0.000000663 -0.000000339 6 7 -0.000002463 -0.000000368 -0.000001141 7 7 -0.000000929 -0.000000561 -0.000000663 8 7 -0.000001269 -0.000000714 -0.000000852 9 7 0.000000641 -0.000000294 0.000000126 10 7 0.000003694 -0.000000759 0.000001072 11 6 -0.000001674 -0.000000355 -0.000000840 12 6 -0.000002162 -0.000000584 -0.000001154 13 6 -0.000000670 -0.000000878 -0.000000707 14 6 -0.000000705 -0.000000072 -0.000000306 15 6 -0.000000562 0.000000748 0.000000137 16 6 -0.000001268 0.000001403 0.000000207 17 6 -0.000001123 0.000002047 0.000000602 18 6 -0.000000294 0.000002079 0.000000932 19 6 0.000000419 0.000001385 0.000000878 20 6 0.000000254 0.000000734 0.000000470 21 6 0.000000014 -0.000000152 -0.000000061 22 6 -0.000000075 -0.000000199 -0.000000146 23 6 -0.000000511 -0.000000351 -0.000000372 24 6 0.000000420 -0.000000367 -0.000000023 25 6 0.000001110 -0.000000465 0.000000204 26 6 0.000000907 -0.000000586 0.000000045 27 6 0.000001571 -0.000000692 0.000000271 28 6 0.000002452 -0.000000612 0.000000642 29 6 0.000002666 -0.000000471 0.000000790 30 6 0.000001994 -0.000000411 0.000000586 31 6 0.000003128 -0.000000683 0.000000913 32 1 -0.000001651 -0.000000216 -0.000000760 33 1 -0.000002574 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000038 35 1 -0.000000212 0.000002658 0.000001254 36 1 0.000000698 -0.000000193 0.000000177 37 1 -0.000000846 -0.000000417 -0.000000549 38 1 0.000000221 -0.000000637 -0.000000234 39 1 0.000001401 -0.000000775 0.000000165 40 1 0.000003348 -0.000000438 0.000001101 41 1 0.000002155 -0.000000300 0.000000700 42 1 0.000000004 -0.000001091 -0.000000550 43 1 -0.000000881 -0.000001381 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000006 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= -5.09D-11 DEPred=-8.87D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00096 0.00345 0.00521 0.00615 0.00979 Eigenvalues --- 0.01171 0.01347 0.01517 0.01619 0.01840 Eigenvalues --- 0.01874 0.01885 0.01956 0.02080 0.02119 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02231 0.02253 0.02256 0.02272 Eigenvalues --- 0.02287 0.02379 0.02481 0.02491 0.02502 Eigenvalues --- 0.02661 0.03582 0.04687 0.05330 0.05510 Eigenvalues --- 0.05719 0.06395 0.06529 0.07239 0.07392 Eigenvalues --- 0.07958 0.08348 0.09152 0.11923 0.12755 Eigenvalues --- 0.14334 0.15775 0.15908 0.15965 0.15988 Eigenvalues --- 0.16003 0.16005 0.16015 0.16062 0.16095 Eigenvalues --- 0.16129 0.16578 0.19824 0.21769 0.22109 Eigenvalues --- 0.22921 0.23011 0.23104 0.23677 0.23814 Eigenvalues --- 0.23898 0.24292 0.24558 0.24913 0.25032 Eigenvalues --- 0.25105 0.25667 0.25828 0.25851 0.26310 Eigenvalues --- 0.28481 0.28778 0.32874 0.33864 0.34714 Eigenvalues --- 0.34922 0.35436 0.35526 0.35784 0.35843 Eigenvalues --- 0.35877 0.35919 0.35960 0.36126 0.36315 Eigenvalues --- 0.36366 0.36473 0.36771 0.38381 0.40721 Eigenvalues --- 0.41126 0.41485 0.42253 0.42514 0.42968 Eigenvalues --- 0.43861 0.45414 0.45803 0.46253 0.46682 Eigenvalues --- 0.47049 0.47152 0.47491 0.48257 0.49817 Eigenvalues --- 0.49984 0.52041 0.52277 0.52544 0.53415 Eigenvalues --- 0.53990 0.54955 0.55888 0.56891 0.57771 Eigenvalues --- 0.60492 0.67524 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.52285197D-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= 9.62197553D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 -0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 -0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08793 0.00000 0.00000 0.00002 0.00002 -3.08791 D80 0.05473 0.00000 0.00000 0.00002 0.00002 0.05475 D81 0.06405 0.00000 0.00000 0.00002 0.00002 0.06408 D82 -3.07648 0.00000 0.00000 0.00002 0.00002 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.065799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101070 4.849365 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878219 6.224135 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928109 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346071 3.235618 17 6 0 0.554576 8.056644 2.294449 18 6 0 0.537567 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744406 9.176051 12.536861 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090687 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267441 3.203573 35 1 0 -0.148502 9.934289 1.583057 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216655 5.374966 12.012070 39 1 0 0.571533 6.221787 14.214448 40 1 0 0.611002 10.235972 12.695431 41 1 0 1.258762 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189951 4.253853 10 N 9.320864 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850647 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001892 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376549 5.225230 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897952 17 C 4.757154 4.279740 4.388882 6.619449 13.694263 18 C 5.457019 4.463550 4.867877 6.859763 13.674861 19 C 5.527073 4.017107 4.465789 6.152013 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586975 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986496 4.119183 3.586316 5.784574 13.123193 35 H 6.247846 5.344958 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562750 11.560978 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190225 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102646 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198839 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651501 6.784379 38 H 11.430287 9.852459 8.139242 7.309607 8.353237 39 H 13.576361 12.119832 10.213309 9.408431 10.341701 40 H 12.356169 11.481126 9.143456 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222206 7.786731 6.640634 24 C 6.543793 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427993 7.404188 26 C 8.959508 9.998513 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728091 4.846910 5.040027 5.007961 4.812419 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995274 10.102569 10.580693 10.073334 8.995898 39 H 11.058751 12.060405 12.372111 11.771786 10.783481 40 H 9.913765 10.626998 10.454897 9.577574 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425162 13.664545 13.857842 12.840708 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401826 34 H 8.946704 10.225817 10.607212 9.789513 8.447903 35 H 11.195322 12.224248 12.143863 11.016261 9.869399 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227753 43 H 7.752968 9.007002 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008712 3.572826 0.000000 35 H 13.352893 5.625586 7.021156 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292045 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853692 11.463654 39 H 2.665394 14.558644 11.651421 11.032379 13.185338 40 H 2.667071 13.165151 11.392690 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425850 10.337542 8.855293 43 H 3.371978 6.051333 7.701040 9.821662 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757820196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405903869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3285 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000260 -0.000000564 2 9 -0.000001797 0.000002734 0.000000684 3 9 0.000000954 0.000000038 0.000000403 4 8 -0.000001549 0.000000094 -0.000000583 5 1 -0.000001735 0.000000648 -0.000000337 6 7 -0.000002467 -0.000000351 -0.000001160 7 7 -0.000000935 -0.000000581 -0.000000639 8 7 -0.000001272 -0.000000689 -0.000000859 9 7 0.000000638 -0.000000247 0.000000103 10 7 0.000003702 -0.000000775 0.000001026 11 6 -0.000001672 -0.000000381 -0.000000837 12 6 -0.000002152 -0.000000561 -0.000001153 13 6 -0.000000677 -0.000000896 -0.000000738 14 6 -0.000000666 -0.000000029 -0.000000372 15 6 -0.000000561 0.000000653 0.000000165 16 6 -0.000001270 0.000001400 0.000000209 17 6 -0.000001103 0.000002136 0.000000599 18 6 -0.000000247 0.000002142 0.000000991 19 6 0.000000332 0.000001221 0.000000784 20 6 0.000000146 0.000000762 0.000000381 21 6 0.000000019 -0.000000140 -0.000000100 22 6 -0.000000104 -0.000000242 -0.000000078 23 6 -0.000000505 -0.000000379 -0.000000377 24 6 0.000000431 -0.000000387 -0.000000026 25 6 0.000001100 -0.000000449 0.000000216 26 6 0.000000895 -0.000000595 0.000000058 27 6 0.000001557 -0.000000731 0.000000263 28 6 0.000002459 -0.000000640 0.000000619 29 6 0.000002691 -0.000000445 0.000000761 30 6 0.000002011 -0.000000402 0.000000565 31 6 0.000003101 -0.000000638 0.000001033 32 1 -0.000001653 -0.000000216 -0.000000757 33 1 -0.000002573 -0.000000652 -0.000001338 34 1 -0.000001919 0.000001426 -0.000000036 35 1 -0.000000192 0.000002635 0.000001284 36 1 0.000000694 -0.000000165 0.000000182 37 1 -0.000000847 -0.000000426 -0.000000543 38 1 0.000000205 -0.000000641 -0.000000236 39 1 0.000001385 -0.000000774 0.000000166 40 1 0.000003359 -0.000000423 0.000001113 41 1 0.000002170 -0.000000301 0.000000708 42 1 0.000000005 -0.000001086 -0.000000543 43 1 -0.000000876 -0.000001387 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001151 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 0.000000026 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= 3.27D-11 DEPred=-1.07D-12 R=-3.07D+01 Trust test=-3.07D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00095 0.00325 0.00511 0.00613 0.00987 Eigenvalues --- 0.01171 0.01344 0.01520 0.01619 0.01840 Eigenvalues --- 0.01874 0.01904 0.01946 0.02088 0.02119 Eigenvalues --- 0.02123 0.02163 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02232 0.02254 0.02258 0.02282 Eigenvalues --- 0.02303 0.02388 0.02479 0.02495 0.02502 Eigenvalues --- 0.02663 0.03585 0.04697 0.05317 0.05523 Eigenvalues --- 0.05716 0.06393 0.06501 0.07235 0.07400 Eigenvalues --- 0.07957 0.08351 0.09156 0.11977 0.12768 Eigenvalues --- 0.14410 0.15780 0.15898 0.15964 0.15990 Eigenvalues --- 0.16003 0.16006 0.16016 0.16061 0.16094 Eigenvalues --- 0.16129 0.16584 0.19792 0.21815 0.22131 Eigenvalues --- 0.22928 0.23008 0.23106 0.23663 0.23803 Eigenvalues --- 0.23914 0.24289 0.24564 0.24918 0.25037 Eigenvalues --- 0.25099 0.25670 0.25851 0.25856 0.26323 Eigenvalues --- 0.28497 0.28801 0.32887 0.33927 0.34728 Eigenvalues --- 0.34922 0.35408 0.35532 0.35781 0.35840 Eigenvalues --- 0.35877 0.35921 0.35959 0.36131 0.36317 Eigenvalues --- 0.36366 0.36473 0.36767 0.38422 0.40738 Eigenvalues --- 0.41179 0.41531 0.42223 0.42529 0.42968 Eigenvalues --- 0.43832 0.45389 0.45867 0.46271 0.46667 Eigenvalues --- 0.47047 0.47149 0.47504 0.48200 0.49776 Eigenvalues --- 0.49965 0.52065 0.52257 0.52539 0.53449 Eigenvalues --- 0.53951 0.54963 0.55711 0.56872 0.57735 Eigenvalues --- 0.60495 0.67549 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.05315338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52914850D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85622 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 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2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13758 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 -0.00000 0.00000 0.00001 0.00001 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11481 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00007 -0.00007 -3.08798 D80 0.05475 -0.00000 0.00000 -0.00007 -0.00007 0.05468 D81 0.06408 -0.00000 0.00000 -0.00007 -0.00007 0.06400 D82 -3.07645 -0.00000 0.00000 -0.00007 -0.00007 -3.07653 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.153431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233556 5.343868 7.762159 2 9 0 -0.194152 7.364190 1.411667 3 9 0 2.990883 10.101071 4.849359 4 8 0 2.755056 5.899291 5.089556 5 1 0 1.811876 5.708080 5.018064 6 7 0 4.878215 6.224154 1.533826 7 7 0 4.822140 8.232185 2.564832 8 7 0 4.703252 7.230550 3.464202 9 7 0 1.900227 7.716737 8.766762 10 7 0 -0.130834 9.169715 15.926172 11 6 0 4.928087 7.576327 1.427602 12 6 0 4.727052 6.045470 2.830633 13 6 0 4.437076 7.514206 4.849663 14 6 0 2.941352 7.292354 5.172520 15 6 0 2.057299 8.057095 4.145946 16 6 0 1.276686 7.346053 3.235633 17 6 0 0.554562 8.056618 2.294468 18 6 0 0.537541 9.448254 2.270524 19 6 0 1.343634 10.155469 3.146269 20 6 0 2.095162 9.442857 4.036699 21 6 0 2.586666 7.821012 6.499982 22 6 0 2.230714 7.104948 7.620888 23 6 0 1.795495 5.502637 9.373628 24 6 0 1.660196 6.848033 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083569 6.438354 12.146915 27 6 0 0.720921 6.909008 13.395057 28 6 0 0.549522 8.281515 13.593650 29 6 0 0.744479 9.176060 12.536874 30 6 0 1.106551 8.695398 11.293645 31 6 0 0.174130 8.771634 14.881313 32 1 0 5.052608 8.090708 0.489240 33 1 0 4.634938 5.108491 3.351422 34 1 0 1.258524 6.267423 3.203591 35 1 0 -0.148537 9.934255 1.583078 36 1 0 2.594668 8.895070 6.619308 37 1 0 1.646913 4.628549 9.985839 38 1 0 1.216509 5.374955 12.012036 39 1 0 0.571379 6.221779 14.214409 40 1 0 0.611134 10.235987 12.695457 41 1 0 1.258905 9.376382 10.469801 42 1 0 4.715257 8.544916 5.033071 43 1 0 5.022927 6.850475 5.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092546 0.000000 3 F 5.629292 5.427033 0.000000 4 O 2.779076 4.936661 4.215242 0.000000 5 H 2.800093 4.446678 4.551580 0.965018 0.000000 6 N 6.823580 5.200337 5.439234 4.154100 4.669976 7 N 6.485009 5.219807 3.473514 4.011167 4.631537 8 N 5.303905 5.311809 3.618116 2.865222 3.618350 9 N 2.598239 7.655594 4.713875 4.189951 4.253851 10 N 9.320866 14.626509 11.545922 11.681450 11.607922 11 C 7.236780 5.126655 4.672849 4.576507 5.108085 12 C 5.570433 5.288736 4.851540 3.002144 3.660183 13 C 4.248352 5.769799 2.963671 2.344075 3.190943 14 C 3.317198 4.896994 2.827681 1.407911 1.951792 15 C 4.524341 3.609075 2.354614 2.456295 2.517676 16 C 5.041208 2.343191 3.623908 2.777720 2.479202 17 C 6.330377 1.348838 4.079573 4.160378 3.809783 18 C 7.062613 2.369879 3.618764 5.045736 4.812672 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802503 5.816578 2.843697 2.389700 2.694598 22 C 1.766739 6.670952 4.151624 2.852400 2.983514 23 C 1.677480 8.415277 6.560759 4.408102 4.360437 24 C 2.557224 8.556791 6.030004 4.879617 4.868849 25 C 3.983334 9.784006 7.036722 6.335833 6.300105 26 C 4.663309 10.850589 8.384966 7.272605 7.203072 27 C 6.038813 12.026893 9.400581 8.610376 8.532668 28 C 6.743295 12.239086 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348576 30 C 4.997428 10.055716 6.859697 7.001893 6.986019 31 C 8.165364 13.547984 10.504360 10.525685 10.457115 32 H 8.269675 5.376540 5.225219 5.589630 6.057186 33 H 5.027588 5.671943 5.465583 2.679633 3.332699 34 H 4.752282 2.554243 4.517353 2.435568 1.977720 35 H 8.057733 2.576178 4.533473 6.083352 5.788169 36 H 3.748005 6.102510 2.178105 3.367574 3.651527 37 H 2.408440 9.186385 7.624839 5.178451 5.086392 38 H 4.369989 10.877262 8.762905 7.110751 7.027167 39 H 6.720498 12.876387 10.421471 9.388045 9.293841 40 H 7.134600 11.671316 8.200162 9.014048 8.993669 41 H 4.954032 9.392022 5.925731 6.578424 6.594213 42 H 4.884002 6.213773 2.329986 3.293161 4.059246 43 H 3.905060 6.636986 3.885336 2.490385 3.439646 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875114 6.017514 0.000000 10 N 15.521163 14.280627 13.506645 7.582447 0.000000 11 C 1.357255 1.317067 2.077943 7.940460 15.438267 12 C 1.317758 2.204862 1.344021 6.783930 14.312691 13 C 3.585193 2.425741 1.439032 4.671218 12.095270 14 C 4.258236 3.349728 2.454885 3.765982 11.340364 15 C 4.259156 3.189815 2.854649 4.635996 12.033269 16 C 4.138335 3.715568 3.436123 5.578494 12.897931 17 C 4.757150 4.279736 4.388883 6.619435 13.694236 18 C 5.457013 4.463544 4.867877 6.859750 13.674832 19 C 5.527067 4.017099 4.465788 6.152004 12.902391 20 C 4.936579 3.326940 3.467592 5.038946 12.099141 21 C 5.697706 4.544426 3.747605 2.370731 9.902367 22 C 6.696072 5.792223 4.838105 1.340349 8.877945 23 C 8.454954 7.935409 6.808969 2.298151 7.752034 24 C 8.845137 7.970459 6.993362 1.333174 6.837658 25 C 10.265080 9.271313 8.354492 2.431122 5.370319 26 C 11.273104 10.440836 9.440296 3.704947 4.818495 27 C 12.587331 11.656095 10.704403 4.843997 3.498975 28 C 12.977275 11.827617 10.998351 5.044029 2.586975 29 C 12.118935 10.814797 10.088126 4.204655 3.500508 30 C 10.751119 9.498018 8.739692 2.823621 4.818340 31 C 14.379620 13.175382 12.378947 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865367 16.319657 33 H 2.146519 3.226644 2.126152 6.603597 14.047436 34 H 3.986496 4.119182 3.586319 5.784563 13.123173 35 H 6.247840 5.344952 5.864171 7.792312 14.363467 36 H 6.181464 4.673309 4.143845 2.546031 9.701624 37 H 9.188241 8.839660 7.657896 3.329748 7.685710 38 H 11.132030 10.507806 9.416267 4.059953 5.615692 39 H 13.392013 12.562776 11.561010 5.803240 3.480454 40 H 12.604951 11.152460 10.535377 4.841800 3.482092 41 H 10.143352 8.746106 8.096082 2.462937 5.634365 42 H 4.202048 2.490267 2.046718 4.748760 11.938786 43 H 4.000181 3.234102 2.078037 4.614239 11.875204 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457665 2.513514 0.000000 14 C 4.248784 3.198106 1.546171 0.000000 15 C 3.982707 3.592251 2.540331 1.555710 0.000000 16 C 4.081021 3.709524 3.552665 2.554511 1.394133 17 C 4.484402 4.662817 4.679438 3.816287 2.384573 18 C 4.846806 5.426294 5.059533 4.341405 2.786072 19 C 4.738575 5.332845 4.409898 3.854326 2.431428 20 C 4.279812 4.463596 3.140886 2.575033 1.390577 21 C 5.592062 4.604120 2.498339 1.472222 2.424345 22 C 6.771618 5.504611 3.565840 2.556293 3.607199 23 C 8.789349 7.190235 5.611650 4.708013 5.824299 24 C 8.969822 7.610231 5.670964 4.773295 5.745907 25 C 10.326080 9.035682 6.991306 6.140952 7.020053 26 C 11.444604 10.011116 8.102676 7.267934 8.220948 27 C 12.702973 11.331454 9.338084 8.525689 9.415416 28 C 12.949202 11.759855 9.599955 8.809922 9.569894 29 C 11.978215 10.948635 8.688512 7.912542 8.566403 30 C 10.639326 9.578764 7.349321 6.542416 7.238850 31 C 14.318910 13.167383 10.972139 10.203257 10.922683 32 H 1.077320 3.125877 4.441230 5.198835 4.726997 33 H 3.142807 1.075935 2.841010 3.309666 3.996218 34 H 4.281713 3.495576 3.790411 2.785512 2.174627 35 H 5.599653 6.360064 6.128218 5.423205 3.867523 36 H 5.842751 5.198206 2.903945 2.186798 2.666175 37 H 9.628027 7.917821 6.518613 5.651501 6.784371 38 H 11.430314 9.852496 8.139289 7.309616 8.353214 39 H 13.576381 12.119863 10.213346 9.408436 10.341678 40 H 12.356150 11.481114 9.143435 8.407704 8.940532 41 H 9.922926 9.026623 6.719704 5.935907 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844240 43 H 4.119969 2.786651 1.087950 2.150349 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271090 2.989936 22 C 4.494304 5.664443 6.081474 5.487697 4.281426 23 C 6.429800 7.627400 8.222192 7.786721 6.640628 24 C 6.543778 7.632524 7.996961 7.391713 6.289231 25 C 7.848469 8.849781 9.096216 8.427979 7.404179 26 C 8.959473 9.998467 10.339282 9.741469 8.707810 27 C 10.183996 11.160992 11.412126 10.768702 9.792230 28 C 10.425563 11.301421 11.383085 10.643782 9.750540 29 C 9.494485 10.305149 10.272043 9.460534 8.610952 30 C 8.171978 9.038690 9.072336 8.280565 7.362018 31 C 11.784302 12.612876 12.634156 11.874090 11.033882 32 H 4.728084 4.846899 5.040013 5.007946 4.812408 33 H 4.037072 5.143741 6.065521 6.028827 5.070188 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086039 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900730 2.686903 37 H 7.286094 8.491294 9.164407 8.798781 7.666208 38 H 8.995226 10.102505 10.580634 10.073297 8.995880 39 H 11.058706 12.060344 12.372052 11.771747 10.783461 40 H 9.913776 10.627014 10.454912 9.577580 8.820741 41 H 7.513703 8.311074 8.231263 7.365344 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396154 5.619746 6.097610 5.469544 4.169078 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716483 3.012229 2.499921 1.397113 27 C 7.201029 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315426 5.204152 4.250721 2.783345 29 C 6.455531 5.537627 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678707 4.211354 32 H 6.502509 7.732737 9.810161 9.939752 11.272959 33 H 4.633208 5.290980 6.669689 7.266777 8.715790 34 H 3.878633 4.599904 6.240400 6.583526 7.951003 35 H 6.010248 7.079617 9.171214 8.915215 9.955924 36 H 1.080695 2.083306 4.442247 3.854805 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184114 4.827387 2.704205 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638560 3.393253 40 H 6.936768 6.178810 5.902700 4.610800 3.394531 41 H 4.465601 3.770959 4.061456 2.659496 2.142549 42 H 2.684541 3.865651 6.051522 5.869772 7.065008 43 H 2.813105 3.526467 5.232362 5.432899 6.754635 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857841 12.840695 11.518341 33 H 9.578176 10.928677 11.474404 10.772805 9.401826 34 H 8.946668 10.225782 10.607195 9.789514 8.447907 35 H 11.195270 12.224194 12.143833 11.016260 9.869404 36 H 6.234847 7.305213 7.293868 6.206427 4.909561 37 H 2.874544 4.204845 5.250213 5.291694 4.305997 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260360 9.410299 9.523982 8.513077 7.227738 43 H 7.753014 9.007045 9.373249 8.572307 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211672 0.000000 33 H 12.894022 4.154534 0.000000 34 H 11.992338 5.008707 3.572835 0.000000 35 H 13.352860 5.625572 7.021159 4.248710 0.000000 36 H 8.610166 6.653285 5.401848 4.511866 5.828267 37 H 6.580267 10.666334 7.292059 6.988250 10.098542 38 H 4.566917 12.444509 9.314660 8.853641 11.463583 39 H 2.665394 14.558660 11.651455 11.032333 13.185267 40 H 2.667071 13.165130 11.392682 10.308450 11.142402 41 H 4.583000 10.754383 8.960124 7.903381 9.014764 42 H 10.847170 4.578920 3.826672 4.525812 6.122843 43 H 10.749345 5.144599 2.779296 4.438684 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585745 2.201782 0.000000 39 H 8.302153 4.644994 2.446171 0.000000 40 H 6.530854 6.313338 4.946026 4.292162 0.000000 41 H 4.103928 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020155 8.425903 10.337585 8.855264 43 H 3.371979 6.051348 7.701110 9.821720 9.108200 41 42 43 41 H 0.000000 42 H 6.495825 0.000000 43 H 6.739885 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0761358680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0409442291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000070 -0.000039 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1949 718. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2288 1558. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001142 -0.000000112 -0.000000534 2 9 -0.000001816 0.000002682 0.000000576 3 9 0.000000761 -0.000000176 0.000000228 4 8 -0.000001499 0.000000007 -0.000000582 5 1 -0.000001742 0.000000689 -0.000000299 6 7 -0.000002199 -0.000000301 -0.000001308 7 7 -0.000001033 -0.000000565 -0.000000628 8 7 -0.000001126 -0.000000868 -0.000001061 9 7 0.000000668 -0.000000276 0.000000048 10 7 0.000003736 -0.000000763 0.000001048 11 6 -0.000001745 -0.000000364 -0.000000880 12 6 -0.000002434 -0.000000457 -0.000000853 13 6 -0.000000710 -0.000000844 -0.000000492 14 6 -0.000000896 -0.000000064 -0.000000115 15 6 -0.000000426 0.000000679 0.000000205 16 6 -0.000001260 0.000001434 0.000000130 17 6 -0.000001154 0.000002127 0.000000655 18 6 -0.000000371 0.000001849 0.000000838 19 6 0.000000427 0.000001605 0.000000927 20 6 0.000000510 0.000000805 0.000000652 21 6 0.000000079 -0.000000254 -0.000000289 22 6 0.000000009 -0.000000267 -0.000000100 23 6 -0.000000463 -0.000000386 -0.000000517 24 6 0.000000316 -0.000000343 0.000000139 25 6 0.000001153 -0.000000378 0.000000140 26 6 0.000000908 -0.000000578 0.000000008 27 6 0.000001580 -0.000000575 0.000000294 28 6 0.000002515 -0.000000695 0.000000524 29 6 0.000002626 -0.000000487 0.000000878 30 6 0.000002015 -0.000000516 0.000000540 31 6 0.000003043 -0.000000658 0.000000975 32 1 -0.000001630 -0.000000228 -0.000000790 33 1 -0.000002621 -0.000000659 -0.000001336 34 1 -0.000001968 0.000001419 -0.000000045 35 1 -0.000000265 0.000002708 0.000001223 36 1 0.000000683 -0.000000169 0.000000214 37 1 -0.000000850 -0.000000424 -0.000000530 38 1 0.000000246 -0.000000664 -0.000000255 39 1 0.000001409 -0.000000786 0.000000182 40 1 0.000003340 -0.000000438 0.000001103 41 1 0.000002137 -0.000000281 0.000000693 42 1 0.000000023 -0.000001049 -0.000000561 43 1 -0.000000833 -0.000001378 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001154 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 0.000000062 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 DE= 1.59D-11 DEPred=-1.15D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00092 0.00353 0.00518 0.00612 0.00973 Eigenvalues --- 0.01171 0.01344 0.01515 0.01620 0.01840 Eigenvalues --- 0.01873 0.01879 0.01966 0.02078 0.02119 Eigenvalues --- 0.02124 0.02151 0.02183 0.02188 0.02220 Eigenvalues --- 0.02225 0.02231 0.02253 0.02256 0.02278 Eigenvalues --- 0.02287 0.02382 0.02481 0.02491 0.02502 Eigenvalues --- 0.02665 0.03582 0.04693 0.05333 0.05511 Eigenvalues --- 0.05717 0.06403 0.06545 0.07247 0.07401 Eigenvalues --- 0.07960 0.08348 0.09148 0.11913 0.12755 Eigenvalues --- 0.14262 0.15780 0.15906 0.15964 0.15985 Eigenvalues --- 0.16003 0.16006 0.16015 0.16063 0.16095 Eigenvalues --- 0.16133 0.16584 0.19830 0.21726 0.22102 Eigenvalues --- 0.22904 0.23009 0.23110 0.23687 0.23815 Eigenvalues --- 0.23901 0.24293 0.24582 0.24907 0.25024 Eigenvalues --- 0.25118 0.25656 0.25852 0.25873 0.26321 Eigenvalues --- 0.28497 0.28819 0.32882 0.33867 0.34720 Eigenvalues --- 0.34918 0.35439 0.35527 0.35786 0.35841 Eigenvalues --- 0.35877 0.35920 0.35958 0.36130 0.36318 Eigenvalues --- 0.36379 0.36470 0.36776 0.38375 0.40724 Eigenvalues --- 0.41165 0.41492 0.42195 0.42536 0.42968 Eigenvalues --- 0.43853 0.45424 0.45763 0.46254 0.46673 Eigenvalues --- 0.47045 0.47133 0.47496 0.48154 0.49830 Eigenvalues --- 0.50074 0.52008 0.52286 0.52554 0.53438 Eigenvalues --- 0.53932 0.54937 0.55890 0.56946 0.57765 Eigenvalues --- 0.60505 0.67470 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.89243786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43113 0.56887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 -0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 0.00000 2.53289 R14 2.51933 0.00000 -0.00000 0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 -0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 -0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 -0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 -0.00000 0.00000 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0.00000 0.07870 D59 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 -0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 -0.00000 0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 -0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 -0.00000 0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 0.00000 3.04910 D70 -0.04432 -0.00000 -0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 -0.00000 -0.00000 -0.00000 0.08630 D72 -3.11481 -0.00000 -0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 -0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 -0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 -0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08798 0.00000 0.00004 -0.00000 0.00004 -3.08794 D80 0.05468 0.00000 0.00004 -0.00000 0.00004 0.05472 D81 0.06400 0.00000 0.00004 -0.00000 0.00004 0.06404 D82 -3.07653 0.00000 0.00004 -0.00000 0.00004 -3.07648 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 -0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 -0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 -0.00000 0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D95 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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=-1.574988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233538 5.343869 7.762155 2 9 0 -0.194142 7.364210 1.411649 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755038 5.899291 5.089553 5 1 0 1.811858 5.708086 5.018060 6 7 0 4.878221 6.224143 1.533835 7 7 0 4.822152 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130816 9.169711 15.926180 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045460 2.830640 13 6 0 4.437067 7.514198 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145940 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554570 8.056633 2.294455 18 6 0 0.537555 9.448269 2.270513 19 6 0 1.343647 10.155479 3.146263 20 6 0 2.095167 9.442862 4.036696 21 6 0 2.586655 7.821012 6.499980 22 6 0 2.230702 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084070 26 6 0 1.083615 6.438357 12.146926 27 6 0 0.720972 6.909010 13.395070 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744438 9.176055 12.536867 30 6 0 1.106506 8.695394 11.293636 31 6 0 0.174144 8.771630 14.881319 32 1 0 5.052637 8.090696 0.489250 33 1 0 4.634918 5.108482 3.351428 34 1 0 1.258518 6.267433 3.203579 35 1 0 -0.148518 9.934274 1.583065 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646896 4.628550 9.985836 38 1 0 1.216593 5.374962 12.012055 39 1 0 0.571469 6.221783 14.214431 40 1 0 0.611060 10.235978 12.695443 41 1 0 1.258823 9.376376 10.469784 42 1 0 4.715253 8.544907 5.033077 43 1 0 5.022913 6.850465 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618352 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626532 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660184 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628341 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415291 6.560757 4.408102 4.360439 24 C 2.557224 8.556806 6.030003 4.879617 4.868851 25 C 3.983334 9.784023 7.036721 6.335832 6.300106 26 C 4.663308 10.850624 8.384963 7.272604 7.203081 27 C 6.038812 12.026929 9.400579 8.610376 8.532675 28 C 6.743294 12.239107 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548007 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624838 5.178450 5.086394 38 H 4.369987 10.877311 8.762898 7.110750 7.027181 39 H 6.720497 12.876433 10.421467 9.388045 9.293853 40 H 7.134599 11.671307 8.200169 9.014048 8.993661 41 H 4.954032 9.392003 5.925738 6.578424 6.594201 42 H 4.883997 6.213771 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897945 17 C 4.757155 4.279741 4.388883 6.619444 13.694254 18 C 5.457020 4.463551 4.867878 6.859758 13.674850 19 C 5.527073 4.017106 4.465790 6.152009 12.902404 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440824 9.440281 3.704946 4.818495 27 C 12.587321 11.656085 10.704388 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247848 5.344959 5.864173 7.792321 14.363488 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188237 8.839656 7.657889 3.329748 7.685706 38 H 11.132013 10.507786 9.416242 4.059951 5.615693 39 H 13.392000 12.562760 11.560990 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746121 8.096096 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875190 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020059 26 C 11.444595 10.011101 8.102657 7.267931 8.220959 27 C 12.702965 11.331439 9.338067 8.525687 9.415427 28 C 12.949201 11.759848 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518606 5.651500 6.784376 38 H 11.430298 9.852473 8.139260 7.309610 8.353227 39 H 13.576369 12.119844 10.213323 9.408433 10.341692 40 H 12.356161 11.481120 9.143446 8.407707 8.940532 41 H 9.922939 9.026632 6.719720 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271090 2.989937 22 C 4.494310 5.664450 6.081479 5.487700 4.281428 23 C 6.429809 7.627411 8.222201 7.786727 6.640632 24 C 6.543788 7.632535 7.996971 7.391719 6.289235 25 C 7.848480 8.849795 9.096229 8.427987 7.404185 26 C 8.959495 9.998495 10.339308 9.741486 8.707820 27 C 10.184017 11.161020 11.412153 10.768720 9.792241 28 C 10.425576 11.301437 11.383101 10.643794 9.750547 29 C 9.494488 10.305152 10.272045 9.460537 8.610955 30 C 8.171979 9.038689 9.072336 8.280565 7.362020 31 C 11.784315 12.612894 12.634173 11.874102 11.033890 32 H 4.728092 4.846910 5.040027 5.007959 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286104 8.491305 9.164416 8.798787 7.666212 38 H 8.995255 10.102543 10.580669 10.073318 8.995891 39 H 11.058733 12.060381 12.372087 11.771770 10.783473 40 H 9.913772 10.627007 10.454906 9.577578 8.820743 41 H 7.513693 8.311058 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266767 8.715781 34 H 3.878635 4.599910 6.240410 6.583536 7.951014 35 H 6.010249 7.079623 9.171225 8.915226 9.955938 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232350 5.432887 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664549 13.857842 12.840703 11.518349 33 H 9.578158 10.928660 11.474393 10.772802 9.401824 34 H 8.946690 10.225804 10.607207 9.789516 8.447906 35 H 11.195301 12.224226 12.143852 11.016262 9.869402 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260339 9.410279 9.523975 8.513082 7.227745 43 H 7.752985 9.007017 9.373235 8.572308 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992351 5.008713 3.572829 0.000000 35 H 13.352880 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580264 10.666333 7.292049 6.988260 10.098553 38 H 4.566918 12.444496 9.314634 8.853672 11.463624 39 H 2.665394 14.558651 11.651433 11.032361 13.185309 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754397 8.960130 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749331 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425871 10.337558 8.855279 43 H 3.371978 6.051337 7.701067 9.821684 9.108211 41 42 43 41 H 0.000000 42 H 6.495846 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758472891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406556570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000040 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2813 1299. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2673 236. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000245 -0.000000550 2 9 -0.000001811 0.000002719 0.000000658 3 9 0.000000907 0.000000010 0.000000360 4 8 -0.000001572 0.000000075 -0.000000579 5 1 -0.000001710 0.000000657 -0.000000342 6 7 -0.000002462 -0.000000352 -0.000001147 7 7 -0.000000933 -0.000000577 -0.000000652 8 7 -0.000001268 -0.000000702 -0.000000846 9 7 0.000000637 -0.000000263 0.000000120 10 7 0.000003689 -0.000000756 0.000001076 11 6 -0.000001674 -0.000000371 -0.000000848 12 6 -0.000002163 -0.000000572 -0.000001153 13 6 -0.000000664 -0.000000878 -0.000000719 14 6 -0.000000704 -0.000000048 -0.000000313 15 6 -0.000000556 0.000000717 0.000000148 16 6 -0.000001253 0.000001396 0.000000229 17 6 -0.000001123 0.000002061 0.000000596 18 6 -0.000000282 0.000002116 0.000000945 19 6 0.000000396 0.000001362 0.000000852 20 6 0.000000208 0.000000710 0.000000431 21 6 0.000000019 -0.000000150 -0.000000085 22 6 -0.000000076 -0.000000228 -0.000000136 23 6 -0.000000500 -0.000000370 -0.000000388 24 6 0.000000419 -0.000000380 -0.000000026 25 6 0.000001107 -0.000000453 0.000000210 26 6 0.000000893 -0.000000597 0.000000065 27 6 0.000001555 -0.000000653 0.000000282 28 6 0.000002447 -0.000000613 0.000000667 29 6 0.000002669 -0.000000489 0.000000824 30 6 0.000002004 -0.000000397 0.000000589 31 6 0.000003148 -0.000000708 0.000000848 32 1 -0.000001652 -0.000000215 -0.000000759 33 1 -0.000002574 -0.000000646 -0.000001338 34 1 -0.000001924 0.000001428 -0.000000040 35 1 -0.000000208 0.000002651 0.000001262 36 1 0.000000699 -0.000000192 0.000000180 37 1 -0.000000848 -0.000000418 -0.000000545 38 1 0.000000217 -0.000000640 -0.000000239 39 1 0.000001396 -0.000000772 0.000000155 40 1 0.000003356 -0.000000441 0.000001100 41 1 0.000002162 -0.000000299 0.000000698 42 1 0.000000004 -0.000001094 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000007 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= -1.82D-11 DEPred=-1.57D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00089 0.00326 0.00509 0.00610 0.00988 Eigenvalues --- 0.01168 0.01344 0.01521 0.01619 0.01840 Eigenvalues --- 0.01875 0.01902 0.01949 0.02087 0.02119 Eigenvalues --- 0.02123 0.02160 0.02183 0.02188 0.02222 Eigenvalues --- 0.02224 0.02232 0.02254 0.02257 0.02282 Eigenvalues --- 0.02298 0.02387 0.02481 0.02494 0.02502 Eigenvalues --- 0.02667 0.03585 0.04700 0.05328 0.05524 Eigenvalues --- 0.05753 0.06393 0.06500 0.07262 0.07417 Eigenvalues --- 0.07959 0.08351 0.09154 0.11977 0.12771 Eigenvalues --- 0.14435 0.15782 0.15903 0.15965 0.15990 Eigenvalues --- 0.16003 0.16006 0.16016 0.16066 0.16097 Eigenvalues --- 0.16132 0.16590 0.19777 0.21803 0.22131 Eigenvalues --- 0.22930 0.23006 0.23113 0.23669 0.23802 Eigenvalues --- 0.23923 0.24297 0.24588 0.24917 0.25031 Eigenvalues --- 0.25113 0.25675 0.25852 0.25900 0.26340 Eigenvalues --- 0.28511 0.28848 0.32894 0.33938 0.34732 Eigenvalues --- 0.34920 0.35426 0.35532 0.35782 0.35840 Eigenvalues --- 0.35877 0.35922 0.35958 0.36135 0.36320 Eigenvalues --- 0.36380 0.36475 0.36786 0.38412 0.40751 Eigenvalues --- 0.41196 0.41517 0.42339 0.42524 0.42968 Eigenvalues --- 0.43848 0.45414 0.45865 0.46265 0.46671 Eigenvalues --- 0.47040 0.47132 0.47515 0.48104 0.49822 Eigenvalues --- 0.50038 0.52167 0.52267 0.52546 0.53466 Eigenvalues --- 0.53929 0.54954 0.55799 0.56919 0.57750 Eigenvalues --- 0.60513 0.67507 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.94661899D-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= 8.93994523D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05721 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08794 -0.00000 0.00000 -0.00002 -0.00002 -3.08796 D80 0.05472 -0.00000 0.00000 -0.00002 -0.00002 0.05469 D81 0.06404 -0.00000 0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.160184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233547 5.343869 7.762157 2 9 0 -0.194147 7.364199 1.411658 3 9 0 2.990884 10.101070 4.849360 4 8 0 2.755048 5.899291 5.089555 5 1 0 1.811868 5.708083 5.018062 6 7 0 4.878219 6.224149 1.533831 7 7 0 4.822146 8.232180 2.564836 8 7 0 4.703251 7.230546 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130826 9.169713 15.926175 11 6 0 4.928097 7.576322 1.427607 12 6 0 4.727049 6.045466 2.830637 13 6 0 4.437071 7.514203 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276686 7.346057 3.235628 17 6 0 0.554565 8.056624 2.294462 18 6 0 0.537546 9.448260 2.270519 19 6 0 1.343639 10.155473 3.146266 20 6 0 2.095164 9.442859 4.036698 21 6 0 2.586661 7.821012 6.499981 22 6 0 2.230709 7.104948 7.620887 23 6 0 1.795489 5.502637 9.373627 24 6 0 1.660193 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083589 6.438355 12.146920 27 6 0 0.720943 6.909009 13.395062 28 6 0 0.549526 8.281514 13.593652 29 6 0 0.744462 9.176058 12.536871 30 6 0 1.106532 8.695396 11.293641 31 6 0 0.174137 8.771632 14.881316 32 1 0 5.052624 8.090702 0.489245 33 1 0 4.634929 5.108487 3.351426 34 1 0 1.258521 6.267427 3.203585 35 1 0 -0.148530 9.934263 1.583073 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646906 4.628550 9.985837 38 1 0 1.216545 5.374958 12.012044 39 1 0 0.571418 6.221781 14.214419 40 1 0 0.611103 10.235983 12.695452 41 1 0 1.258870 9.376379 10.469794 42 1 0 4.715254 8.544913 5.033074 43 1 0 5.022921 6.850471 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936661 4.215241 0.000000 5 H 2.800093 4.446680 4.551580 0.965018 0.000000 6 N 6.823579 5.200340 5.439236 4.154102 4.669979 7 N 6.485008 5.219809 3.473517 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655600 4.713874 4.189951 4.253851 10 N 9.320866 14.626520 11.545923 11.681450 11.607923 11 C 7.236779 5.126659 4.672852 4.576509 5.108089 12 C 5.570429 5.288736 4.851540 3.002144 3.660183 13 C 4.248349 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623908 2.777721 2.479204 17 C 6.330380 1.348839 4.079573 4.160379 3.809784 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628341 2.370001 4.887078 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670956 4.151624 2.852400 2.983514 23 C 1.677479 8.415284 6.560758 4.408102 4.360438 24 C 2.557224 8.556798 6.030003 4.879617 4.868850 25 C 3.983334 9.784014 7.036722 6.335833 6.300105 26 C 4.663309 10.850605 8.384965 7.272604 7.203075 27 C 6.038812 12.026910 9.400581 8.610376 8.532671 28 C 6.743294 12.239096 9.259247 9.102691 9.041946 29 C 6.300869 11.310799 8.062251 8.381061 8.348574 30 C 4.997427 10.055717 6.859698 7.001893 6.986017 31 C 8.165363 13.547995 10.504361 10.525684 10.457116 32 H 8.269676 5.376547 5.225223 5.589632 6.057191 33 H 5.027583 5.671940 5.465581 2.679630 3.332697 34 H 4.752285 2.554243 4.517353 2.435569 1.977723 35 H 8.057735 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186392 7.624838 5.178450 5.086393 38 H 4.369988 10.877284 8.762902 7.110750 7.027173 39 H 6.720497 12.876408 10.421469 9.388045 9.293846 40 H 7.134599 11.671314 8.200165 9.014048 8.993666 41 H 4.954032 9.392015 5.925734 6.578424 6.594208 42 H 4.883999 6.213772 2.329985 3.293161 4.059247 43 H 3.905056 6.636986 3.885336 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521162 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783927 14.312687 13 C 3.585193 2.425741 1.439032 4.671215 12.095266 14 C 4.258238 3.349730 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635998 12.033273 16 C 4.138337 3.715570 3.436123 5.578498 12.897938 17 C 4.757154 4.279739 4.388883 6.619439 13.694244 18 C 5.457018 4.463549 4.867878 6.859754 13.674840 19 C 5.527071 4.017104 4.465789 6.152006 12.902397 20 C 4.936581 3.326943 3.467592 5.038948 12.099145 21 C 5.697706 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752034 24 C 8.845135 7.970457 6.993359 1.333174 6.837658 25 C 10.265078 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440289 3.704946 4.818495 27 C 12.587326 11.656090 10.704396 4.843996 3.498975 28 C 12.977273 11.827615 10.998348 5.044029 2.586975 29 C 12.118936 10.814799 10.088126 4.204655 3.500507 30 C 10.751120 9.498020 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986498 4.119184 3.586319 5.784567 13.123180 35 H 6.247846 5.344957 5.864173 7.792316 14.363476 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685708 38 H 11.132023 10.507797 9.416256 4.059952 5.615692 39 H 13.392007 12.562769 11.561001 5.803240 3.480454 40 H 12.604954 11.152465 10.535380 4.841801 3.482092 41 H 10.143357 8.746112 8.096088 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709524 3.552665 2.554511 1.394133 17 C 4.484407 4.662817 4.679439 3.816287 2.384573 18 C 4.846812 5.426295 5.059533 4.341405 2.786072 19 C 4.738581 5.332846 4.409899 3.854325 2.431428 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604119 2.498338 1.472222 2.424346 22 C 6.771618 5.504609 3.565837 2.556293 3.607201 23 C 8.789347 7.190231 5.611646 4.708012 5.824301 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020056 26 C 11.444600 10.011109 8.102667 7.267933 8.220953 27 C 12.702969 11.331447 9.338076 8.525688 9.415421 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978218 10.948634 8.688513 7.912542 8.566404 30 C 10.639329 9.578764 7.349322 6.542416 7.238852 31 C 14.318910 13.167379 10.972135 10.203257 10.922687 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281715 3.495575 3.790411 2.785512 2.174627 35 H 5.599661 6.360066 6.128219 5.423205 3.867523 36 H 5.842753 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518610 5.651501 6.784374 38 H 11.430307 9.852485 8.139276 7.309613 8.353219 39 H 13.576376 12.119854 10.213336 9.408434 10.341684 40 H 12.356155 11.481116 9.143439 8.407705 8.940533 41 H 9.922932 9.026626 6.719710 5.935909 6.509154 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973445 4.271090 2.989936 22 C 4.494307 5.664446 6.081476 5.487698 4.281427 23 C 6.429804 7.627405 8.222196 7.786724 6.640630 24 C 6.543783 7.632529 7.996966 7.391715 6.289233 25 C 7.848474 8.849788 9.096222 8.427982 7.404182 26 C 8.959483 9.998479 10.339293 9.741476 8.707814 27 C 10.184006 11.161005 11.412138 10.768709 9.792235 28 C 10.425570 11.301429 11.383092 10.643787 9.750543 29 C 9.494487 10.305151 10.272044 9.460535 8.610954 30 C 8.171980 9.038690 9.072336 8.280565 7.362019 31 C 11.784308 12.612884 12.634164 11.874095 11.033886 32 H 4.728089 4.846906 5.040023 5.007955 4.812413 33 H 4.037069 5.143739 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286099 8.491299 9.164411 8.798783 7.666210 38 H 8.995239 10.102522 10.580649 10.073306 8.995884 39 H 11.058718 12.060361 12.372067 11.771757 10.783466 40 H 9.913775 10.627012 10.454910 9.577580 8.820743 41 H 7.513700 8.311068 8.231257 7.365340 6.487568 42 H 4.061012 5.004973 5.089302 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810160 9.939752 11.272960 33 H 4.633206 5.290977 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240405 6.583531 7.951009 35 H 6.010248 7.079619 9.171219 8.915220 9.955930 36 H 1.080695 2.083306 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184112 4.827385 2.704204 2.736322 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865649 6.051518 5.869769 7.065004 43 H 2.813103 3.526464 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425171 13.664552 13.857842 12.840699 11.518345 33 H 9.578167 10.928669 11.474398 10.772802 9.401824 34 H 8.946678 10.225792 10.607201 9.789516 8.447908 35 H 11.195283 12.224208 12.143841 11.016261 9.869403 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260350 9.410290 9.523978 8.513078 7.227740 43 H 7.753001 9.007032 9.373242 8.572307 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992345 5.008711 3.572832 0.000000 35 H 13.352869 5.625582 7.021159 4.248710 0.000000 36 H 8.610167 6.653288 5.401847 4.511866 5.828266 37 H 6.580265 10.666334 7.292053 6.988255 10.098546 38 H 4.566917 12.444503 9.314647 8.853655 11.463600 39 H 2.665394 14.558656 11.651445 11.032346 13.185285 40 H 2.667071 13.165136 11.392683 10.308449 11.142399 41 H 4.583000 10.754389 8.960125 7.903378 9.014756 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749338 5.144598 2.779297 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425888 10.337573 8.855270 43 H 3.371978 6.051343 7.701091 9.821703 9.108204 41 42 43 41 H 0.000000 42 H 6.495833 0.000000 43 H 6.739892 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759931073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408014727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2541. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3144 3020. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 -0.000000197 -0.000000586 2 9 -0.000001813 0.000002715 0.000000639 3 9 0.000000796 -0.000000101 0.000000264 4 8 -0.000001560 0.000000059 -0.000000580 5 1 -0.000001702 0.000000678 -0.000000327 6 7 -0.000002390 -0.000000352 -0.000001178 7 7 -0.000000957 -0.000000548 -0.000000672 8 7 -0.000001221 -0.000000758 -0.000000917 9 7 0.000000655 -0.000000261 0.000000076 10 7 0.000003692 -0.000000740 0.000001119 11 6 -0.000001690 -0.000000352 -0.000000836 12 6 -0.000002241 -0.000000575 -0.000001080 13 6 -0.000000685 -0.000000858 -0.000000634 14 6 -0.000000772 -0.000000099 -0.000000240 15 6 -0.000000549 0.000000807 0.000000126 16 6 -0.000001265 0.000001408 0.000000195 17 6 -0.000001125 0.000002062 0.000000617 18 6 -0.000000303 0.000002053 0.000000912 19 6 0.000000446 0.000001348 0.000000922 20 6 0.000000354 0.000000800 0.000000545 21 6 0.000000034 -0.000000179 -0.000000125 22 6 -0.000000044 -0.000000221 -0.000000163 23 6 -0.000000507 -0.000000377 -0.000000390 24 6 0.000000380 -0.000000374 0.000000057 25 6 0.000001126 -0.000000438 0.000000183 26 6 0.000000901 -0.000000592 0.000000071 27 6 0.000001566 -0.000000558 0.000000301 28 6 0.000002445 -0.000000599 0.000000689 29 6 0.000002629 -0.000000540 0.000000896 30 6 0.000001986 -0.000000411 0.000000596 31 6 0.000003169 -0.000000760 0.000000707 32 1 -0.000001642 -0.000000221 -0.000000765 33 1 -0.000002589 -0.000000641 -0.000001342 34 1 -0.000001935 0.000001415 -0.000000045 35 1 -0.000000229 0.000002673 0.000001240 36 1 0.000000697 -0.000000188 0.000000187 37 1 -0.000000850 -0.000000433 -0.000000529 38 1 0.000000242 -0.000000656 -0.000000245 39 1 0.000001419 -0.000000778 0.000000152 40 1 0.000003344 -0.000000454 0.000001083 41 1 0.000002143 -0.000000293 0.000000683 42 1 0.000000006 -0.000001081 -0.000000555 43 1 -0.000000865 -0.000001384 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= -2.55D-11 DEPred=-1.16D-12 R= 2.19D+01 Trust test= 2.19D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00351 0.00522 0.00612 0.00966 Eigenvalues --- 0.01169 0.01345 0.01513 0.01620 0.01840 Eigenvalues --- 0.01871 0.01876 0.01970 0.02079 0.02119 Eigenvalues --- 0.02124 0.02148 0.02183 0.02188 0.02219 Eigenvalues --- 0.02224 0.02231 0.02253 0.02257 0.02282 Eigenvalues --- 0.02287 0.02385 0.02481 0.02490 0.02503 Eigenvalues --- 0.02667 0.03584 0.04692 0.05334 0.05510 Eigenvalues --- 0.05702 0.06406 0.06530 0.07250 0.07395 Eigenvalues --- 0.07962 0.08346 0.09145 0.11940 0.12761 Eigenvalues --- 0.14280 0.15777 0.15900 0.15965 0.15986 Eigenvalues --- 0.16003 0.16005 0.16015 0.16061 0.16095 Eigenvalues --- 0.16130 0.16601 0.19838 0.21715 0.22097 Eigenvalues --- 0.22903 0.23006 0.23101 0.23681 0.23816 Eigenvalues --- 0.23902 0.24286 0.24587 0.24910 0.25022 Eigenvalues --- 0.25120 0.25663 0.25853 0.25911 0.26340 Eigenvalues --- 0.28504 0.28846 0.32892 0.33877 0.34716 Eigenvalues --- 0.34921 0.35433 0.35528 0.35780 0.35843 Eigenvalues --- 0.35877 0.35921 0.35958 0.36135 0.36321 Eigenvalues --- 0.36388 0.36472 0.36774 0.38315 0.40753 Eigenvalues --- 0.41108 0.41446 0.42264 0.42533 0.42968 Eigenvalues --- 0.43823 0.45442 0.45828 0.46265 0.46669 Eigenvalues --- 0.47035 0.47118 0.47524 0.48043 0.49815 Eigenvalues --- 0.50044 0.52044 0.52292 0.52557 0.53446 Eigenvalues --- 0.53902 0.54922 0.55861 0.56919 0.57821 Eigenvalues --- 0.60524 0.67387 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.92234235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.59058942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22989 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84920 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00800 D27 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13292 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D79 -3.08796 0.00000 0.00000 0.00009 0.00009 -3.08787 D80 0.05469 0.00000 0.00000 0.00009 0.00009 0.05478 D81 0.06402 0.00000 0.00000 0.00009 0.00009 0.06411 D82 -3.07651 0.00000 0.00000 0.00009 0.00009 -3.07642 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00001 0.00001 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.859191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233511 5.343869 7.762150 2 9 0 -0.194129 7.364240 1.411630 3 9 0 2.990901 10.101070 4.849368 4 8 0 2.755017 5.899292 5.089550 5 1 0 1.811835 5.708095 5.018051 6 7 0 4.878216 6.224127 1.533841 7 7 0 4.822162 8.232159 2.564848 8 7 0 4.703247 7.230526 3.464215 9 7 0 1.900212 7.716740 8.766761 10 7 0 -0.130798 9.169705 15.926188 11 6 0 4.928112 7.576299 1.427619 12 6 0 4.727034 6.045445 2.830646 13 6 0 4.437061 7.514185 4.849674 14 6 0 2.941332 7.292352 5.172518 15 6 0 2.057299 8.057108 4.145937 16 6 0 1.276687 7.346079 3.235613 17 6 0 0.554583 8.056656 2.294442 18 6 0 0.537580 9.448292 2.270501 19 6 0 1.343673 10.155494 3.146258 20 6 0 2.095181 9.442870 4.036695 21 6 0 2.586646 7.821012 6.499979 22 6 0 2.230688 7.104948 7.620884 23 6 0 1.795461 5.502638 9.373622 24 6 0 1.660180 6.848035 9.749150 25 6 0 1.278858 7.323873 11.084072 26 6 0 1.083686 6.438361 12.146945 27 6 0 0.721048 6.909013 13.395091 28 6 0 0.549537 8.281509 13.593659 29 6 0 0.744372 9.176047 12.536854 30 6 0 1.106435 8.695388 11.293622 31 6 0 0.174157 8.771625 14.881326 32 1 0 5.052653 8.090679 0.489258 33 1 0 4.634897 5.108467 3.351434 34 1 0 1.258512 6.267449 3.203568 35 1 0 -0.148483 9.934304 1.583048 36 1 0 2.594657 8.895069 6.619308 37 1 0 1.646865 4.628552 9.985832 38 1 0 1.216723 5.374972 12.012086 39 1 0 0.571603 6.221791 14.214466 40 1 0 0.610940 10.235966 12.695418 41 1 0 1.258696 9.376366 10.469756 42 1 0 4.715254 8.544892 5.033084 43 1 0 5.022899 6.850447 5.482035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092563 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215242 0.000000 5 H 2.800099 4.446682 4.551580 0.965018 0.000000 6 N 6.823573 5.200334 5.439242 4.154101 4.669978 7 N 6.485005 5.219805 3.473525 4.011169 4.631541 8 N 5.303896 5.311805 3.618121 2.865221 3.618350 9 N 2.598239 7.655616 4.713873 4.189951 4.253856 10 N 9.320864 14.626555 11.545926 11.681450 11.607930 11 C 7.236775 5.126654 4.672860 4.576509 5.108089 12 C 5.570422 5.288730 4.851545 3.002142 3.660181 13 C 4.248343 5.769796 2.963672 2.344075 3.190944 14 C 3.317197 4.896994 2.827680 1.407911 1.951792 15 C 4.524348 3.609076 2.354613 2.456295 2.517678 16 C 5.041220 2.343191 3.623908 2.777721 2.479205 17 C 6.330391 1.348839 4.079573 4.160379 3.809786 18 C 7.062626 2.369879 3.618764 5.045737 4.812674 19 C 6.726813 3.628341 2.370001 4.887078 4.847901 20 C 5.540755 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816584 2.843695 2.389700 2.694599 22 C 1.766739 6.670967 4.151622 2.852399 2.983518 23 C 1.677479 8.415304 6.560757 4.408102 4.360445 24 C 2.557224 8.556820 6.030002 4.879617 4.868856 25 C 3.983333 9.784040 7.036721 6.335832 6.300112 26 C 4.663307 10.850670 8.384959 7.272604 7.203098 27 C 6.038811 12.026974 9.400576 8.610376 8.532691 28 C 6.743292 12.239128 9.259249 9.102690 9.041953 29 C 6.300867 11.310793 8.062258 8.381060 8.348567 30 C 4.997426 10.055704 6.859706 7.001891 6.986007 31 C 8.165361 13.548029 10.504364 10.525684 10.457122 32 H 8.269673 5.376542 5.225232 5.589632 6.057192 33 H 5.027573 5.671934 5.465584 2.679627 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977724 35 H 8.057747 2.576178 4.533473 6.083353 5.788172 36 H 3.748005 6.102514 2.178103 3.367574 3.651526 37 H 2.408442 9.186413 7.624837 5.178451 5.086401 38 H 4.369986 10.877378 8.762890 7.110750 7.027208 39 H 6.720496 12.876496 10.421462 9.388046 9.293875 40 H 7.134598 11.671282 8.200178 9.014047 8.993650 41 H 4.954031 9.391964 5.925748 6.578422 6.594184 42 H 4.883994 6.213767 2.329986 3.293162 4.059247 43 H 3.905046 6.636984 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963135 6.875112 6.017507 0.000000 10 N 15.521156 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783922 14.312678 13 C 3.585193 2.425741 1.439032 4.671209 12.095257 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259158 3.189820 2.854649 4.636005 12.033286 16 C 4.138334 3.715569 3.436120 5.578509 12.897958 17 C 4.757150 4.279737 4.388880 6.619454 13.694274 18 C 5.457015 4.463547 4.867876 6.859769 13.674872 19 C 5.527072 4.017106 4.465789 6.152017 12.902421 20 C 4.936584 3.326947 3.467594 5.038954 12.099159 21 C 5.697706 4.544429 3.747604 2.370730 9.902368 22 C 6.696069 5.792223 4.838100 1.340349 8.877945 23 C 8.454945 7.935402 6.808958 2.298151 7.752031 24 C 8.845129 7.970454 6.993352 1.333174 6.837657 25 C 10.265073 9.271309 8.354482 2.431122 5.370318 26 C 11.273080 10.440809 9.440262 3.704945 4.818495 27 C 12.587309 11.656072 10.704371 4.843995 3.498975 28 C 12.977268 11.827613 10.998341 5.044030 2.586975 29 C 12.118943 10.814814 10.088138 4.204658 3.500507 30 C 10.751129 9.498037 8.739707 2.823625 4.818340 31 C 14.379613 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603586 14.047418 34 H 3.986492 4.119180 3.586314 5.784578 13.123199 35 H 6.247842 5.344954 5.864169 7.792334 14.363516 36 H 6.181467 4.673315 4.143847 2.546030 9.701627 37 H 9.188233 8.839655 7.657886 3.329748 7.685700 38 H 11.131990 10.507760 9.416211 4.059947 5.615693 39 H 13.391981 12.562740 11.560966 5.803238 3.480454 40 H 12.604971 11.152493 10.535405 4.841805 3.482092 41 H 10.143377 8.746146 8.096120 2.462944 5.634364 42 H 4.202048 2.490266 2.046718 4.748751 11.938774 43 H 4.000181 3.234101 2.078037 4.614223 11.875179 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540330 1.555710 0.000000 16 C 4.081023 3.709520 3.552663 2.554511 1.394133 17 C 4.484404 4.662813 4.679436 3.816287 2.384573 18 C 4.846811 5.426292 5.059531 4.341405 2.786072 19 C 4.738583 5.332845 4.409897 3.854325 2.431428 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607206 23 C 8.789343 7.190222 5.611638 4.708012 5.824309 24 C 8.969818 7.610220 5.670952 4.773294 5.745917 25 C 10.326077 9.035670 6.991293 6.140951 7.020066 26 C 11.444583 10.011084 8.102634 7.267928 8.220973 27 C 12.702954 11.331424 9.338047 8.525685 9.415441 28 C 12.949200 11.759843 9.599943 8.809922 9.569909 29 C 11.978230 10.948641 8.688526 7.912546 8.566405 30 C 10.639342 9.578773 7.349338 6.542420 7.238849 31 C 14.318909 13.167370 10.972126 10.203258 10.922699 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281711 3.495569 3.790408 2.785511 2.174627 35 H 5.599657 6.360062 6.128216 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651501 6.784381 38 H 11.430276 9.852444 8.139223 7.309604 8.353247 39 H 13.576352 12.119821 10.213294 9.408429 10.341710 40 H 12.356177 11.481134 9.143468 8.407712 8.940526 41 H 9.922958 9.026649 6.719750 5.935916 6.509139 42 H 3.739366 3.331382 1.083230 2.176028 2.844237 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384510 0.000000 20 C 2.389183 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676682 4.973449 4.271093 2.989938 22 C 4.494315 5.664456 6.081486 5.487705 4.281431 23 C 6.429818 7.627423 8.222212 7.786735 6.640636 24 C 6.543797 7.632547 7.996984 7.391728 6.289240 25 C 7.848490 8.849810 9.096245 8.427999 7.404191 26 C 8.959522 9.998532 10.339345 9.741511 8.707833 27 C 10.184044 11.161057 11.412190 10.768745 9.792254 28 C 10.425588 11.301455 11.383120 10.643809 9.750555 29 C 9.494484 10.305147 10.272044 9.460538 8.610957 30 C 8.171972 9.038681 9.072330 8.280563 7.362019 31 C 11.784328 12.612912 12.634194 11.874119 11.033899 32 H 4.728088 4.846904 5.040022 5.007958 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387833 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854823 4.842493 3.900732 2.686904 37 H 7.286113 8.491316 9.164427 8.798794 7.666216 38 H 8.995295 10.102597 10.580720 10.073352 8.995907 39 H 11.058770 12.060431 12.372137 11.771803 10.783490 40 H 9.913757 10.626988 10.454889 9.577570 8.820740 41 H 7.513668 8.311026 8.231218 7.365316 6.487557 42 H 4.061009 5.004969 5.089298 4.185894 2.943457 43 H 4.396154 5.619746 6.097609 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551355 1.467598 0.000000 26 C 6.004901 4.716480 3.012229 2.499920 1.397113 27 C 7.201025 5.971504 4.393684 3.765444 2.413311 28 C 7.394739 6.315426 5.204148 4.250720 2.783344 29 C 6.455537 5.537630 4.960318 3.745616 2.413877 30 C 5.092599 4.157216 3.788773 2.470777 1.398103 31 C 8.773297 7.727946 6.606793 5.678705 4.211353 32 H 6.502513 7.732738 9.810157 9.939751 11.272959 33 H 4.633203 5.290970 6.669672 7.266761 8.715774 34 H 3.878637 4.599915 6.240418 6.583545 7.951024 35 H 6.010253 7.079631 9.171239 8.915242 9.955958 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232106 2.933652 38 H 6.184102 4.827380 2.704206 2.736320 2.159465 39 H 8.132110 6.856227 5.044678 4.638559 3.393253 40 H 6.936778 6.178815 5.902695 4.610800 3.394530 41 H 4.465613 3.770965 4.061452 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869760 7.064995 43 H 2.813101 3.526455 5.232341 5.432877 6.754612 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425157 13.664540 13.857842 12.840712 11.518359 33 H 9.578139 10.928642 11.474386 10.772806 9.401829 34 H 8.946719 10.225831 10.607218 9.789511 8.447898 35 H 11.195346 12.224272 12.143876 11.016261 9.869396 36 H 6.234839 7.305208 7.293870 6.206437 4.909571 37 H 2.874542 4.204841 5.250204 5.291684 4.305988 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864516 3.385320 2.139522 1.079662 42 H 8.260313 9.410257 9.523970 8.513097 7.227763 43 H 7.752950 9.006986 9.373225 8.572321 7.246864 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894004 4.154534 0.000000 34 H 11.992363 5.008708 3.572825 0.000000 35 H 13.352907 5.625580 7.021154 4.248711 0.000000 36 H 8.610169 6.653292 5.401845 4.511868 5.828271 37 H 6.580258 10.666331 7.292043 6.988269 10.098567 38 H 4.566918 12.444476 9.314603 8.853714 11.463687 39 H 2.665394 14.558636 11.651408 11.032398 13.185371 40 H 2.667071 13.165159 11.392696 10.308429 11.142374 41 H 4.583000 10.754415 8.960145 7.903344 9.014711 42 H 10.847158 4.578919 3.826672 4.525808 6.122838 43 H 10.749321 5.144598 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585730 2.201788 0.000000 39 H 8.302144 4.644991 2.446172 0.000000 40 H 6.530870 6.313326 4.946027 4.292162 0.000000 41 H 4.103948 4.788172 4.288554 4.944320 2.472261 42 H 2.671265 7.020145 8.425828 10.337525 8.855309 43 H 3.371977 6.051331 7.701011 9.821639 9.108239 41 42 43 41 H 0.000000 42 H 6.495886 0.000000 43 H 6.739944 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355845 0.0584247 0.0556255 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757095044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405178695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000085 0.000047 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3285 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000227 -0.000000547 2 9 -0.000001808 0.000002714 0.000000641 3 9 0.000000856 -0.000000067 0.000000323 4 8 -0.000001535 0.000000057 -0.000000603 5 1 -0.000001738 0.000000655 -0.000000303 6 7 -0.000002375 -0.000000346 -0.000001223 7 7 -0.000000981 -0.000000552 -0.000000629 8 7 -0.000001234 -0.000000750 -0.000000945 9 7 0.000000643 -0.000000300 0.000000087 10 7 0.000003713 -0.000000770 0.000001027 11 6 -0.000001690 -0.000000393 -0.000000829 12 6 -0.000002242 -0.000000512 -0.000001060 13 6 -0.000000695 -0.000000877 -0.000000643 14 6 -0.000000727 -0.000000026 -0.000000300 15 6 -0.000000493 0.000000629 0.000000217 16 6 -0.000001256 0.000001426 0.000000183 17 6 -0.000001130 0.000002077 0.000000616 18 6 -0.000000333 0.000001963 0.000000896 19 6 0.000000381 0.000001565 0.000000840 20 6 0.000000337 0.000000715 0.000000548 21 6 0.000000033 -0.000000130 -0.000000158 22 6 -0.000000099 -0.000000249 -0.000000057 23 6 -0.000000466 -0.000000358 -0.000000456 24 6 0.000000425 -0.000000350 0.000000042 25 6 0.000001109 -0.000000432 0.000000157 26 6 0.000000901 -0.000000584 0.000000032 27 6 0.000001558 -0.000000702 0.000000256 28 6 0.000002477 -0.000000645 0.000000591 29 6 0.000002687 -0.000000458 0.000000782 30 6 0.000002011 -0.000000440 0.000000556 31 6 0.000003076 -0.000000642 0.000001052 32 1 -0.000001651 -0.000000220 -0.000000770 33 1 -0.000002593 -0.000000651 -0.000001340 34 1 -0.000001939 0.000001414 -0.000000042 35 1 -0.000000232 0.000002673 0.000001255 36 1 0.000000678 -0.000000182 0.000000190 37 1 -0.000000844 -0.000000424 -0.000000565 38 1 0.000000193 -0.000000637 -0.000000229 39 1 0.000001390 -0.000000787 0.000000174 40 1 0.000003357 -0.000000422 0.000001108 41 1 0.000002168 -0.000000295 0.000000713 42 1 0.000000019 -0.000001073 -0.000000552 43 1 -0.000000859 -0.000001385 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 DE= 4.46D-11 DEPred=-1.86D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00331 0.00512 0.00613 0.00980 Eigenvalues --- 0.01168 0.01343 0.01514 0.01619 0.01840 Eigenvalues --- 0.01874 0.01889 0.01956 0.02086 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02220 Eigenvalues --- 0.02224 0.02233 0.02253 0.02257 0.02283 Eigenvalues --- 0.02293 0.02391 0.02480 0.02495 0.02503 Eigenvalues --- 0.02670 0.03586 0.04698 0.05318 0.05517 Eigenvalues --- 0.05702 0.06393 0.06501 0.07245 0.07412 Eigenvalues --- 0.07960 0.08350 0.09151 0.11969 0.12771 Eigenvalues --- 0.14367 0.15776 0.15897 0.15960 0.15991 Eigenvalues --- 0.16003 0.16005 0.16015 0.16062 0.16102 Eigenvalues --- 0.16131 0.16600 0.19777 0.21775 0.22120 Eigenvalues --- 0.22916 0.23005 0.23111 0.23658 0.23814 Eigenvalues --- 0.23890 0.24294 0.24585 0.24921 0.25030 Eigenvalues --- 0.25107 0.25684 0.25853 0.25936 0.26360 Eigenvalues --- 0.28522 0.28882 0.32903 0.33930 0.34728 Eigenvalues --- 0.34916 0.35425 0.35532 0.35785 0.35840 Eigenvalues --- 0.35877 0.35919 0.35957 0.36138 0.36321 Eigenvalues --- 0.36392 0.36472 0.36765 0.38296 0.40744 Eigenvalues --- 0.41152 0.41466 0.42291 0.42549 0.42969 Eigenvalues --- 0.43833 0.45420 0.45780 0.46260 0.46658 Eigenvalues --- 0.47030 0.47117 0.47507 0.47983 0.49847 Eigenvalues --- 0.50076 0.52083 0.52295 0.52552 0.53496 Eigenvalues --- 0.53890 0.54933 0.55881 0.56971 0.57774 Eigenvalues --- 0.60516 0.67325 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.16566931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58080 0.41920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 -0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 -0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 -0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 -0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 -0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 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D59 3.13606 -0.00000 -0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 -0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 -0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 -0.00000 -0.00000 -0.00000 3.05722 D69 3.04910 0.00000 -0.00000 0.00000 0.00000 3.04910 D70 -0.04432 -0.00000 -0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 -0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 -0.00000 0.00000 0.01697 D75 0.00200 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D77 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-0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.093848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194136 7.364224 1.411639 3 9 0 2.990893 10.101070 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703247 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448279 2.270507 19 6 0 1.343658 10.155486 3.146260 20 6 0 2.095173 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438359 12.146935 27 6 0 0.721006 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744409 9.176051 12.536861 30 6 0 1.106475 8.695391 11.293630 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052648 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148502 9.934288 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646886 4.628551 9.985834 38 1 0 1.216651 5.374966 12.012069 39 1 0 0.571529 6.221786 14.214447 40 1 0 0.611006 10.235973 12.695432 41 1 0 1.258767 9.376371 10.469771 42 1 0 4.715252 8.544901 5.033081 43 1 0 5.022906 6.850457 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189951 4.253852 10 N 9.320865 14.626543 11.545924 11.681450 11.607925 11 C 7.236776 5.126660 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812675 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852400 2.983515 23 C 1.677479 8.415299 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868852 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203087 27 C 6.038812 12.026950 9.400578 8.610376 8.532681 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062255 8.381060 8.348569 30 C 4.997427 10.055711 6.859702 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457118 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977726 35 H 8.057744 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877342 8.762895 7.110750 7.027192 39 H 6.720497 12.876462 10.421465 9.388045 9.293862 40 H 7.134598 11.671297 8.200173 9.014047 8.993655 41 H 4.954032 9.391987 5.925742 6.578423 6.594193 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897952 17 C 4.757154 4.279740 4.388882 6.619449 13.694264 18 C 5.457019 4.463551 4.867877 6.859763 13.674861 19 C 5.527073 4.017107 4.465789 6.152013 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586975 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586316 5.784574 13.123193 35 H 6.247846 5.344958 5.864171 7.792327 14.363502 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143368 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969820 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444590 10.011093 8.102646 7.267930 8.220966 27 C 12.702960 11.331432 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566406 30 C 10.639336 9.578768 7.349330 6.542418 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430288 9.852460 8.139243 7.309608 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481125 9.143454 8.407709 8.940530 41 H 9.922948 9.026639 6.719732 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959508 9.998512 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494487 10.305150 10.272045 9.460538 8.610956 30 C 8.171976 9.038686 9.072334 8.280565 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728092 4.846910 5.040028 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058750 12.060404 12.372110 11.771785 10.783481 40 H 9.913766 10.626999 10.454899 9.577575 8.820742 41 H 7.513682 8.311045 8.231235 7.365327 6.487562 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619747 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951019 35 H 6.010251 7.079627 9.171233 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772802 9.401825 34 H 8.946704 10.225816 10.607212 9.789514 8.447903 35 H 11.195322 12.224247 12.143864 11.016263 9.869400 36 H 6.234842 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513088 7.227752 43 H 7.752968 9.007002 9.373229 8.572313 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352893 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444487 9.314619 8.853691 11.463653 39 H 2.665394 14.558644 11.651421 11.032378 13.185338 40 H 2.667071 13.165151 11.392689 10.308438 11.142385 41 H 4.583000 10.754405 8.960135 7.903359 9.014731 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425851 10.337543 8.855291 43 H 3.371978 6.051332 7.701041 9.821663 9.108222 41 42 43 41 H 0.000000 42 H 6.495863 0.000000 43 H 6.739921 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757619150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405702828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000035 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2687 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000255 -0.000000539 2 9 -0.000001803 0.000002727 0.000000672 3 9 0.000000906 0.000000013 0.000000362 4 8 -0.000001566 0.000000078 -0.000000578 5 1 -0.000001712 0.000000653 -0.000000340 6 7 -0.000002465 -0.000000361 -0.000001150 7 7 -0.000000932 -0.000000581 -0.000000651 8 7 -0.000001267 -0.000000705 -0.000000844 9 7 0.000000648 -0.000000289 0.000000109 10 7 0.000003699 -0.000000768 0.000001050 11 6 -0.000001674 -0.000000360 -0.000000850 12 6 -0.000002160 -0.000000564 -0.000001151 13 6 -0.000000671 -0.000000892 -0.000000725 14 6 -0.000000693 -0.000000030 -0.000000319 15 6 -0.000000560 0.000000672 0.000000147 16 6 -0.000001262 0.000001416 0.000000212 17 6 -0.000001121 0.000002074 0.000000600 18 6 -0.000000295 0.000002056 0.000000939 19 6 0.000000374 0.000001433 0.000000823 20 6 0.000000228 0.000000692 0.000000457 21 6 0.000000012 -0.000000153 -0.000000064 22 6 -0.000000083 -0.000000206 -0.000000125 23 6 -0.000000512 -0.000000360 -0.000000389 24 6 0.000000423 -0.000000369 -0.000000038 25 6 0.000001109 -0.000000461 0.000000213 26 6 0.000000907 -0.000000592 0.000000051 27 6 0.000001569 -0.000000709 0.000000268 28 6 0.000002454 -0.000000625 0.000000635 29 6 0.000002674 -0.000000459 0.000000774 30 6 0.000001999 -0.000000402 0.000000576 31 6 0.000003114 -0.000000661 0.000000969 32 1 -0.000001652 -0.000000214 -0.000000761 33 1 -0.000002572 -0.000000645 -0.000001338 34 1 -0.000001921 0.000001427 -0.000000038 35 1 -0.000000200 0.000002651 0.000001267 36 1 0.000000696 -0.000000193 0.000000178 37 1 -0.000000843 -0.000000418 -0.000000547 38 1 0.000000216 -0.000000639 -0.000000236 39 1 0.000001397 -0.000000775 0.000000165 40 1 0.000003350 -0.000000432 0.000001104 41 1 0.000002158 -0.000000302 0.000000704 42 1 0.000000007 -0.000001091 -0.000000547 43 1 -0.000000882 -0.000001380 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000009 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= -1.00D-11 DEPred=-8.09D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00341 0.00522 0.00616 0.00974 Eigenvalues --- 0.01171 0.01345 0.01516 0.01620 0.01840 Eigenvalues --- 0.01876 0.01887 0.01960 0.02084 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02221 Eigenvalues --- 0.02224 0.02232 0.02254 0.02257 0.02284 Eigenvalues --- 0.02291 0.02390 0.02481 0.02492 0.02503 Eigenvalues --- 0.02671 0.03587 0.04691 0.05326 0.05515 Eigenvalues --- 0.05720 0.06407 0.06530 0.07260 0.07394 Eigenvalues --- 0.07958 0.08347 0.09148 0.11920 0.12760 Eigenvalues --- 0.14294 0.15770 0.15903 0.15962 0.15986 Eigenvalues --- 0.16003 0.16005 0.16016 0.16062 0.16100 Eigenvalues --- 0.16133 0.16608 0.19830 0.21713 0.22104 Eigenvalues --- 0.22915 0.23006 0.23102 0.23679 0.23814 Eigenvalues --- 0.23906 0.24301 0.24596 0.24917 0.25025 Eigenvalues --- 0.25113 0.25683 0.25853 0.25950 0.26370 Eigenvalues --- 0.28518 0.28889 0.32910 0.33876 0.34725 Eigenvalues --- 0.34921 0.35438 0.35532 0.35783 0.35840 Eigenvalues --- 0.35877 0.35921 0.35957 0.36140 0.36322 Eigenvalues --- 0.36397 0.36471 0.36769 0.38382 0.40755 Eigenvalues --- 0.41171 0.41492 0.42287 0.42551 0.42968 Eigenvalues --- 0.43866 0.45414 0.45806 0.46262 0.46648 Eigenvalues --- 0.47013 0.47119 0.47517 0.47945 0.49855 Eigenvalues --- 0.50098 0.52084 0.52270 0.52549 0.53468 Eigenvalues --- 0.53903 0.54949 0.55887 0.56977 0.57763 Eigenvalues --- 0.60522 0.67277 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.20172449D-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= 9.89625987D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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-0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.704448D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194138 7.364223 1.411643 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878219 6.224137 1.533837 7 7 0 4.822156 8.232168 2.564843 8 7 0 4.703248 7.230535 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928108 7.576309 1.427614 12 6 0 4.727040 6.045454 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941338 7.292352 5.172518 15 6 0 2.057299 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235619 17 6 0 0.554574 8.056642 2.294451 18 6 0 0.537564 9.448278 2.270510 19 6 0 1.343657 10.155485 3.146262 20 6 0 2.095173 9.442865 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083643 6.438359 12.146934 27 6 0 0.721002 6.909011 13.395078 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744411 9.176052 12.536861 30 6 0 1.106477 8.695391 11.293630 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052644 8.090689 0.489253 33 1 0 4.634909 5.108476 3.351430 34 1 0 1.258515 6.267439 3.203575 35 1 0 -0.148505 9.934287 1.583060 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646885 4.628551 9.985834 38 1 0 1.216645 5.374966 12.012067 39 1 0 0.571522 6.221786 14.214445 40 1 0 0.611011 10.235973 12.695432 41 1 0 1.258772 9.376372 10.469772 42 1 0 4.715254 8.544901 5.033080 43 1 0 5.022908 6.850457 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446683 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189951 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236777 5.126660 4.672856 4.576510 5.108091 12 C 5.570425 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850642 8.384961 7.272604 7.203087 27 C 6.038812 12.026946 9.400578 8.610376 8.532681 28 C 6.743293 12.239113 9.259248 9.102690 9.041948 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859702 7.001892 6.986010 31 C 8.165362 13.548013 10.504363 10.525684 10.457118 32 H 8.269675 5.376549 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178451 5.086396 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720497 12.876457 10.421465 9.388045 9.293861 40 H 7.134598 11.671295 8.200172 9.014047 8.993655 41 H 4.954032 9.391986 5.925742 6.578423 6.594193 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280625 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757154 4.279740 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859761 13.674857 19 C 5.527073 4.017107 4.465789 6.152011 12.902410 20 C 4.936584 3.326947 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454948 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498029 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986497 4.119184 3.586317 5.784573 13.123190 35 H 6.247846 5.344958 5.864172 7.792325 14.363497 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657888 3.329748 7.685704 38 H 11.132005 10.507776 9.416230 4.059949 5.615693 39 H 13.391993 12.562752 11.560981 5.803239 3.480454 40 H 12.604964 11.152480 10.535394 4.841803 3.482092 41 H 10.143368 8.746131 8.096105 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662816 4.679438 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444591 10.011094 8.102648 7.267930 8.220964 27 C 12.702961 11.331433 9.338059 8.525687 9.415433 28 C 12.949201 11.759846 9.599946 8.809922 9.569904 29 C 11.978225 10.948638 8.688519 7.912544 8.566405 30 C 10.639336 9.578769 7.349330 6.542418 7.238850 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917812 6.518605 5.651501 6.784378 38 H 11.430290 9.852462 8.139246 7.309608 8.353235 39 H 13.576363 12.119835 10.213312 9.408431 10.341699 40 H 12.356167 11.481126 9.143455 8.407709 8.940529 41 H 9.922947 9.026639 6.719732 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391722 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959505 9.998509 10.339322 9.741495 8.707824 27 C 10.184027 11.161034 11.412167 10.768729 9.792245 28 C 10.425580 11.301443 11.383107 10.643798 9.750550 29 C 9.494485 10.305148 10.272043 9.460536 8.610955 30 C 8.171975 9.038684 9.072331 8.280563 7.362019 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728091 4.846910 5.040027 5.007960 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286107 8.491309 9.164420 8.798789 7.666213 38 H 8.995271 10.102564 10.580688 10.073331 8.995897 39 H 11.058747 12.060400 12.372106 11.771782 10.783480 40 H 9.913765 10.626998 10.454897 9.577573 8.820741 41 H 7.513682 8.311044 8.231234 7.365326 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915231 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664546 13.857842 12.840707 11.518353 33 H 9.578150 10.928653 11.474391 10.772804 9.401826 34 H 8.946701 10.225814 10.607210 9.789513 8.447902 35 H 11.195317 12.224242 12.143860 11.016260 9.869398 36 H 6.234842 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260329 9.410271 9.523973 8.513088 7.227752 43 H 7.752972 9.007005 9.373232 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625586 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828267 37 H 6.580262 10.666333 7.292046 6.988264 10.098558 38 H 4.566918 12.444488 9.314622 8.853688 11.463648 39 H 2.665394 14.558645 11.651424 11.032375 13.185332 40 H 2.667071 13.165150 11.392689 10.308437 11.142383 41 H 4.583000 10.754404 8.960136 7.903359 9.014729 42 H 10.847161 4.578919 3.826672 4.525810 6.122841 43 H 10.749328 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020147 8.425854 10.337545 8.855291 43 H 3.371978 6.051335 7.701045 9.821667 9.108223 41 42 43 41 H 0.000000 42 H 6.495863 0.000000 43 H 6.739921 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758029764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406113439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 998. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001103 -0.000000231 -0.000000510 2 9 -0.000001783 0.000002719 0.000000635 3 9 0.000000854 -0.000000006 0.000000371 4 8 -0.000001584 0.000000066 -0.000000586 5 1 -0.000001698 0.000000665 -0.000000339 6 7 -0.000002404 -0.000000367 -0.000001137 7 7 -0.000000923 -0.000000562 -0.000000663 8 7 -0.000001302 -0.000000715 -0.000000871 9 7 0.000000600 -0.000000334 0.000000095 10 7 0.000003717 -0.000000752 0.000001108 11 6 -0.000001617 -0.000000365 -0.000000834 12 6 -0.000002231 -0.000000576 -0.000001144 13 6 -0.000000690 -0.000000868 -0.000000701 14 6 -0.000000745 -0.000000032 -0.000000257 15 6 -0.000000550 0.000000667 0.000000172 16 6 -0.000001259 0.000001421 0.000000215 17 6 -0.000001148 0.000002029 0.000000602 18 6 -0.000000333 0.000001955 0.000000846 19 6 0.000000412 0.000001661 0.000000861 20 6 0.000000310 0.000000612 0.000000526 21 6 -0.000000024 -0.000000185 -0.000000040 22 6 -0.000000061 -0.000000170 -0.000000156 23 6 -0.000000466 -0.000000354 -0.000000410 24 6 0.000000446 -0.000000352 -0.000000058 25 6 0.000001108 -0.000000467 0.000000191 26 6 0.000000953 -0.000000586 0.000000080 27 6 0.000001622 -0.000000595 0.000000310 28 6 0.000002442 -0.000000602 0.000000691 29 6 0.000002598 -0.000000527 0.000000853 30 6 0.000001927 -0.000000401 0.000000579 31 6 0.000003153 -0.000000741 0.000000751 32 1 -0.000001630 -0.000000217 -0.000000759 33 1 -0.000002588 -0.000000641 -0.000001342 34 1 -0.000001924 0.000001424 -0.000000036 35 1 -0.000000199 0.000002672 0.000001240 36 1 0.000000688 -0.000000211 0.000000174 37 1 -0.000000831 -0.000000401 -0.000000554 38 1 0.000000257 -0.000000638 -0.000000231 39 1 0.000001444 -0.000000770 0.000000158 40 1 0.000003320 -0.000000451 0.000001084 41 1 0.000002119 -0.000000303 0.000000685 42 1 0.000000005 -0.000001094 -0.000000555 43 1 -0.000000882 -0.000001378 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003717 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000094 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 49 Trust test= 0.00D+00 RLast= 5.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00096 0.00410 0.00575 0.00591 0.01003 Eigenvalues --- 0.01160 0.01331 0.01453 0.01637 0.01725 Eigenvalues --- 0.01841 0.01880 0.02053 0.02059 0.02117 Eigenvalues --- 0.02127 0.02155 0.02184 0.02191 0.02204 Eigenvalues --- 0.02230 0.02231 0.02253 0.02256 0.02277 Eigenvalues --- 0.02295 0.02408 0.02481 0.02501 0.02523 Eigenvalues --- 0.02684 0.03585 0.04672 0.05416 0.05511 Eigenvalues --- 0.05846 0.06426 0.06646 0.07257 0.07618 Eigenvalues --- 0.08008 0.08347 0.09116 0.11899 0.12751 Eigenvalues --- 0.14255 0.15775 0.15912 0.15957 0.15987 Eigenvalues --- 0.16003 0.16005 0.16015 0.16069 0.16111 Eigenvalues --- 0.16142 0.16611 0.19803 0.21562 0.22074 Eigenvalues --- 0.22782 0.23003 0.23099 0.23661 0.23797 Eigenvalues --- 0.23909 0.24314 0.24563 0.24925 0.25009 Eigenvalues --- 0.25148 0.25709 0.25871 0.25956 0.26355 Eigenvalues --- 0.28530 0.28883 0.32875 0.33941 0.34727 Eigenvalues --- 0.34918 0.35468 0.35539 0.35790 0.35845 Eigenvalues --- 0.35877 0.35919 0.35956 0.36137 0.36321 Eigenvalues --- 0.36401 0.36483 0.36779 0.38503 0.40718 Eigenvalues --- 0.41113 0.41431 0.42414 0.42564 0.42968 Eigenvalues --- 0.43874 0.45476 0.45731 0.46251 0.46634 Eigenvalues --- 0.46997 0.47106 0.47519 0.47908 0.49893 Eigenvalues --- 0.50101 0.52180 0.52296 0.52556 0.53458 Eigenvalues --- 0.53902 0.54952 0.56173 0.57067 0.57857 Eigenvalues --- 0.60493 0.67178 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.43998159D-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= 9.64695946D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013529 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 3.33865 -0.00000 0.00000 0.00001 0.00001 3.33866 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54893 R4 2.60205 0.00000 0.00000 0.00001 0.00001 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66056 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00001 -0.00001 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00001 0.00001 2.53984 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71937 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00001 0.00001 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61011 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00001 0.00001 1.85624 A27 2.09248 0.00000 0.00000 -0.00001 -0.00001 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03501 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04278 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01406 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 -0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00001 0.00001 2.10027 A51 2.22990 -0.00000 0.00000 -0.00001 -0.00001 2.22989 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00001 -0.00001 2.18864 A55 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00001 -0.00001 3.14125 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00002 -0.00002 3.08074 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00208 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13756 D5 -2.84921 -0.00000 0.00000 0.00003 0.00003 -2.84918 D6 -0.76898 -0.00000 0.00000 0.00002 0.00002 -0.76896 D7 1.31452 0.00000 0.00000 0.00003 0.00003 1.31456 D8 0.00320 -0.00000 0.00000 -0.00001 -0.00001 0.00319 D9 3.13680 -0.00000 0.00000 -0.00001 -0.00001 3.13680 D10 -0.01134 -0.00000 0.00000 0.00002 0.00002 -0.01132 D11 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D12 -0.01281 -0.00000 0.00000 0.00001 0.00001 -0.01280 D13 -3.04081 -0.00000 0.00000 0.00003 0.00003 -3.04078 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 -0.00000 -0.00000 -3.12781 D16 0.01599 0.00000 0.00000 -0.00002 -0.00002 0.01597 D17 -3.12848 0.00000 0.00000 -0.00001 -0.00001 -3.12849 D18 3.03165 0.00000 0.00000 -0.00004 -0.00004 3.03162 D19 -0.11282 0.00000 0.00000 -0.00003 -0.00003 -0.11285 D20 1.75923 0.00000 0.00000 -0.00002 -0.00002 1.75921 D21 -0.34834 0.00000 0.00000 -0.00002 -0.00002 -0.34836 D22 -2.44096 0.00000 0.00000 -0.00002 -0.00002 -2.44098 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00001 0.00001 0.00800 D27 -3.08115 0.00000 0.00000 0.00002 0.00002 -3.08113 D28 -0.00648 -0.00000 0.00000 -0.00001 -0.00001 -0.00649 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 -0.00000 0.00000 -0.00001 -0.00001 1.21164 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00001 -0.00001 -2.94734 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 -0.00000 0.00000 -0.00001 -0.00001 -0.86933 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00001 -0.00001 1.23523 D39 -0.06873 -0.00000 0.00000 -0.00002 -0.00002 -0.06875 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00003 -0.00003 1.95884 D42 -1.09599 0.00000 0.00000 -0.00001 -0.00001 -1.09600 D43 -2.21061 -0.00000 0.00000 -0.00002 -0.00002 -2.21064 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10506 D46 -3.02660 0.00000 0.00000 0.00001 0.00001 -3.02659 D47 -1.94504 0.00000 0.00000 0.00002 0.00002 -1.94502 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20650 D49 2.24405 0.00000 0.00000 0.00002 0.00002 2.24406 D50 -0.88760 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00002 0.00002 -3.08645 D52 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D53 -0.02855 0.00000 0.00000 0.00001 0.00001 -0.02854 D54 3.05226 -0.00000 0.00000 -0.00001 -0.00001 3.05226 D55 0.04025 -0.00000 0.00000 -0.00003 -0.00003 0.04023 D56 3.13499 -0.00000 0.00000 -0.00004 -0.00004 3.13495 D57 -3.01604 -0.00000 0.00000 -0.00001 -0.00001 -3.01605 D58 0.07870 -0.00000 0.00000 -0.00002 -0.00002 0.07868 D59 3.13606 -0.00000 0.00000 0.00001 0.00001 3.13607 D60 -0.05224 -0.00000 0.00000 0.00001 0.00001 -0.05223 D61 0.05302 0.00000 0.00000 0.00002 0.00002 0.05304 D62 -3.13529 0.00000 0.00000 0.00002 0.00002 -3.13527 D63 -3.10147 0.00000 0.00000 -0.00001 -0.00001 -3.10148 D64 0.08386 0.00000 0.00000 -0.00002 -0.00002 0.08384 D65 0.08754 -0.00000 0.00000 -0.00001 -0.00001 0.08753 D66 -3.01032 -0.00000 0.00000 -0.00002 -0.00002 -3.01034 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00001 0.00001 3.05723 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00001 0.00001 -0.04431 D71 0.08630 0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 -0.00002 -0.00002 -3.11484 D73 -3.06509 0.00000 0.00000 0.00001 0.00001 -3.06508 D74 0.01697 0.00000 0.00000 -0.00001 -0.00001 0.01696 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00002 0.00002 -3.13291 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00115 D79 -3.08791 0.00000 0.00000 0.00020 0.00020 -3.08772 D80 0.05474 0.00000 0.00000 0.00019 0.00019 0.05493 D81 0.06407 0.00000 0.00000 0.00020 0.00020 0.06427 D82 -3.07646 0.00000 0.00000 0.00019 0.00019 -3.07627 D83 -3.13843 -0.00000 0.00000 -0.00001 -0.00001 -3.13844 D84 0.00773 -0.00000 0.00000 0.00001 0.00001 0.00775 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00210 D86 -3.13492 0.00000 0.00000 0.00002 0.00002 -3.13490 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00002 -0.00002 3.13645 D94 -0.00385 -0.00000 0.00000 -0.00001 -0.00001 -0.00386 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14093 D97 3.13935 -0.00000 0.00000 -0.00001 -0.00001 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000812 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-1.333214D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233446 5.343871 7.762144 2 9 0 -0.194044 7.364307 1.411536 3 9 0 2.990902 10.101084 4.849395 4 8 0 2.754949 5.899305 5.089547 5 1 0 1.811766 5.708128 5.018011 6 7 0 4.878167 6.224082 1.533870 7 7 0 4.822165 8.232118 2.564871 8 7 0 4.703234 7.230490 3.464242 9 7 0 1.900173 7.716743 8.766765 10 7 0 -0.130733 9.169679 15.926230 11 6 0 4.928092 7.576253 1.427643 12 6 0 4.727003 6.045405 2.830675 13 6 0 4.437034 7.514158 4.849695 14 6 0 2.941293 7.292360 5.172520 15 6 0 2.057296 8.057137 4.145923 16 6 0 1.276706 7.346120 3.235572 17 6 0 0.554653 8.056709 2.294370 18 6 0 0.537689 9.448346 2.270418 19 6 0 1.343757 10.155535 3.146207 20 6 0 2.095206 9.442897 4.036683 21 6 0 2.586605 7.821019 6.499983 22 6 0 2.230634 7.104954 7.620882 23 6 0 1.795416 5.502641 9.373622 24 6 0 1.660150 6.848037 9.749154 25 6 0 1.278847 7.323869 11.084084 26 6 0 1.083864 6.438368 12.147001 27 6 0 0.721247 6.909015 13.395154 28 6 0 0.549565 8.281496 13.593686 29 6 0 0.744211 9.176023 12.536836 30 6 0 1.106257 8.695368 11.293597 31 6 0 0.174209 8.771606 14.881361 32 1 0 5.052633 8.090629 0.489281 33 1 0 4.634862 5.108430 3.351466 34 1 0 1.258518 6.267490 3.203524 35 1 0 -0.148324 9.934369 1.582923 36 1 0 2.594634 8.895075 6.619315 37 1 0 1.646811 4.628558 9.985832 38 1 0 1.217046 5.374993 12.012173 39 1 0 0.571952 6.221803 14.214565 40 1 0 0.610647 10.235929 12.695372 41 1 0 1.258373 9.376336 10.469697 42 1 0 4.715246 8.544859 5.033110 43 1 0 5.022845 6.850406 5.482067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092608 0.000000 3 F 5.629291 5.427035 0.000000 4 O 2.779073 4.936654 4.215246 0.000000 5 H 2.800136 4.446669 4.551577 0.965018 0.000000 6 N 6.823542 5.200231 5.439267 4.154079 4.669932 7 N 6.484989 5.219734 3.473559 4.011158 4.631514 8 N 5.303880 5.311765 3.618155 2.865219 3.618338 9 N 2.598241 7.655674 4.713869 4.189948 4.253881 10 N 9.320861 14.626678 11.545925 11.681448 11.607966 11 C 7.236749 5.126545 4.672886 4.576488 5.108044 12 C 5.570401 5.288683 4.851578 3.002140 3.660164 13 C 4.248330 5.769773 2.963695 2.344075 3.190941 14 C 3.317199 4.896990 2.827685 1.407910 1.951793 15 C 4.524367 3.609074 2.354615 2.456295 2.517671 16 C 5.041250 2.343191 3.623910 2.777714 2.479192 17 C 6.330433 1.348838 4.079575 4.160373 3.809775 18 C 7.062674 2.369879 3.618764 5.045733 4.812668 19 C 6.726851 3.628342 2.370001 4.887078 4.847898 20 C 5.540775 4.056180 1.376948 3.755107 3.871930 21 C 2.802504 5.816605 2.843694 2.389698 2.694610 22 C 1.766742 6.671005 4.151619 2.852395 2.983540 23 C 1.677480 8.415376 6.560754 4.408100 4.360486 24 C 2.557223 8.556894 6.029996 4.879612 4.868890 25 C 3.983332 9.784131 7.036718 6.335830 6.300148 26 C 4.663307 10.850835 8.384947 7.272604 7.203165 27 C 6.038810 12.027142 9.400565 8.610376 8.532754 28 C 6.743291 12.239238 9.259246 9.102688 9.041989 29 C 6.300865 11.310833 8.062264 8.381055 8.348575 30 C 4.997424 10.055727 6.859713 7.001886 6.986010 31 C 8.165358 13.548147 10.504361 10.525681 10.457159 32 H 8.269645 5.376404 5.225252 5.589606 6.057138 33 H 5.027555 5.671917 5.465619 2.679641 3.332698 34 H 4.752323 2.554245 4.517354 2.435559 1.977709 35 H 8.057808 2.576176 4.533473 6.083350 5.788169 36 H 3.748008 6.102535 2.178096 3.367570 3.651532 37 H 2.408445 9.186492 7.624836 5.178454 5.086446 38 H 4.369987 10.877594 8.762870 7.110753 7.027302 39 H 6.720495 12.876708 10.421446 9.388048 9.293955 40 H 7.134595 11.671276 8.200192 9.014040 8.993639 41 H 4.954027 9.391914 5.925766 6.578412 6.594154 42 H 4.883982 6.213745 2.330010 3.293160 4.059244 43 H 3.905015 6.636960 3.885353 2.490385 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351397 0.000000 9 N 7.963119 6.875110 6.017503 0.000000 10 N 15.521136 14.280621 13.506622 7.582449 0.000000 11 C 1.357256 1.317067 2.077943 7.940449 15.438255 12 C 1.317755 2.204863 1.344023 6.783916 14.312661 13 C 3.585190 2.425740 1.439030 4.671204 12.095242 14 C 4.258224 3.349725 2.454888 3.765984 11.340369 15 C 4.259135 3.189803 2.854650 4.636026 12.033323 16 C 4.138271 3.715523 3.436097 5.578546 12.898025 17 C 4.757063 4.279672 4.388845 6.619509 13.694381 18 C 5.456934 4.463479 4.867841 6.859835 13.675001 19 C 5.527025 4.017064 4.465773 6.152071 12.902520 20 C 4.936569 3.326939 3.467599 5.038981 12.099206 21 C 5.697697 4.544430 3.747608 2.370730 9.902370 22 C 6.696050 5.792217 4.838095 1.340350 8.877947 23 C 8.454912 7.935386 6.808938 2.298151 7.752025 24 C 8.845103 7.970441 6.993336 1.333172 6.837657 25 C 10.265049 9.271300 8.354468 2.431124 5.370318 26 C 11.273030 10.440769 9.440211 3.704942 4.818493 27 C 12.587263 11.656036 10.704325 4.843994 3.498973 28 C 12.977246 11.827608 10.998327 5.044031 2.586975 29 C 12.118945 10.814840 10.088158 4.204662 3.500508 30 C 10.751132 9.498065 8.739732 2.823631 4.818340 31 C 14.379591 13.175374 12.378922 6.440495 1.158966 32 H 2.146067 2.093133 3.116459 8.865356 16.319652 33 H 2.146516 3.226645 2.126154 6.603581 14.047395 34 H 3.986413 4.119128 3.586281 5.784610 13.123261 35 H 6.247739 5.344870 5.864123 7.792419 14.363688 36 H 6.181463 4.673321 4.143854 2.546033 9.701634 37 H 9.188201 8.839638 7.657866 3.329746 7.685686 38 H 11.131918 10.507691 9.416129 4.059942 5.615692 39 H 13.391920 12.562685 11.560899 5.803235 3.480451 40 H 12.604990 11.152542 10.535449 4.841810 3.482094 41 H 10.143403 8.746206 8.096179 2.462952 5.634366 42 H 4.202051 2.490270 2.046718 4.748746 11.938759 43 H 4.000184 3.234104 2.078035 4.614202 11.875140 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457662 2.513515 0.000000 14 C 4.248772 3.198108 1.546173 0.000000 15 C 3.982683 3.592253 2.540330 1.555711 0.000000 16 C 4.080954 3.709495 3.552648 2.554507 1.394133 17 C 4.484308 4.662775 4.679415 3.816284 2.384572 18 C 4.846714 5.426256 5.059511 4.341404 2.786070 19 C 4.738524 5.332831 4.409888 3.854327 2.431428 20 C 4.279800 4.463604 3.140889 2.575034 1.390576 21 C 5.592057 4.604122 2.498341 1.472224 2.424360 22 C 6.771603 5.504597 3.565828 2.556293 3.607220 23 C 8.789317 7.190199 5.611619 4.708013 5.824334 24 C 8.969798 7.610201 5.670935 4.773293 5.745941 25 C 10.326061 9.035652 6.991278 6.140954 7.020096 26 C 11.444540 10.011035 8.102577 7.267925 8.221024 27 C 12.702915 11.331378 9.337995 8.525683 9.415492 28 C 12.949187 11.759826 9.599927 8.809926 9.569943 29 C 11.978242 10.948652 8.688549 7.912554 8.566418 30 C 10.639356 9.578788 7.349369 6.542430 7.238858 31 C 14.318896 13.167352 10.972110 10.203261 10.922734 32 H 1.077319 3.125876 4.441226 5.198818 4.726965 33 H 3.142806 1.075935 2.841012 3.309676 3.996234 34 H 4.281633 3.495530 3.790386 2.785504 2.174626 35 H 5.599537 6.360011 6.128191 5.423205 3.867522 36 H 5.842754 5.198213 2.903951 2.186798 2.666185 37 H 9.627996 7.917786 6.518585 5.651505 6.784409 38 H 11.430209 9.852368 8.139130 7.309595 8.353311 39 H 13.576297 12.119758 10.213219 9.408424 10.341772 40 H 12.356209 11.481164 9.143518 8.407724 8.940526 41 H 9.922996 9.026691 6.719823 5.935930 6.509123 42 H 3.739370 3.331385 1.083230 2.176028 2.844235 43 H 4.119973 2.786652 1.087950 2.150348 3.469288 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428379 1.391947 0.000000 19 C 2.811636 2.398621 1.384511 0.000000 20 C 2.389183 2.707484 2.354906 1.365824 0.000000 21 C 3.549330 4.676704 4.973477 4.271119 2.989952 22 C 4.494339 5.664493 6.081531 5.487742 4.281449 23 C 6.429862 7.627487 8.222285 7.786791 6.640664 24 C 6.543841 7.632615 7.997063 7.391790 6.289268 25 C 7.848544 8.849891 9.096342 8.428075 7.404228 26 C 8.959619 9.998671 10.339496 9.741621 8.707886 27 C 10.184140 11.161198 11.412347 10.768859 9.792309 28 C 10.425650 11.301552 11.383237 10.643899 9.750598 29 C 9.494504 10.305188 10.272106 9.460593 8.610983 30 C 8.171982 9.038708 9.072377 8.280608 7.362040 31 C 11.784393 12.613015 12.634318 11.874214 11.033944 32 H 4.728005 4.846784 5.039897 5.007879 4.812386 33 H 4.037066 5.143724 6.065506 6.028828 5.070205 34 H 1.079259 2.126802 3.392363 3.889401 3.387832 35 H 3.385409 2.127426 1.086039 2.172344 3.360938 36 H 3.947900 4.854846 4.842524 3.900761 2.686918 37 H 7.286161 8.491385 9.164504 8.798852 7.666245 38 H 8.995422 10.102774 10.580904 10.073480 8.995969 39 H 11.058890 12.060606 12.372324 11.771936 10.783554 40 H 9.913750 10.626992 10.454916 9.577602 8.820755 41 H 7.513632 8.310993 8.231206 7.365320 6.487557 42 H 4.060994 5.004949 5.089277 4.185883 2.943459 43 H 4.396138 5.619725 6.097590 5.469534 4.169078 21 22 23 24 25 21 C 0.000000 22 C 1.376909 0.000000 23 C 3.776063 2.414316 0.000000 24 C 3.515981 2.218332 1.403358 0.000000 25 C 4.792845 3.598276 2.551352 1.467599 0.000000 26 C 6.004895 4.716479 3.012229 2.499921 1.397112 27 C 7.201020 5.971504 4.393683 3.765445 2.413310 28 C 7.394740 6.315428 5.204144 4.250721 2.783344 29 C 6.455544 5.537634 4.960312 3.745616 2.413877 30 C 5.092608 4.157220 3.788767 2.470776 1.398104 31 C 8.773298 7.727947 6.606787 5.678705 4.211352 32 H 6.502502 7.732720 9.810130 9.939729 11.272942 33 H 4.633212 5.290967 6.669649 7.266742 8.715755 34 H 3.878648 4.599936 6.240462 6.583587 7.951074 35 H 6.010288 7.079688 9.171332 8.915343 9.956083 36 H 1.080695 2.083306 4.442248 3.854804 4.912651 37 H 4.819353 3.473670 1.077454 2.232103 2.933642 38 H 6.184090 4.827376 2.704211 2.736322 2.159464 39 H 8.132102 6.856226 5.044679 4.638560 3.393252 40 H 6.936789 6.178819 5.902688 4.610799 3.394530 41 H 4.465628 3.770970 4.061442 2.659493 2.142548 42 H 2.684544 3.865642 6.051491 5.869743 7.064980 43 H 2.813096 3.526438 5.232301 5.432840 6.754575 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403226 1.397352 0.000000 29 C 2.786053 2.424162 1.398212 0.000000 30 C 2.413058 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428009 2.446477 3.707637 32 H 12.425117 13.664504 13.857831 12.840723 11.518370 33 H 9.578087 10.928593 11.474365 10.772813 9.401842 34 H 8.946814 10.225925 10.607276 9.789525 8.447903 35 H 11.195537 12.224472 12.144030 11.016348 9.869463 36 H 6.234833 7.305204 7.293876 6.206453 4.909589 37 H 2.874538 4.204834 5.250192 5.291668 4.305972 38 H 1.080131 2.124071 3.375571 3.866093 3.399047 39 H 2.140975 1.079807 2.151355 3.401744 3.864720 40 H 3.866021 3.401512 2.151862 1.079988 2.141011 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260247 9.410196 9.523955 8.513131 7.227805 43 H 7.752851 9.006894 9.373186 8.572338 7.246892 31 32 33 34 35 31 C 0.000000 32 H 15.211664 0.000000 33 H 12.893982 4.154533 0.000000 34 H 11.992423 5.008618 3.572815 0.000000 35 H 13.353071 5.625423 7.021132 4.248712 0.000000 36 H 8.610174 6.653286 5.401856 4.511877 5.828310 37 H 6.580244 10.666305 7.292019 6.988317 10.098665 38 H 4.566918 12.444414 9.314524 8.853845 11.463917 39 H 2.665392 14.558586 11.651341 11.032519 13.185610 40 H 2.667071 13.165189 11.392722 10.308415 11.142419 41 H 4.583001 10.754448 8.960184 7.903302 9.014707 42 H 10.847142 4.578923 3.826673 4.525788 6.122813 43 H 10.749280 5.144604 2.779293 4.438660 7.173223 36 37 38 39 40 36 H 0.000000 37 H 5.516791 0.000000 38 H 6.585715 2.201799 0.000000 39 H 8.302135 4.644990 2.446173 0.000000 40 H 6.530893 6.313308 4.946027 4.292162 0.000000 41 H 4.103979 4.788153 4.288553 4.944319 2.472262 42 H 2.671272 7.020126 8.425721 10.337436 8.855377 43 H 3.371975 6.051291 7.700859 9.821513 9.108294 41 42 43 41 H 0.000000 42 H 6.495983 0.000000 43 H 6.740031 1.779705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355894 0.0584245 0.0556252 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757430815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405513835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000197 0.000111 -0.000060 Rot= 1.000000 -0.000002 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2404 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001424 0.000000542 -0.000000604 2 9 -0.000001779 0.000002421 0.000000085 3 9 0.000000292 -0.000001272 -0.000000273 4 8 -0.000000980 -0.000000623 -0.000000862 5 1 -0.000002157 0.000000676 0.000000197 6 7 -0.000000010 0.000000245 -0.000002839 7 7 -0.000002088 -0.000000862 -0.000000232 8 7 -0.000000055 -0.000001888 -0.000002623 9 7 0.000000964 0.000000448 -0.000000931 10 7 0.000004034 -0.000000823 0.000000678 11 6 -0.000002259 -0.000000422 -0.000001292 12 6 -0.000004641 0.000000804 0.000001535 13 6 -0.000001128 -0.000000846 0.000000957 14 6 -0.000001526 0.000000603 0.000000526 15 6 0.000000600 -0.000000432 0.000000929 16 6 -0.000001148 0.000001840 -0.000000499 17 6 -0.000001272 0.000003282 0.000001015 18 6 -0.000000415 0.000000882 0.000000868 19 6 -0.000000059 0.000001423 0.000000662 20 6 0.000001711 0.000002002 0.000001476 21 6 0.000000724 -0.000000398 -0.000002579 22 6 0.000000096 -0.000001312 0.000001329 23 6 0.000000071 -0.000000677 -0.000001753 24 6 -0.000000153 -0.000000581 0.000001878 25 6 0.000001237 0.000000447 -0.000000430 26 6 0.000000924 -0.000000712 -0.000000062 27 6 0.000001415 0.000000067 0.000000453 28 6 0.000002984 -0.000001309 -0.000000321 29 6 0.000002607 -0.000000445 0.000001419 30 6 0.000002160 -0.000001088 0.000000095 31 6 0.000002366 -0.000000385 0.000001926 32 1 -0.000001526 -0.000000324 -0.000001024 33 1 -0.000003000 -0.000000820 -0.000001247 34 1 -0.000002298 0.000001323 0.000000002 35 1 -0.000000579 0.000002853 0.000001236 36 1 0.000000360 0.000000296 0.000000516 37 1 -0.000000958 -0.000000697 -0.000000430 38 1 0.000000183 -0.000000863 -0.000000366 39 1 0.000001380 -0.000000904 0.000000226 40 1 0.000003357 -0.000000364 0.000001100 41 1 0.000002158 -0.000000130 0.000000721 42 1 0.000000287 -0.000000647 -0.000000600 43 1 -0.000000452 -0.000001332 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004641 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002024 RMS 0.000000443 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 2.80D-10 DEPred=-1.33D-10 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00137 0.00397 0.00526 0.00640 0.00950 Eigenvalues --- 0.01164 0.01340 0.01507 0.01626 0.01841 Eigenvalues --- 0.01869 0.01917 0.01994 0.02103 0.02117 Eigenvalues --- 0.02123 0.02165 0.02185 0.02188 0.02218 Eigenvalues --- 0.02228 0.02236 0.02254 0.02257 0.02288 Eigenvalues --- 0.02309 0.02455 0.02478 0.02503 0.02626 Eigenvalues --- 0.02673 0.03586 0.04613 0.05107 0.05473 Eigenvalues --- 0.05551 0.06393 0.06476 0.07160 0.07425 Eigenvalues --- 0.07968 0.08343 0.09113 0.12006 0.12725 Eigenvalues --- 0.14212 0.15780 0.15864 0.15956 0.16002 Eigenvalues --- 0.16004 0.16007 0.16014 0.16066 0.16104 Eigenvalues --- 0.16130 0.16603 0.19695 0.21806 0.22148 Eigenvalues --- 0.22883 0.23006 0.23129 0.23647 0.23802 Eigenvalues --- 0.23854 0.24301 0.24600 0.24925 0.25026 Eigenvalues --- 0.25131 0.25688 0.25857 0.25973 0.26381 Eigenvalues --- 0.28530 0.28955 0.32860 0.33539 0.34644 Eigenvalues --- 0.34903 0.35377 0.35533 0.35777 0.35841 Eigenvalues --- 0.35875 0.35911 0.35955 0.36146 0.36327 Eigenvalues --- 0.36408 0.36446 0.36735 0.38035 0.40581 Eigenvalues --- 0.41196 0.41465 0.42543 0.42555 0.42970 Eigenvalues --- 0.43790 0.45386 0.45799 0.46279 0.46638 Eigenvalues --- 0.47010 0.47131 0.47534 0.47845 0.49835 Eigenvalues --- 0.50054 0.51901 0.52305 0.52560 0.53570 Eigenvalues --- 0.53803 0.54929 0.55855 0.57029 0.57795 Eigenvalues --- 0.60452 0.66799 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.87420495D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48868 0.51132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33866 -0.00000 -0.00000 -0.00000 -0.00001 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54893 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 -0.00000 -0.00000 -0.00001 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66056 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00001 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53984 -0.00000 -0.00000 -0.00000 -0.00001 2.53983 R12 2.71937 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 -0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 -0.00000 -0.00000 -0.00000 2.93986 R22 2.78210 -0.00000 -0.00000 -0.00000 -0.00001 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 -0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 -0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 -0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 0.00000 1.55285 A2 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 -0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 -0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 -0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 -0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 -0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 -0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00001 1.88811 A20 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 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D59 3.13607 -0.00000 -0.00000 -0.00000 -0.00001 3.13606 D60 -0.05223 -0.00000 -0.00000 -0.00000 -0.00001 -0.05224 D61 0.05304 -0.00000 -0.00001 -0.00001 -0.00002 0.05302 D62 -3.13527 -0.00000 -0.00001 -0.00001 -0.00002 -3.13529 D63 -3.10148 0.00000 0.00001 0.00001 0.00001 -3.10146 D64 0.08384 0.00000 0.00001 0.00001 0.00002 0.08385 D65 0.08753 0.00000 0.00001 0.00000 0.00001 0.08754 D66 -3.01034 0.00000 0.00001 0.00000 0.00001 -3.01033 D67 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D68 3.05723 -0.00000 -0.00001 -0.00000 -0.00001 3.05722 D69 3.04910 0.00000 -0.00000 -0.00000 -0.00000 3.04910 D70 -0.04431 -0.00000 -0.00001 -0.00000 -0.00001 -0.04432 D71 0.08631 -0.00000 -0.00000 -0.00002 -0.00002 0.08629 D72 -3.11484 0.00000 0.00001 -0.00001 -0.00000 -3.11484 D73 -3.06508 -0.00000 -0.00001 -0.00001 -0.00001 -3.06509 D74 0.01696 -0.00000 0.00000 -0.00000 -0.00000 0.01696 D75 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00200 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13291 0.00000 -0.00001 0.00000 -0.00001 -3.13292 D78 -0.00115 -0.00000 -0.00001 0.00000 -0.00000 -0.00116 D79 -3.08772 -0.00000 -0.00010 0.00001 -0.00009 -3.08781 D80 0.05493 -0.00000 -0.00010 0.00001 -0.00009 0.05484 D81 0.06427 -0.00000 -0.00010 0.00001 -0.00009 0.06418 D82 -3.07627 -0.00000 -0.00010 0.00001 -0.00009 -3.07636 D83 -3.13844 0.00000 0.00000 -0.00000 0.00000 -3.13844 D84 0.00775 -0.00000 -0.00001 -0.00000 -0.00001 0.00774 D85 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13490 -0.00000 -0.00001 0.00000 -0.00001 -3.13491 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D88 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 0.00001 -0.00000 0.00001 3.13645 D94 -0.00386 0.00000 0.00001 -0.00000 0.00001 -0.00386 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.270172D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.343872 7.762144 2 9 0 -0.194073 7.364275 1.411540 3 9 0 2.990874 10.101074 4.849378 4 8 0 2.754958 5.899299 5.089542 5 1 0 1.811774 5.708110 5.018040 6 7 0 4.878243 6.224104 1.533879 7 7 0 4.822191 8.232138 2.564880 8 7 0 4.703232 7.230509 3.464245 9 7 0 1.900172 7.716742 8.766758 10 7 0 -0.130721 9.169691 15.926222 11 6 0 4.928166 7.576274 1.427655 12 6 0 4.727017 6.045427 2.830680 13 6 0 4.437021 7.514176 4.849698 14 6 0 2.941283 7.292357 5.172513 15 6 0 2.057282 8.057121 4.145913 16 6 0 1.276692 7.346099 3.235565 17 6 0 0.554617 8.056683 2.294376 18 6 0 0.537624 9.448319 2.270438 19 6 0 1.343696 10.155514 3.146220 20 6 0 2.095174 9.442883 4.036677 21 6 0 2.586586 7.821017 6.499972 22 6 0 2.230639 7.104952 7.620878 23 6 0 1.795443 5.502639 9.373621 24 6 0 1.660160 6.848036 9.749151 25 6 0 1.278855 7.323871 11.084078 26 6 0 1.083780 6.438363 12.146973 27 6 0 0.721161 6.909011 13.395125 28 6 0 0.549573 8.281500 13.593679 29 6 0 0.744310 9.176034 12.536853 30 6 0 1.106355 8.695378 11.293613 31 6 0 0.174214 8.771614 14.881354 32 1 0 5.052745 8.090649 0.489297 33 1 0 4.634847 5.108452 3.351466 34 1 0 1.258511 6.267469 3.203517 35 1 0 -0.148413 9.934338 1.582964 36 1 0 2.594591 8.895074 6.619300 37 1 0 1.646856 4.628553 9.985833 38 1 0 1.216882 5.374980 12.012125 39 1 0 0.571793 6.221793 14.214518 40 1 0 0.610818 10.235947 12.695405 41 1 0 1.258542 9.376353 10.469731 42 1 0 4.715218 8.544882 5.033108 43 1 0 5.022842 6.850436 5.482074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092614 0.000000 3 F 5.629283 5.427033 0.000000 4 O 2.779073 4.936662 4.215241 0.000000 5 H 2.800108 4.446700 4.551578 0.965019 0.000000 6 N 6.823555 5.200322 5.439265 4.154104 4.669996 7 N 6.484990 5.219797 3.473555 4.011174 4.631558 8 N 5.303870 5.311788 3.618137 2.865220 3.618357 9 N 2.598240 7.655673 4.713866 4.189950 4.253858 10 N 9.320863 14.626673 11.545921 11.681449 11.607940 11 C 7.236763 5.126649 4.672890 4.576515 5.108111 12 C 5.570393 5.288709 4.851558 3.002138 3.660187 13 C 4.248315 5.769786 2.963678 2.344076 3.190946 14 C 3.317194 4.896994 2.827679 1.407911 1.951792 15 C 4.524366 3.609076 2.354613 2.456295 2.517684 16 C 5.041256 2.343191 3.623907 2.777721 2.479222 17 C 6.330433 1.348839 4.079573 4.160380 3.809801 18 C 7.062664 2.369879 3.618765 5.045737 4.812685 19 C 6.726838 3.628342 2.370002 4.887078 4.847908 20 C 5.540769 4.056181 1.376945 3.755107 3.871940 21 C 2.802502 5.816598 2.843689 2.389699 2.694593 22 C 1.766739 6.671009 4.151616 2.852398 2.983519 23 C 1.677479 8.415378 6.560749 4.408099 4.360455 24 C 2.557224 8.556894 6.029994 4.879615 4.868863 25 C 3.983333 9.784127 7.036714 6.335831 6.300120 26 C 4.663307 10.850794 8.384948 7.272603 7.203120 27 C 6.038810 12.027104 9.400566 8.610375 8.532711 28 C 6.743291 12.239233 9.259243 9.102689 9.041962 29 C 6.300866 11.310863 8.062258 8.381058 8.348564 30 C 4.997425 10.055761 6.859705 7.001889 6.986001 31 C 8.165360 13.548141 10.504360 10.525684 10.457133 32 H 8.269666 5.376545 5.225268 5.589642 6.057218 33 H 5.027533 5.671905 5.465589 2.679613 3.332686 34 H 4.752332 2.554244 4.517352 2.435568 1.977745 35 H 8.057793 2.576178 4.533474 6.083354 5.788185 36 H 3.748004 6.102521 2.178095 3.367574 3.651518 37 H 2.408442 9.186495 7.624830 5.178451 5.086414 38 H 4.369985 10.877523 8.762874 7.110749 7.027240 39 H 6.720495 12.876648 10.421450 9.388046 9.293903 40 H 7.134597 11.671331 8.200183 9.014045 8.993639 41 H 4.954030 9.391985 5.925754 6.578419 6.594165 42 H 4.883969 6.213753 2.329990 3.293162 4.059248 43 H 3.905001 6.636978 3.885337 2.490391 3.439651 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963129 6.875109 6.017492 0.000000 10 N 15.521139 14.280610 13.506606 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438256 12 C 1.317758 2.204861 1.344020 6.783906 14.312648 13 C 3.585194 2.425741 1.439033 4.671188 12.095222 14 C 4.258244 3.349740 2.454887 3.765981 11.340364 15 C 4.259166 3.189831 2.854648 4.636027 12.033323 16 C 4.138331 3.715569 3.436108 5.578549 12.898027 17 C 4.757147 4.279737 4.388868 6.619502 13.694368 18 C 5.457019 4.463553 4.867869 6.859816 13.674969 19 C 5.527084 4.017121 4.465790 6.152051 12.902489 20 C 4.936599 3.326968 3.467599 5.038974 12.099196 21 C 5.697710 4.544436 3.747603 2.370730 9.902368 22 C 6.696063 5.792220 4.838087 1.340349 8.877945 23 C 8.454923 7.935384 6.808927 2.298151 7.752030 24 C 8.845114 7.970442 6.993327 1.333174 6.837657 25 C 10.265057 9.271296 8.354456 2.431122 5.370318 26 C 11.273048 10.440779 9.440217 3.704943 4.818495 27 C 12.587279 11.656043 10.704328 4.843994 3.498976 28 C 12.977251 11.827600 10.998313 5.044029 2.586976 29 C 12.118941 10.814819 10.088129 4.204660 3.500507 30 C 10.751128 9.498043 8.739701 2.823627 4.818340 31 C 14.379596 13.175366 12.378909 6.440494 1.158966 32 H 2.146065 2.093136 3.116459 8.865375 16.319660 33 H 2.146519 3.226644 2.126152 6.603560 14.047377 34 H 3.986482 4.119175 3.586298 5.784615 13.123265 35 H 6.247842 5.344956 5.864160 7.792390 14.363637 36 H 6.181477 4.673330 4.143853 2.546028 9.701625 37 H 9.188208 8.839634 7.657853 3.329747 7.685697 38 H 11.131946 10.507714 9.416150 4.059943 5.615694 39 H 13.391942 12.562701 11.560911 5.803236 3.480455 40 H 12.604978 11.152510 10.535409 4.841807 3.482091 41 H 10.143390 8.746171 8.096133 2.462948 5.634364 42 H 4.202047 2.490262 2.046717 4.748731 11.938737 43 H 4.000181 3.234097 2.078037 4.614185 11.875116 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513515 0.000000 14 C 4.248797 3.198104 1.546172 0.000000 15 C 3.982727 3.592247 2.540328 1.555709 0.000000 16 C 4.081027 3.709505 3.552655 2.554510 1.394133 17 C 4.484409 4.662799 4.679428 3.816286 2.384573 18 C 4.846823 5.426284 5.059525 4.341404 2.786072 19 C 4.738604 5.332846 4.409895 3.854324 2.431429 20 C 4.279844 4.463601 3.140886 2.575031 1.390577 21 C 5.592073 4.604114 2.498332 1.472222 2.424356 22 C 6.771618 5.504589 3.565814 2.556291 3.607223 23 C 8.789328 7.190189 5.611603 4.708008 5.824334 24 C 8.969810 7.610193 5.670921 4.773291 5.745944 25 C 10.326068 9.035642 6.991261 6.140949 7.020095 26 C 11.444558 10.011039 8.102581 7.267923 8.221012 27 C 12.702931 11.331380 9.337996 8.525681 9.415482 28 C 12.949191 11.759813 9.599908 8.809921 9.569943 29 C 11.978236 10.948628 8.688512 7.912548 8.566430 30 C 10.639349 9.578762 7.349328 6.542422 7.238871 31 C 14.318900 13.167340 10.972091 10.203257 10.922735 32 H 1.077320 3.125877 4.441231 5.198851 4.727025 33 H 3.142807 1.075935 2.841011 3.309655 3.996203 34 H 4.281708 3.495547 3.790398 2.785510 2.174626 35 H 5.599664 6.360051 6.128209 5.423205 3.867524 36 H 5.842772 5.198209 2.903950 2.186799 2.666179 37 H 9.628004 7.917774 6.518567 5.651499 6.784408 38 H 11.430237 9.852385 8.139153 7.309595 8.353290 39 H 13.576320 12.119767 10.213231 9.408424 10.341756 40 H 12.356195 11.481131 9.143467 8.407716 8.940546 41 H 9.922981 9.026654 6.719762 5.935922 6.509150 42 H 3.739364 3.331382 1.083231 2.176028 2.844232 43 H 4.119966 2.786655 1.087950 2.150352 3.469289 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391945 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389183 2.707485 2.354908 1.365825 0.000000 21 C 3.549327 4.676694 4.973461 4.271101 2.989942 22 C 4.494345 5.664492 6.081520 5.487729 4.281445 23 C 6.429866 7.627483 8.222269 7.786774 6.640657 24 C 6.543846 7.632609 7.997044 7.391770 6.289263 25 C 7.848545 8.849881 9.096316 8.428049 7.404219 26 C 8.959598 9.998632 10.339442 9.741577 8.707868 27 C 10.184122 11.161161 11.412294 10.768816 9.792291 28 C 10.425651 11.301540 11.383207 10.643869 9.750589 29 C 9.494527 10.305205 10.272105 9.460583 8.610983 30 C 8.172008 9.038729 9.072380 8.280601 7.362041 31 C 11.784395 12.613003 12.634287 11.874184 11.033934 32 H 4.728099 4.846918 5.040044 5.007989 4.812449 33 H 4.037041 5.143713 6.065501 6.028817 5.070182 34 H 1.079259 2.126803 3.392362 3.889400 3.387833 35 H 3.385409 2.127427 1.086040 2.172344 3.360940 36 H 3.947892 4.854829 4.842499 3.900735 2.686904 37 H 7.286165 8.491382 9.164489 8.798836 7.666238 38 H 8.995382 10.102712 10.580830 10.073424 8.995944 39 H 11.058859 12.060551 12.372255 11.771883 10.783532 40 H 9.913788 10.627030 10.454935 9.577605 8.820762 41 H 7.513682 8.311045 8.231240 7.365335 6.487570 42 H 4.060998 5.004957 5.089287 4.185887 2.943452 43 H 4.396150 5.619741 6.097605 5.469541 4.169076 21 22 23 24 25 21 C 0.000000 22 C 1.376909 0.000000 23 C 3.776062 2.414313 0.000000 24 C 3.515982 2.218332 1.403359 0.000000 25 C 4.792844 3.598274 2.551355 1.467598 0.000000 26 C 6.004897 4.716478 3.012229 2.499919 1.397113 27 C 7.201021 5.971503 4.393684 3.765443 2.413311 28 C 7.394738 6.315425 5.204147 4.250720 2.783344 29 C 6.455539 5.537631 4.960317 3.745616 2.413877 30 C 5.092602 4.157217 3.788772 2.470776 1.398103 31 C 8.773297 7.727946 6.606792 5.678705 4.211353 32 H 6.502526 7.732744 9.810149 9.939749 11.272958 33 H 4.633192 5.290946 6.669628 7.266724 8.715736 34 H 3.878648 4.599944 6.240468 6.583593 7.951078 35 H 6.010267 7.079670 9.171307 8.915313 9.956044 36 H 1.080695 2.083304 4.442244 3.854801 4.912645 37 H 4.819351 3.473667 1.077454 2.232106 2.933650 38 H 6.184095 4.827376 2.704207 2.736319 2.159465 39 H 8.132105 6.856225 5.044679 4.638558 3.393253 40 H 6.936782 6.178817 5.902693 4.610800 3.394530 41 H 4.465620 3.770968 4.061450 2.659496 2.142549 42 H 2.684537 3.865629 6.051477 5.869730 7.064963 43 H 2.813092 3.526423 5.232284 5.432825 6.754556 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413058 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444855 1.428010 2.446477 3.707638 32 H 12.425141 13.664526 13.857842 12.840727 11.518374 33 H 9.578083 10.928588 11.474346 10.772781 9.401808 34 H 8.946795 10.225908 10.607279 9.789551 8.447931 35 H 11.195465 12.224399 12.143983 11.016336 9.869457 36 H 6.234833 7.305203 7.293869 6.206440 4.909575 37 H 2.874542 4.204839 5.250200 5.291679 4.305983 38 H 1.080131 2.124072 3.375570 3.866093 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387546 3.864516 3.385320 2.139522 1.079662 42 H 8.260256 9.410201 9.523935 8.513087 7.227757 43 H 7.752864 9.006901 9.373164 8.572289 7.246838 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.893964 4.154534 0.000000 34 H 11.992427 5.008711 3.572794 0.000000 35 H 13.353022 5.625597 7.021136 4.248712 0.000000 36 H 8.610168 6.653312 5.401842 4.511873 5.828278 37 H 6.580254 10.666320 7.291996 6.988323 10.098641 38 H 4.566919 12.444447 9.314533 8.853804 11.463821 39 H 2.665394 14.558614 11.651344 11.032489 13.185517 40 H 2.667070 13.165185 11.392682 10.308456 11.142431 41 H 4.583000 10.754444 8.960140 7.903355 9.014738 42 H 10.847122 4.578916 3.826674 4.525797 6.122826 43 H 10.749259 5.144594 2.779306 4.438678 7.173242 36 37 38 39 40 36 H 0.000000 37 H 5.516787 0.000000 38 H 6.585720 2.201793 0.000000 39 H 8.302137 4.644992 2.446173 0.000000 40 H 6.530876 6.313321 4.946027 4.292162 0.000000 41 H 4.103958 4.788167 4.288554 4.944320 2.472261 42 H 2.671273 7.020111 8.425753 10.337456 8.855315 43 H 3.371978 6.051272 7.700901 9.821538 9.108226 41 42 43 41 H 0.000000 42 H 6.495908 0.000000 43 H 6.739950 1.779705 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355859 0.0584246 0.0556253 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0745384110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0393467884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000082 -0.000047 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2466 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 -0.000000406 -0.000000594 2 9 -0.000001808 0.000002752 0.000000756 3 9 0.000000910 0.000000127 0.000000361 4 8 -0.000001730 0.000000122 -0.000000547 5 1 -0.000001573 0.000000656 -0.000000404 6 7 -0.000002832 -0.000000409 -0.000000926 7 7 -0.000000774 -0.000000593 -0.000000774 8 7 -0.000001488 -0.000000534 -0.000000557 9 7 0.000000621 -0.000000317 0.000000175 10 7 0.000003615 -0.000000724 0.000001171 11 6 -0.000001617 -0.000000244 -0.000000868 12 6 -0.000001750 -0.000000802 -0.000001451 13 6 -0.000000687 -0.000000935 -0.000000941 14 6 -0.000000446 -0.000000141 -0.000000529 15 6 -0.000000663 0.000000957 0.000000076 16 6 -0.000001306 0.000001378 0.000000255 17 6 -0.000001150 0.000001870 0.000000500 18 6 -0.000000210 0.000002357 0.000001066 19 6 0.000000477 0.000001147 0.000000914 20 6 0.000000054 0.000000681 0.000000264 21 6 -0.000000029 -0.000000039 0.000000216 22 6 -0.000000110 -0.000000139 -0.000000182 23 6 -0.000000552 -0.000000219 -0.000000183 24 6 0.000000479 -0.000000469 -0.000000142 25 6 0.000001083 -0.000000564 0.000000296 26 6 0.000000909 -0.000000575 0.000000003 27 6 0.000001539 -0.000000775 0.000000293 28 6 0.000002371 -0.000000496 0.000000807 29 6 0.000002709 -0.000000450 0.000000739 30 6 0.000002020 -0.000000351 0.000000658 31 6 0.000003267 -0.000000786 0.000000670 32 1 -0.000001689 -0.000000194 -0.000000728 33 1 -0.000002518 -0.000000603 -0.000001326 34 1 -0.000001877 0.000001404 -0.000000014 35 1 -0.000000181 0.000002592 0.000001272 36 1 0.000000698 -0.000000214 0.000000128 37 1 -0.000000851 -0.000000409 -0.000000572 38 1 0.000000183 -0.000000620 -0.000000222 39 1 0.000001387 -0.000000757 0.000000133 40 1 0.000003354 -0.000000461 0.000001090 41 1 0.000002160 -0.000000312 0.000000700 42 1 0.000000014 -0.000001124 -0.000000542 43 1 -0.000000931 -0.000001376 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000085 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 51 DE= -2.32D-10 DEPred=-2.27D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00110 0.00334 0.00533 0.00640 0.00984 Eigenvalues --- 0.01172 0.01346 0.01510 0.01626 0.01841 Eigenvalues --- 0.01866 0.01902 0.02007 0.02111 0.02121 Eigenvalues --- 0.02122 0.02154 0.02184 0.02188 0.02223 Eigenvalues --- 0.02226 0.02235 0.02254 0.02257 0.02288 Eigenvalues --- 0.02319 0.02461 0.02481 0.02503 0.02591 Eigenvalues --- 0.02674 0.03600 0.04613 0.05337 0.05513 Eigenvalues --- 0.05654 0.06399 0.06529 0.07264 0.07366 Eigenvalues --- 0.07959 0.08335 0.09113 0.11896 0.12732 Eigenvalues --- 0.14237 0.15718 0.15889 0.15955 0.15996 Eigenvalues --- 0.16003 0.16004 0.16016 0.16062 0.16104 Eigenvalues --- 0.16135 0.16644 0.19824 0.21740 0.22122 Eigenvalues --- 0.22825 0.23004 0.23081 0.23604 0.23807 Eigenvalues --- 0.23871 0.24248 0.24608 0.24929 0.25025 Eigenvalues --- 0.25112 0.25720 0.25848 0.25986 0.26430 Eigenvalues --- 0.28547 0.28969 0.32861 0.33667 0.34648 Eigenvalues --- 0.34913 0.35432 0.35535 0.35783 0.35842 Eigenvalues --- 0.35876 0.35913 0.35954 0.36140 0.36326 Eigenvalues --- 0.36409 0.36466 0.36684 0.38298 0.40652 Eigenvalues --- 0.41177 0.41471 0.42333 0.42554 0.42971 Eigenvalues --- 0.43875 0.45387 0.45828 0.46290 0.46616 Eigenvalues --- 0.46992 0.47135 0.47533 0.47824 0.49882 Eigenvalues --- 0.50094 0.52044 0.52360 0.52552 0.53541 Eigenvalues --- 0.53788 0.55026 0.55913 0.57062 0.57745 Eigenvalues --- 0.60400 0.66431 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.12422732D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09975076D-03 Quartic linear search produced a step of -0.03860. Iteration 1 RMS(Cart)= 0.00009426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 -0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 -0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 -0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 -0.00000 -0.00000 2.05593 R21 2.93986 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 -0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 -0.00000 0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 -0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 -0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 -0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 -0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 -0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 -0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 -0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 -0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 -0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 -0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 -0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00001 0.00001 1.94960 A26 1.85624 -0.00000 0.00000 -0.00001 -0.00001 1.85622 A27 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 -0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 -0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 -0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 -0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 -0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 -0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 -0.00000 0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22989 0.00000 -0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 -0.00000 -0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 -0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 -0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07173 -0.00000 -0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 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D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 -0.00000 0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01282 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04082 0.00000 0.00000 0.00001 0.00001 -3.04081 D14 0.00595 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 -0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 -0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 -0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 -0.00000 -0.00001 -0.00001 3.03166 D19 -0.11281 -0.00000 -0.00000 -0.00001 -0.00001 -0.11281 D20 1.75925 -0.00000 -0.00000 -0.00001 -0.00001 1.75923 D21 -0.34832 -0.00000 -0.00000 -0.00002 -0.00002 -0.34834 D22 -2.44094 -0.00000 -0.00000 -0.00002 -0.00002 -2.44096 D23 -1.24443 -0.00000 -0.00000 -0.00001 -0.00001 -1.24443 D24 2.93119 -0.00000 -0.00000 -0.00001 -0.00001 2.93118 D25 0.83857 -0.00000 -0.00000 -0.00001 -0.00001 0.83857 D26 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08114 -0.00000 0.00000 -0.00001 -0.00001 -3.08115 D28 -0.00649 0.00000 -0.00000 0.00001 0.00001 -0.00648 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21164 0.00000 -0.00000 0.00001 0.00001 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94734 0.00000 -0.00000 0.00001 0.00001 -2.94733 D33 -2.99354 -0.00000 0.00000 0.00001 0.00001 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86933 0.00000 0.00000 0.00001 0.00001 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00001 0.00001 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23523 0.00000 0.00000 0.00001 0.00001 1.23525 D39 -0.06874 0.00000 -0.00000 0.00001 0.00001 -0.06873 D40 -3.12360 0.00000 0.00000 0.00001 0.00001 -3.12359 D41 1.95886 -0.00000 -0.00000 0.00002 0.00002 1.95887 D42 -1.09600 -0.00000 0.00000 0.00001 0.00001 -1.09599 D43 -2.21063 0.00000 -0.00000 0.00002 0.00002 -2.21061 D44 1.01770 0.00000 0.00000 0.00001 0.00001 1.01771 D45 0.10508 -0.00000 -0.00000 -0.00003 -0.00003 0.10505 D46 -3.02658 0.00000 -0.00000 -0.00001 -0.00001 -3.02660 D47 -1.94501 -0.00000 -0.00000 -0.00004 -0.00004 -1.94504 D48 1.20651 -0.00000 -0.00000 -0.00002 -0.00002 1.20649 D49 2.24408 -0.00000 -0.00000 -0.00004 -0.00004 2.24404 D50 -0.88758 -0.00000 -0.00000 -0.00002 -0.00002 -0.88760 D51 -3.08647 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00566 -0.00000 0.00000 -0.00001 -0.00001 -0.00567 D53 -0.02855 -0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 -0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 -0.00000 0.00000 0.00000 0.04025 D56 3.13498 -0.00000 -0.00000 0.00001 0.00000 3.13499 D57 -3.01604 -0.00000 -0.00000 0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 -0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10146 -0.00000 -0.00000 -0.00000 -0.00000 -3.10147 D64 0.08385 -0.00000 -0.00000 0.00000 0.00000 0.08386 D65 0.08754 -0.00000 -0.00000 0.00000 0.00000 0.08754 D66 -3.01033 -0.00000 -0.00000 0.00001 0.00001 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00001 -0.00001 3.05721 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04432 0.00000 0.00000 -0.00000 -0.00000 -0.04432 D71 0.08629 0.00000 0.00000 0.00002 0.00002 0.08631 D72 -3.11484 0.00000 0.00000 0.00003 0.00003 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01696 0.00000 0.00000 0.00001 0.00001 0.01697 D75 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D77 -3.13292 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D79 -3.08781 -0.00000 0.00000 -0.00012 -0.00012 -3.08792 D80 0.05484 -0.00000 0.00000 -0.00011 -0.00011 0.05473 D81 0.06418 -0.00000 0.00000 -0.00012 -0.00012 0.06406 D82 -3.07636 -0.00000 0.00000 -0.00011 -0.00011 -3.07647 D83 -3.13844 0.00000 -0.00000 0.00000 0.00000 -3.13843 D84 0.00774 0.00000 0.00000 -0.00001 -0.00001 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13491 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D90 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13645 0.00000 -0.00000 0.00001 0.00001 3.13646 D94 -0.00386 0.00000 -0.00000 0.00001 0.00001 -0.00385 D95 -0.00096 0.00000 -0.00000 0.00000 0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 -0.00000 0.00000 0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000554 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-5.062770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343868 7.762155 2 9 0 -0.194147 7.364221 1.411655 3 9 0 2.990899 10.101069 4.849362 4 8 0 2.755036 5.899291 5.089552 5 1 0 1.811855 5.708088 5.018061 6 7 0 4.878214 6.224138 1.533833 7 7 0 4.822153 8.232169 2.564839 8 7 0 4.703248 7.230536 3.464207 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130821 9.169711 15.926177 11 6 0 4.928103 7.576311 1.427610 12 6 0 4.727039 6.045455 2.830638 13 6 0 4.437069 7.514193 4.849668 14 6 0 2.941343 7.292352 5.172519 15 6 0 2.057301 8.057103 4.145942 16 6 0 1.276684 7.346068 3.235626 17 6 0 0.554569 8.056641 2.294460 18 6 0 0.537561 9.448277 2.270517 19 6 0 1.343658 10.155484 3.146265 20 6 0 2.095176 9.442864 4.036698 21 6 0 2.586658 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084070 26 6 0 1.083633 6.438358 12.146931 27 6 0 0.720989 6.909011 13.395074 28 6 0 0.549527 8.281512 13.593652 29 6 0 0.744416 9.176053 12.536860 30 6 0 1.106486 8.695392 11.293630 31 6 0 0.174140 8.771630 14.881317 32 1 0 5.052636 8.090691 0.489248 33 1 0 4.634910 5.108477 3.351426 34 1 0 1.258512 6.267438 3.203584 35 1 0 -0.148511 9.934284 1.583069 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985835 38 1 0 1.216627 5.374964 12.012063 39 1 0 0.571500 6.221786 14.214439 40 1 0 0.611022 10.235975 12.695432 41 1 0 1.258788 9.376372 10.469774 42 1 0 4.715258 8.544902 5.033076 43 1 0 5.022914 6.850458 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779075 4.936661 4.215241 0.000000 5 H 2.800094 4.446682 4.551581 0.965018 0.000000 6 N 6.823576 5.200343 5.439236 4.154101 4.669981 7 N 6.485006 5.219812 3.473518 4.011168 4.631542 8 N 5.303898 5.311809 3.618115 2.865221 3.618351 9 N 2.598239 7.655600 4.713875 4.189950 4.253849 10 N 9.320865 14.626522 11.545925 11.681449 11.607920 11 C 7.236776 5.126663 4.672853 4.576509 5.108091 12 C 5.570425 5.288736 4.851540 3.002142 3.660183 13 C 4.248345 5.769799 2.963670 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517679 16 C 5.041214 2.343191 3.623908 2.777720 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062620 2.369879 3.618764 5.045736 4.812675 19 C 6.726810 3.628342 2.370001 4.887078 4.847903 20 C 5.540753 4.056181 1.376945 3.755107 3.871938 21 C 2.802502 5.816578 2.843696 2.389700 2.694597 22 C 1.766739 6.670957 4.151624 2.852400 2.983513 23 C 1.677479 8.415289 6.560758 4.408101 4.360438 24 C 2.557224 8.556801 6.030004 4.879617 4.868849 25 C 3.983334 9.784017 7.036723 6.335832 6.300103 26 C 4.663309 10.850626 8.384964 7.272604 7.203081 27 C 6.038812 12.026929 9.400580 8.610376 8.532675 28 C 6.743294 12.239098 9.259249 9.102690 9.041944 29 C 6.300868 11.310784 8.062255 8.381059 8.348565 30 C 4.997427 10.055699 6.859703 7.001891 6.986007 31 C 8.165363 13.547997 10.504364 10.525684 10.457113 32 H 8.269674 5.376553 5.225225 5.589632 6.057194 33 H 5.027576 5.671938 5.465580 2.679626 3.332693 34 H 4.752287 2.554243 4.517353 2.435569 1.977724 35 H 8.057741 2.576178 4.533473 6.083353 5.788173 36 H 3.748005 6.102507 2.178105 3.367574 3.651524 37 H 2.408440 9.186397 7.624838 5.178450 5.086393 38 H 4.369988 10.877319 8.762898 7.110751 7.027185 39 H 6.720497 12.876438 10.421468 9.388045 9.293854 40 H 7.134598 11.671285 8.200172 9.014046 8.993653 41 H 4.954031 9.391980 5.925742 6.578422 6.594192 42 H 4.883996 6.213772 2.329984 3.293162 4.059247 43 H 3.905050 6.636987 3.885334 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875114 6.017511 0.000000 10 N 15.521160 14.280627 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349731 2.454885 3.765981 11.340363 15 C 4.259158 3.189819 2.854648 4.635999 12.033275 16 C 4.138339 3.715573 3.436123 5.578498 12.897939 17 C 4.757155 4.279741 4.388883 6.619440 13.694247 18 C 5.457018 4.463549 4.867877 6.859756 13.674846 19 C 5.527070 4.017104 4.465787 6.152009 12.902403 20 C 4.936581 3.326944 3.467591 5.038950 12.099149 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454948 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271312 8.354487 2.431122 5.370319 26 C 11.273091 10.440822 9.440278 3.704945 4.818495 27 C 12.587320 11.656083 10.704386 4.843996 3.498975 28 C 12.977272 11.827616 10.998346 5.044029 2.586975 29 C 12.118940 10.814807 10.088133 4.204656 3.500507 30 C 10.751125 9.498029 8.739701 2.823623 4.818340 31 C 14.379617 13.175382 12.378942 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986501 4.119187 3.586320 5.784566 13.123179 35 H 6.247846 5.344957 5.864171 7.792319 14.363483 36 H 6.181467 4.673314 4.143847 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132010 10.507782 9.416237 4.059950 5.615693 39 H 13.391997 12.562757 11.560987 5.803239 3.480454 40 H 12.604962 11.152479 10.535393 4.841802 3.482092 41 H 10.143366 8.746129 8.096103 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875194 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198104 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846814 5.426293 5.059532 4.341405 2.786072 19 C 4.738582 5.332844 4.409897 3.854325 2.431428 20 C 4.279817 4.463594 3.140885 2.575032 1.390577 21 C 5.592064 4.604119 2.498338 1.472222 2.424346 22 C 6.771619 5.504607 3.565836 2.556293 3.607202 23 C 8.789345 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610225 5.670958 4.773294 5.745911 25 C 10.326079 9.035675 6.991300 6.140951 7.020058 26 C 11.444594 10.011099 8.102654 7.267931 8.220960 27 C 12.702964 11.331438 9.338065 8.525687 9.415428 28 C 12.949202 11.759849 9.599950 8.809922 9.569899 29 C 11.978224 10.948638 8.688521 7.912543 8.566401 30 C 10.639335 9.578769 7.349331 6.542418 7.238847 31 C 14.318911 13.167376 10.972133 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281720 3.495576 3.790411 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903947 2.186798 2.666173 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430295 9.852468 8.139254 7.309610 8.353230 39 H 13.576366 12.119840 10.213319 9.408432 10.341693 40 H 12.356166 11.481125 9.143455 8.407707 8.940525 41 H 9.922944 9.026637 6.719731 5.935911 6.509143 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973445 4.271090 2.989937 22 C 4.494307 5.664448 6.081478 5.487700 4.281429 23 C 6.429807 7.627410 8.222201 7.786729 6.640633 24 C 6.543785 7.632532 7.996970 7.391720 6.289235 25 C 7.848475 8.849791 9.096227 8.427987 7.404185 26 C 8.959495 9.998496 10.339311 9.741490 8.707822 27 C 10.184016 11.161021 11.412155 10.768722 9.792242 28 C 10.425570 11.301431 11.383097 10.643793 9.750547 29 C 9.494478 10.305139 10.272035 9.460531 8.610953 30 C 8.171968 9.038677 9.072325 8.280560 7.362017 31 C 11.784309 12.612887 12.634169 11.874101 11.033889 32 H 4.728093 4.846911 5.040025 5.007956 4.812415 33 H 4.037067 5.143737 6.065517 6.028823 5.070184 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947882 4.854817 4.842487 3.900728 2.686901 37 H 7.286102 8.491304 9.164416 8.798788 7.666213 38 H 8.995260 10.102550 10.580677 10.073325 8.995894 39 H 11.058735 12.060385 12.372093 11.771775 10.783476 40 H 9.913758 10.626990 10.454890 9.577569 8.820738 41 H 7.513677 8.311040 8.231231 7.365324 6.487560 42 H 4.061012 5.004973 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469543 4.169076 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403358 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397112 27 C 7.201026 5.971505 4.393686 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537628 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773296 7.727945 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669677 7.266767 8.715780 34 H 3.878633 4.599907 6.240406 6.583532 7.951008 35 H 6.010248 7.079622 9.171225 8.915225 9.955936 36 H 1.080695 2.083306 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184108 4.827383 2.704206 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902697 4.610800 3.394531 41 H 4.465607 3.770961 4.061454 2.659496 2.142549 42 H 2.684541 3.865649 6.051514 5.869767 7.065003 43 H 2.813104 3.526461 5.232349 5.432888 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425166 13.664548 13.857843 12.840706 11.518352 33 H 9.578155 10.928658 11.474394 10.772805 9.401827 34 H 8.946689 10.225802 10.607200 9.789504 8.447895 35 H 11.195305 12.224229 12.143847 11.016251 9.869391 36 H 6.234843 7.305210 7.293869 6.206432 4.909566 37 H 2.874544 4.204844 5.250209 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260336 9.410278 9.523978 8.513091 7.227754 43 H 7.752981 9.007015 9.373239 8.572318 7.246857 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992343 5.008717 3.572830 0.000000 35 H 13.352875 5.625585 7.021155 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511863 5.828264 37 H 6.580263 10.666333 7.292047 6.988257 10.098553 38 H 4.566917 12.444493 9.314629 8.853676 11.463635 39 H 2.665394 14.558648 11.651429 11.032362 13.185316 40 H 2.667071 13.165147 11.392689 10.308429 11.142375 41 H 4.583000 10.754401 8.960134 7.903353 9.014726 42 H 10.847166 4.578919 3.826672 4.525812 6.122841 43 H 10.749335 5.144598 2.779298 4.438686 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201787 0.000000 39 H 8.302148 4.644993 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671268 7.020148 8.425864 10.337554 8.855291 43 H 3.371981 6.051337 7.701058 9.821678 9.108225 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739920 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759855486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407939136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000125 -0.000069 0.000040 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1762 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3370 2669. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000000118 -0.000000481 2 9 -0.000001830 0.000002707 0.000000640 3 9 0.000000901 -0.000000040 0.000000320 4 8 -0.000001452 0.000000064 -0.000000537 5 1 -0.000001757 0.000000682 -0.000000344 6 7 -0.000002434 -0.000000338 -0.000001237 7 7 -0.000000928 -0.000000600 -0.000000600 8 7 -0.000001150 -0.000000786 -0.000000984 9 7 0.000000725 -0.000000272 0.000000075 10 7 0.000003727 -0.000000781 0.000001016 11 6 -0.000001707 -0.000000384 -0.000000842 12 6 -0.000002201 -0.000000479 -0.000001030 13 6 -0.000000659 -0.000000882 -0.000000670 14 6 -0.000000913 0.000000074 -0.000000164 15 6 -0.000000567 0.000000617 0.000000118 16 6 -0.000001215 0.000001415 0.000000230 17 6 -0.000001098 0.000002175 0.000000609 18 6 -0.000000325 0.000001975 0.000000904 19 6 0.000000374 0.000001424 0.000000839 20 6 0.000000231 0.000000730 0.000000540 21 6 -0.000000020 -0.000000276 -0.000000140 22 6 -0.000000027 -0.000000196 -0.000000263 23 6 -0.000000514 -0.000000458 -0.000000447 24 6 0.000000287 -0.000000328 0.000000010 25 6 0.000001137 -0.000000411 0.000000209 26 6 0.000000881 -0.000000617 0.000000072 27 6 0.000001555 -0.000000630 0.000000278 28 6 0.000002480 -0.000000689 0.000000588 29 6 0.000002651 -0.000000481 0.000000822 30 6 0.000002018 -0.000000424 0.000000541 31 6 0.000003061 -0.000000632 0.000001029 32 1 -0.000001634 -0.000000218 -0.000000777 33 1 -0.000002562 -0.000000658 -0.000001347 34 1 -0.000001931 0.000001460 -0.000000056 35 1 -0.000000214 0.000002669 0.000001251 36 1 0.000000738 -0.000000221 0.000000207 37 1 -0.000000823 -0.000000434 -0.000000495 38 1 0.000000259 -0.000000653 -0.000000255 39 1 0.000001396 -0.000000778 0.000000176 40 1 0.000003361 -0.000000429 0.000001114 41 1 0.000002170 -0.000000302 0.000000697 42 1 -0.000000023 -0.000001101 -0.000000542 43 1 -0.000000859 -0.000001377 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 52 DE= -6.59D-11 DEPred=-5.06D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00097 0.00338 0.00528 0.00619 0.00975 Eigenvalues --- 0.01172 0.01349 0.01498 0.01627 0.01840 Eigenvalues --- 0.01866 0.01905 0.02010 0.02112 0.02123 Eigenvalues --- 0.02127 0.02155 0.02184 0.02188 0.02221 Eigenvalues --- 0.02226 0.02236 0.02254 0.02258 0.02289 Eigenvalues --- 0.02325 0.02458 0.02482 0.02502 0.02555 Eigenvalues --- 0.02680 0.03616 0.04696 0.05333 0.05502 Eigenvalues --- 0.05667 0.06431 0.06494 0.07214 0.07378 Eigenvalues --- 0.07963 0.08349 0.09146 0.11915 0.12751 Eigenvalues --- 0.14286 0.15768 0.15889 0.15961 0.15991 Eigenvalues --- 0.16004 0.16005 0.16017 0.16059 0.16105 Eigenvalues --- 0.16135 0.16682 0.19917 0.21727 0.22106 Eigenvalues --- 0.22974 0.23006 0.23109 0.23647 0.23830 Eigenvalues --- 0.23883 0.24301 0.24598 0.24933 0.25026 Eigenvalues --- 0.25153 0.25760 0.25864 0.26027 0.26429 Eigenvalues --- 0.28558 0.28997 0.32941 0.33907 0.34723 Eigenvalues --- 0.34928 0.35442 0.35536 0.35782 0.35842 Eigenvalues --- 0.35877 0.35922 0.35957 0.36153 0.36328 Eigenvalues --- 0.36416 0.36471 0.36761 0.38306 0.40785 Eigenvalues --- 0.41202 0.41457 0.42421 0.42576 0.42971 Eigenvalues --- 0.43843 0.45388 0.45823 0.46284 0.46620 Eigenvalues --- 0.46984 0.47131 0.47525 0.47795 0.49901 Eigenvalues --- 0.50151 0.52047 0.52292 0.52556 0.53482 Eigenvalues --- 0.53874 0.54998 0.55868 0.57071 0.57756 Eigenvalues --- 0.60536 0.67071 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.17708014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.68164411D-04 Quartic linear search produced a step of -0.03291. Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 0.00000 2.66057 R7 2.56484 -0.00000 -0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 -0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 -0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 -0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 -0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 -0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 -0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 -0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 -0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 -0.00000 0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 -0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 -0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 0.00000 2.04027 A1 1.55285 0.00000 -0.00000 0.00000 0.00000 1.55285 A2 1.90683 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 -0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 -0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 -0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 -0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 -0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 -0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 0.00000 -0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 -0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 -0.00000 -0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 -0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 -0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 -0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 -0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 -0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 -0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 -0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 -0.00000 0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 -0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 -0.00000 0.00000 0.00000 2.10338 A59 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 -0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 -0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 -0.00000 0.00000 0.00000 -0.00578 D2 3.08076 -0.00000 -0.00000 0.00000 -0.00000 3.08076 D3 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 -0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 -0.00000 0.00000 0.00000 -2.84921 D6 -0.76899 -0.00000 -0.00000 0.00000 0.00000 -0.76898 D7 1.31452 0.00000 -0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 -0.00000 -0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 -0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 -0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 -0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 -0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 -0.00000 -0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 0.00000 -0.00000 0.00000 0.00000 1.21165 D31 -0.89064 -0.00000 -0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 -0.00000 -0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 -0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 -0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 -0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 -0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 -0.00000 0.00000 0.00000 -2.99125 D38 1.23525 -0.00000 -0.00000 -0.00000 -0.00000 1.23525 D39 -0.06873 -0.00000 -0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 -0.00000 -0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 -0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 -0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 -0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 -0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88760 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 -0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 -0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 -0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 -0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 -0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 -0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 -0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 -0.00000 0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 -0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 -0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 0.00000 0.00000 -0.00000 -0.00000 -0.04432 D71 0.08631 -0.00000 -0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 -0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 -0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 -0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D79 -3.08792 0.00000 0.00000 -0.00001 -0.00000 -3.08793 D80 0.05473 0.00000 0.00000 -0.00001 -0.00000 0.05473 D81 0.06406 -0.00000 0.00000 -0.00001 -0.00000 0.06406 D82 -3.07647 -0.00000 0.00000 -0.00001 -0.00000 -3.07647 D83 -3.13843 0.00000 -0.00000 0.00000 0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 -0.00000 0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 -0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D103 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000006 0.000004 NO Predicted change in Energy=-1.233614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233532 5.343868 7.762154 2 9 0 -0.194138 7.364217 1.411643 3 9 0 2.990889 10.101069 4.849364 4 8 0 2.755033 5.899291 5.089552 5 1 0 1.811852 5.708087 5.018058 6 7 0 4.878221 6.224141 1.533836 7 7 0 4.822154 8.232172 2.564843 8 7 0 4.703249 7.230538 3.464210 9 7 0 1.900216 7.716738 8.766760 10 7 0 -0.130809 9.169710 15.926182 11 6 0 4.928108 7.576313 1.427614 12 6 0 4.727043 6.045457 2.830641 13 6 0 4.437065 7.514194 4.849670 14 6 0 2.941338 7.292352 5.172518 15 6 0 2.057297 8.057102 4.145939 16 6 0 1.276686 7.346066 3.235619 17 6 0 0.554573 8.056638 2.294451 18 6 0 0.537560 9.448274 2.270510 19 6 0 1.343652 10.155482 3.146262 20 6 0 2.095169 9.442863 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620885 23 6 0 1.795478 5.502637 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083630 6.438358 12.146931 27 6 0 0.720989 6.909011 13.395075 28 6 0 0.549532 8.281512 13.593655 29 6 0 0.744425 9.176053 12.536864 30 6 0 1.106491 8.695392 11.293633 31 6 0 0.174148 8.771630 14.881321 32 1 0 5.052643 8.090693 0.489253 33 1 0 4.634913 5.108479 3.351429 34 1 0 1.258517 6.267436 3.203575 35 1 0 -0.148510 9.934281 1.583060 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646891 4.628550 9.985836 38 1 0 1.216620 5.374964 12.012062 39 1 0 0.571498 6.221785 14.214439 40 1 0 0.611034 10.235976 12.695438 41 1 0 1.258795 9.376374 10.469778 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823577 5.200340 5.439239 4.154103 4.669982 7 N 6.485006 5.219809 3.473521 4.011169 4.631543 8 N 5.303899 5.311808 3.618118 2.865222 3.618352 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545923 11.681450 11.607926 11 C 7.236778 5.126660 4.672856 4.576511 5.108092 12 C 5.570426 5.288734 4.851542 3.002144 3.660184 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479207 17 C 6.330387 1.348839 4.079573 4.160380 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812675 19 C 6.726810 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151622 2.852400 2.983515 23 C 1.677479 8.415296 6.560757 4.408102 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036720 6.335832 6.300108 26 C 4.663308 10.850636 8.384961 7.272604 7.203085 27 C 6.038812 12.026941 9.400578 8.610376 8.532679 28 C 6.743294 12.239113 9.259247 9.102691 9.041949 29 C 6.300868 11.310800 8.062253 8.381060 8.348571 30 C 4.997427 10.055714 6.859700 7.001892 6.986012 31 C 8.165362 13.548014 10.504361 10.525684 10.457118 32 H 8.269676 5.376550 5.225228 5.589634 6.057196 33 H 5.027578 5.671937 5.465582 2.679628 3.332695 34 H 4.752292 2.554243 4.517353 2.435570 1.977726 35 H 8.057743 2.576178 4.533473 6.083353 5.788173 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877327 8.762896 7.110750 7.027187 39 H 6.720497 12.876449 10.421465 9.388045 9.293858 40 H 7.134599 11.671303 8.200170 9.014048 8.993659 41 H 4.954032 9.391996 5.925739 6.578423 6.594198 42 H 4.883995 6.213770 2.329985 3.293161 4.059247 43 H 3.905049 6.636986 3.885336 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875112 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204861 1.344021 6.783925 14.312682 13 C 3.585194 2.425741 1.439033 4.671212 12.095260 14 C 4.258239 3.349731 2.454886 3.765981 11.340364 15 C 4.259160 3.189820 2.854649 4.636001 12.033280 16 C 4.138338 3.715571 3.436122 5.578504 12.897949 17 C 4.757154 4.279740 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867878 6.859761 13.674856 19 C 5.527073 4.017107 4.465790 6.152011 12.902408 20 C 4.936584 3.326947 3.467593 5.038950 12.099151 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935404 6.808961 2.298151 7.752033 24 C 8.845133 7.970455 6.993355 1.333174 6.837658 25 C 10.265076 9.271310 8.354485 2.431122 5.370319 26 C 11.273091 10.440821 9.440276 3.704946 4.818495 27 C 12.587319 11.656081 10.704384 4.843996 3.498975 28 C 12.977271 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814805 10.088130 4.204657 3.500507 30 C 10.751124 9.498026 8.739698 2.823623 4.818340 31 C 14.379616 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047424 34 H 3.986498 4.119184 3.586317 5.784573 13.123191 35 H 6.247847 5.344958 5.864172 7.792324 14.363496 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839656 7.657888 3.329748 7.685705 38 H 11.132009 10.507781 9.416236 4.059950 5.615693 39 H 13.391996 12.562755 11.560985 5.803239 3.480454 40 H 12.604961 11.152476 10.535390 4.841803 3.482092 41 H 10.143365 8.746126 8.096100 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709522 3.552664 2.554511 1.394133 17 C 4.484409 4.662816 4.679438 3.816287 2.384573 18 C 4.846815 5.426294 5.059533 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431429 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565834 2.556293 3.607203 23 C 8.789346 7.190227 5.611641 4.708012 5.824306 24 C 8.969820 7.610224 5.670955 4.773294 5.745913 25 C 10.326078 9.035674 6.991297 6.140951 7.020061 26 C 11.444593 10.011098 8.102651 7.267931 8.220962 27 C 12.702963 11.331436 9.338062 8.525687 9.415431 28 C 12.949201 11.759847 9.599946 8.809922 9.569903 29 C 11.978223 10.948637 8.688516 7.912544 8.566406 30 C 10.639334 9.578767 7.349327 6.542418 7.238852 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518605 5.651501 6.784378 38 H 11.430294 9.852467 8.139252 7.309609 8.353232 39 H 13.576365 12.119839 10.213316 9.408432 10.341696 40 H 12.356164 11.481123 9.143449 8.407708 8.940531 41 H 9.922943 9.026635 6.719726 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664451 6.081481 5.487701 4.281429 23 C 6.429813 7.627416 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996975 7.391722 6.289236 25 C 7.848483 8.849799 9.096233 8.427990 7.404186 26 C 8.959502 9.998504 10.339317 9.741492 8.707822 27 C 10.184024 11.161030 11.412162 10.768726 9.792243 28 C 10.425580 11.301443 11.383106 10.643797 9.750549 29 C 9.494488 10.305152 10.272046 9.460537 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784320 12.612899 12.634179 11.874106 11.033892 32 H 4.728092 4.846910 5.040027 5.007960 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666213 38 H 8.995265 10.102556 10.580681 10.073326 8.995894 39 H 11.058742 12.060393 12.372099 11.771777 10.783477 40 H 9.913770 10.627004 10.454903 9.577576 8.820742 41 H 7.513688 8.311052 8.231242 7.365330 6.487563 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315426 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960321 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010250 7.079625 9.171230 8.915231 9.955944 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184108 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902698 4.610800 3.394531 41 H 4.465607 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526459 5.232347 5.432884 6.754620 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425165 13.664547 13.857842 12.840705 11.518351 33 H 9.578154 10.928657 11.474392 10.772803 9.401825 34 H 8.946698 10.225811 10.607211 9.789516 8.447906 35 H 11.195312 12.224237 12.143859 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909565 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260332 9.410273 9.523972 8.513084 7.227747 43 H 7.752977 9.007010 9.373232 8.572310 7.246850 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992355 5.008713 3.572828 0.000000 35 H 13.352888 5.625586 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988265 10.098558 38 H 4.566918 12.444492 9.314628 8.853683 11.463639 39 H 2.665394 14.558648 11.651428 11.032371 13.185324 40 H 2.667071 13.165146 11.392687 10.308443 11.142390 41 H 4.583000 10.754400 8.960133 7.903366 9.014739 42 H 10.847160 4.578920 3.826672 4.525811 6.122841 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302147 4.644993 2.446172 0.000000 40 H 6.530861 6.313332 4.946026 4.292162 0.000000 41 H 4.103937 4.788177 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425861 10.337550 8.855284 43 H 3.371978 6.051334 7.701054 9.821673 9.108217 41 42 43 41 H 0.000000 42 H 6.495854 0.000000 43 H 6.739912 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757560083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405643775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3370 2669. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001111 -0.000000162 -0.000000515 2 9 -0.000001839 0.000002693 0.000000630 3 9 0.000000938 0.000000069 0.000000415 4 8 -0.000001664 0.000000062 -0.000000606 5 1 -0.000001674 0.000000626 -0.000000352 6 7 -0.000002483 -0.000000400 -0.000001185 7 7 -0.000000917 -0.000000630 -0.000000570 8 7 -0.000001303 -0.000000694 -0.000000897 9 7 0.000000656 -0.000000421 -0.000000122 10 7 0.000003699 -0.000000781 0.000001005 11 6 -0.000001672 -0.000000335 -0.000000848 12 6 -0.000002148 -0.000000512 -0.000001070 13 6 -0.000000664 -0.000000843 -0.000000695 14 6 -0.000000773 0.000000172 -0.000000039 15 6 -0.000000544 0.000000489 0.000000113 16 6 -0.000001192 0.000001519 0.000000308 17 6 -0.000001117 0.000001941 0.000000653 18 6 -0.000000483 0.000001745 0.000000752 19 6 0.000000412 0.000002270 0.000000833 20 6 0.000000380 0.000000213 0.000000546 21 6 -0.000000022 -0.000000314 0.000000050 22 6 0.000000015 0.000000001 -0.000000243 23 6 -0.000000471 -0.000000473 -0.000000519 24 6 0.000000482 -0.000000188 -0.000000058 25 6 0.000001088 -0.000000422 0.000000257 26 6 0.000000895 -0.000000623 0.000000086 27 6 0.000001575 -0.000000722 0.000000278 28 6 0.000002474 -0.000000645 0.000000577 29 6 0.000002671 -0.000000456 0.000000745 30 6 0.000001991 -0.000000388 0.000000568 31 6 0.000003088 -0.000000625 0.000001070 32 1 -0.000001661 -0.000000215 -0.000000770 33 1 -0.000002577 -0.000000649 -0.000001352 34 1 -0.000001925 0.000001442 -0.000000026 35 1 -0.000000212 0.000002693 0.000001250 36 1 0.000000701 -0.000000339 0.000000157 37 1 -0.000000862 -0.000000434 -0.000000521 38 1 0.000000231 -0.000000641 -0.000000235 39 1 0.000001397 -0.000000771 0.000000168 40 1 0.000003344 -0.000000434 0.000001110 41 1 0.000002155 -0.000000314 0.000000703 42 1 0.000000011 -0.000001144 -0.000000578 43 1 -0.000000888 -0.000001360 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003699 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000078 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 53 DE= 1.05D-11 DEPred=-1.23D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00108 0.00314 0.00525 0.00618 0.00981 Eigenvalues --- 0.01171 0.01349 0.01506 0.01626 0.01837 Eigenvalues --- 0.01867 0.01898 0.01996 0.02108 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02218 Eigenvalues --- 0.02225 0.02236 0.02254 0.02259 0.02290 Eigenvalues --- 0.02335 0.02425 0.02484 0.02502 0.02516 Eigenvalues --- 0.02681 0.03605 0.04702 0.05334 0.05506 Eigenvalues --- 0.05688 0.06418 0.06514 0.07248 0.07380 Eigenvalues --- 0.07961 0.08349 0.09150 0.12058 0.12759 Eigenvalues --- 0.14350 0.15755 0.15899 0.15959 0.15998 Eigenvalues --- 0.16004 0.16005 0.16018 0.16064 0.16113 Eigenvalues --- 0.16141 0.16636 0.19847 0.21710 0.22104 Eigenvalues --- 0.22956 0.23003 0.23135 0.23675 0.23812 Eigenvalues --- 0.23901 0.24325 0.24600 0.24937 0.25028 Eigenvalues --- 0.25158 0.25769 0.25858 0.26039 0.26436 Eigenvalues --- 0.28579 0.29020 0.32966 0.33926 0.34746 Eigenvalues --- 0.34934 0.35451 0.35538 0.35784 0.35843 Eigenvalues --- 0.35878 0.35923 0.35958 0.36157 0.36327 Eigenvalues --- 0.36423 0.36478 0.36770 0.38299 0.40814 Eigenvalues --- 0.41185 0.41479 0.42551 0.42622 0.42973 Eigenvalues --- 0.43971 0.45386 0.45881 0.46311 0.46602 Eigenvalues --- 0.46993 0.47139 0.47543 0.47765 0.49939 Eigenvalues --- 0.50269 0.52169 0.52296 0.52554 0.53604 Eigenvalues --- 0.53874 0.55057 0.55978 0.57192 0.57787 Eigenvalues --- 0.60566 0.67191 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.66151387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07719115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58104 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 -0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 -0.00000 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0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94732 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18738 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 -0.00000 0.00000 0.00000 0.00000 -0.86931 D36 -0.88897 0.00000 0.00000 0.00000 0.00000 -0.88896 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23525 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 0.00000 0.00000 0.00001 0.00001 -0.06873 D40 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00001 0.00001 1.95888 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00001 0.00001 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01772 D45 0.10505 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0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 -0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 0.00000 0.00000 0.00001 0.00001 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11481 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08793 -0.00000 0.00000 0.00002 0.00002 -3.08791 D80 0.05473 0.00000 0.00000 0.00002 0.00002 0.05475 D81 0.06406 0.00000 0.00000 0.00002 0.00002 0.06408 D82 -3.07647 0.00000 0.00000 0.00002 0.00002 -3.07645 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000018 0.000004 NO Predicted change in Energy=-5.681529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343868 7.762154 2 9 0 -0.194163 7.364229 1.411676 3 9 0 2.990917 10.101064 4.849361 4 8 0 2.755041 5.899289 5.089553 5 1 0 1.811859 5.708088 5.018060 6 7 0 4.878208 6.224137 1.533824 7 7 0 4.822155 8.232166 2.564835 8 7 0 4.703251 7.230531 3.464201 9 7 0 1.900231 7.716739 8.766760 10 7 0 -0.130840 9.169711 15.926170 11 6 0 4.928099 7.576309 1.427604 12 6 0 4.727037 6.045452 2.830630 13 6 0 4.437077 7.514186 4.849663 14 6 0 2.941351 7.292349 5.172519 15 6 0 2.057306 8.057102 4.145947 16 6 0 1.276681 7.346071 3.235636 17 6 0 0.554562 8.056646 2.294476 18 6 0 0.537557 9.448282 2.270534 19 6 0 1.343663 10.155488 3.146276 20 6 0 2.095185 9.442864 4.036702 21 6 0 2.586671 7.821010 6.499981 22 6 0 2.230713 7.104947 7.620886 23 6 0 1.795481 5.502638 9.373624 24 6 0 1.660194 6.848035 9.749149 25 6 0 1.278862 7.323875 11.084068 26 6 0 1.083646 6.438361 12.146931 27 6 0 0.720997 6.909014 13.395073 28 6 0 0.549518 8.281513 13.593648 29 6 0 0.744397 9.176053 12.536853 30 6 0 1.106471 8.695392 11.293624 31 6 0 0.174125 8.771630 14.881311 32 1 0 5.052630 8.090691 0.489243 33 1 0 4.634907 5.108473 3.351417 34 1 0 1.258504 6.267441 3.203593 35 1 0 -0.148518 9.934292 1.583091 36 1 0 2.594682 8.895067 6.619309 37 1 0 1.646887 4.628552 9.985833 38 1 0 1.216654 5.374969 12.012067 39 1 0 0.571517 6.221789 14.214441 40 1 0 0.610990 10.235974 12.695421 41 1 0 1.258765 9.376372 10.469765 42 1 0 4.715270 8.544894 5.033073 43 1 0 5.022922 6.850448 5.482018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092544 0.000000 3 F 5.629289 5.427032 0.000000 4 O 2.779074 4.936662 4.215240 0.000000 5 H 2.800094 4.446677 4.551580 0.965018 0.000000 6 N 6.823580 5.200354 5.439230 4.154103 4.669978 7 N 6.485008 5.219822 3.473511 4.011169 4.631540 8 N 5.303902 5.311817 3.618110 2.865222 3.618350 9 N 2.598239 7.655587 4.713875 4.189949 4.253850 10 N 9.320864 14.626493 11.545929 11.681448 11.607919 11 C 7.236779 5.126676 4.672846 4.576511 5.108089 12 C 5.570429 5.288744 4.851534 3.002144 3.660181 13 C 4.248348 5.769804 2.963666 2.344075 3.190943 14 C 3.317196 4.896995 2.827679 1.407911 1.951793 15 C 4.524340 3.609075 2.354613 2.456295 2.517676 16 C 5.041206 2.343191 3.623907 2.777721 2.479201 17 C 6.330375 1.348839 4.079572 4.160379 3.809782 18 C 7.062611 2.369879 3.618764 5.045737 4.812671 19 C 6.726805 3.628343 2.370001 4.887080 4.847902 20 C 5.540749 4.056181 1.376945 3.755107 3.871936 21 C 2.802501 5.816574 2.843696 2.389700 2.694599 22 C 1.766738 6.670948 4.151623 2.852399 2.983515 23 C 1.677479 8.415273 6.560757 4.408100 4.360437 24 C 2.557224 8.556784 6.030003 4.879615 4.868849 25 C 3.983333 9.783997 7.036723 6.335831 6.300103 26 C 4.663308 10.850610 8.384963 7.272602 7.203083 27 C 6.038811 12.026909 9.400581 8.610374 8.532676 28 C 6.743293 12.239073 9.259251 9.102689 9.041943 29 C 6.300867 11.310754 8.062259 8.381059 8.348563 30 C 4.997427 10.055672 6.859706 7.001890 6.986005 31 C 8.165362 13.547970 10.504367 10.525683 10.457112 32 H 8.269676 5.376567 5.225217 5.589634 6.057192 33 H 5.027582 5.671944 5.465575 2.679628 3.332692 34 H 4.752280 2.554242 4.517353 2.435571 1.977718 35 H 8.057730 2.576178 4.533474 6.083353 5.788169 36 H 3.748004 6.102504 2.178106 3.367574 3.651526 37 H 2.408441 9.186380 7.624838 5.178449 5.086392 38 H 4.369986 10.877309 8.762896 7.110748 7.027188 39 H 6.720496 12.876421 10.421467 9.388043 9.293856 40 H 7.134598 11.671251 8.200177 9.014046 8.993649 41 H 4.954032 9.391949 5.925746 6.578422 6.594188 42 H 4.883998 6.213777 2.329981 3.293161 4.059247 43 H 3.905056 6.636990 3.885332 2.490385 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521165 14.280631 13.506647 7.582449 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438271 12 C 1.317758 2.204861 1.344020 6.783928 14.312691 13 C 3.585194 2.425741 1.439032 4.671216 12.095273 14 C 4.258238 3.349731 2.454885 3.765980 11.340364 15 C 4.259158 3.189820 2.854649 4.635993 12.033268 16 C 4.138345 3.715579 3.436128 5.578489 12.897923 17 C 4.757163 4.279750 4.388889 6.619428 13.694224 18 C 5.457023 4.463556 4.867881 6.859743 13.674822 19 C 5.527073 4.017107 4.465790 6.152000 12.902387 20 C 4.936579 3.326943 3.467590 5.038944 12.099142 21 C 5.697706 4.544427 3.747604 2.370730 9.902368 22 C 6.696072 5.792223 4.838103 1.340349 8.877946 23 C 8.454952 7.935407 6.808966 2.298151 7.752032 24 C 8.845136 7.970457 6.993359 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273093 10.440822 9.440279 3.704945 4.818495 27 C 12.587322 11.656084 10.704389 4.843996 3.498975 28 C 12.977276 11.827619 10.998352 5.044030 2.586976 29 C 12.118945 10.814812 10.088141 4.204658 3.500507 30 C 10.751129 9.498033 8.739708 2.823625 4.818340 31 C 14.379622 13.175386 12.378948 6.440495 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319662 33 H 2.146519 3.226644 2.126152 6.603594 14.047435 34 H 3.986509 4.119195 3.586327 5.784558 13.123163 35 H 6.247852 5.344965 5.864176 7.792305 14.363454 36 H 6.181465 4.673310 4.143844 2.546030 9.701627 37 H 9.188242 8.839660 7.657894 3.329748 7.685703 38 H 11.132009 10.507779 9.416235 4.059949 5.615693 39 H 13.391999 12.562757 11.560988 5.803239 3.480454 40 H 12.604969 11.152486 10.535403 4.841804 3.482092 41 H 10.143372 8.746135 8.096113 2.462943 5.634365 42 H 4.202047 2.490266 2.046718 4.748758 11.938791 43 H 4.000180 3.234101 2.078037 4.614238 11.875208 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198104 1.546171 0.000000 15 C 3.982713 3.592249 2.540331 1.555710 0.000000 16 C 4.081035 3.709528 3.552668 2.554511 1.394133 17 C 4.484420 4.662822 4.679442 3.816287 2.384573 18 C 4.846821 5.426297 5.059535 4.341404 2.786072 19 C 4.738584 5.332846 4.409900 3.854327 2.431430 20 C 4.279815 4.463593 3.140885 2.575032 1.390577 21 C 5.592063 4.604119 2.498338 1.472221 2.424344 22 C 6.771619 5.504609 3.565837 2.556292 3.607197 23 C 8.789348 7.190232 5.611646 4.708011 5.824297 24 C 8.969822 7.610228 5.670961 4.773293 5.745904 25 C 10.326081 9.035680 6.991304 6.140950 7.020051 26 C 11.444594 10.011101 8.102655 7.267929 8.220954 27 C 12.702965 11.331441 9.338068 8.525686 9.415422 28 C 12.949205 11.759855 9.599956 8.809922 9.569892 29 C 11.978228 10.948646 8.688531 7.912544 8.566392 30 C 10.639339 9.578776 7.349341 6.542418 7.238839 31 C 14.318914 13.167383 10.972141 10.203257 10.922681 32 H 1.077320 3.125877 4.441231 5.198838 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281729 3.495583 3.790416 2.785513 2.174627 35 H 5.599670 6.360068 6.128221 5.423205 3.867523 36 H 5.842752 5.198204 2.903945 2.186798 2.666172 37 H 9.628028 7.917820 6.518611 5.651500 6.784370 38 H 11.430292 9.852468 8.139251 7.309606 8.353226 39 H 13.576367 12.119843 10.213320 9.408431 10.341688 40 H 12.356171 11.481134 9.143467 8.407709 8.940516 41 H 9.922949 9.026645 6.719743 5.935913 6.509133 42 H 3.739366 3.331382 1.083230 2.176028 2.844240 43 H 4.119968 2.786651 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811636 2.398621 1.384511 0.000000 20 C 2.389183 2.707485 2.354907 1.365825 0.000000 21 C 3.549308 4.676673 4.973440 4.271088 2.989935 22 C 4.494300 5.664438 6.081469 5.487695 4.281425 23 C 6.429797 7.627396 8.222188 7.786720 6.640627 24 C 6.543774 7.632518 7.996955 7.391710 6.289229 25 C 7.848463 8.849773 9.096209 8.427975 7.404178 26 C 8.959485 9.998483 10.339298 9.741480 8.707816 27 C 10.184005 11.161005 11.412139 10.768712 9.792237 28 C 10.425556 11.301410 11.383075 10.643778 9.750540 29 C 9.494461 10.305115 10.272011 9.460515 8.610945 30 C 8.171952 9.038654 9.072302 8.280544 7.362009 31 C 11.784294 12.612865 12.634146 11.874086 11.033883 32 H 4.728100 4.846921 5.040033 5.007959 4.812413 33 H 4.037070 5.143741 6.065520 6.028825 5.070182 34 H 1.079259 2.126802 3.392361 3.889402 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360939 36 H 3.947880 4.854814 4.842484 3.900726 2.686901 37 H 7.286091 8.491289 9.164402 8.798779 7.666207 38 H 8.995253 10.102541 10.580668 10.073319 8.995890 39 H 11.058726 12.060371 12.372079 11.771766 10.783471 40 H 9.913739 10.626962 10.454862 9.577550 8.820730 41 H 7.513659 8.311013 8.231204 7.365305 6.487551 42 H 4.061016 5.004977 5.089304 4.185899 2.943459 43 H 4.396157 5.619749 6.097612 5.469546 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414313 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394739 6.315426 5.204149 4.250721 2.783344 29 C 6.455535 5.537630 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773298 7.727946 6.606794 5.678706 4.211353 32 H 6.502511 7.732738 9.810161 9.939753 11.272961 33 H 4.633205 5.290976 6.669684 7.266772 8.715786 34 H 3.878631 4.599901 6.240396 6.583522 7.950997 35 H 6.010244 7.079612 9.171210 8.915208 9.955915 36 H 1.080695 2.083305 4.442246 3.854803 4.912647 37 H 4.819351 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827381 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178814 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061454 2.659496 2.142549 42 H 2.684541 3.865649 6.051517 5.869769 7.065007 43 H 2.813105 3.526466 5.232357 5.432896 6.754634 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425165 13.664548 13.857844 12.840708 11.518354 33 H 9.578159 10.928663 11.474401 10.772813 9.401835 34 H 8.946680 10.225791 10.607186 9.789488 8.447879 35 H 11.195288 12.224209 12.143821 11.016220 9.869362 36 H 6.234841 7.305210 7.293870 6.206435 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864516 3.385320 2.139522 1.079662 42 H 8.260336 9.410280 9.523985 8.513101 7.227764 43 H 7.752986 9.007022 9.373251 8.572334 7.246873 31 32 33 34 35 31 C 0.000000 32 H 15.211677 0.000000 33 H 12.894020 4.154534 0.000000 34 H 11.992329 5.008725 3.572836 0.000000 35 H 13.352847 5.625595 7.021158 4.248710 0.000000 36 H 8.610169 6.653287 5.401845 4.511863 5.828261 37 H 6.580261 10.666336 7.292055 6.988246 10.098536 38 H 4.566918 12.444490 9.314630 8.853670 11.463623 39 H 2.665394 14.558648 11.651434 11.032353 13.185299 40 H 2.667071 13.165151 11.392700 10.308411 11.142340 41 H 4.583001 10.754404 8.960144 7.903336 9.014693 42 H 10.847174 4.578920 3.826672 4.525817 6.122846 43 H 10.749348 5.144597 2.779297 4.438689 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516788 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530866 6.313330 4.946026 4.292162 0.000000 41 H 4.103943 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020152 8.425859 10.337553 8.855306 43 H 3.371980 6.051346 7.701056 9.821682 9.108245 41 42 43 41 H 0.000000 42 H 6.495876 0.000000 43 H 6.739940 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355832 0.0584249 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0762094827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0410178516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3223 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3370 2669. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001065 -0.000000397 -0.000000599 2 9 -0.000001774 0.000002752 0.000000707 3 9 0.000000783 -0.000000106 0.000000234 4 8 -0.000001495 -0.000000069 -0.000000605 5 1 -0.000001715 0.000000707 -0.000000303 6 7 -0.000002426 -0.000000363 -0.000001082 7 7 -0.000000953 -0.000000480 -0.000000771 8 7 -0.000001197 -0.000000733 -0.000000805 9 7 0.000000623 -0.000000249 0.000000399 10 7 0.000003688 -0.000000733 0.000001144 11 6 -0.000001671 -0.000000341 -0.000000816 12 6 -0.000002233 -0.000000685 -0.000001262 13 6 -0.000000654 -0.000000904 -0.000000710 14 6 -0.000000674 -0.000000092 -0.000000474 15 6 -0.000000592 0.000000872 0.000000118 16 6 -0.000001330 0.000001339 0.000000140 17 6 -0.000001143 0.000002152 0.000000518 18 6 -0.000000155 0.000002299 0.000001057 19 6 0.000000424 0.000000701 0.000000930 20 6 0.000000187 0.000001195 0.000000453 21 6 0.000000069 -0.000000053 -0.000000279 22 6 -0.000000205 -0.000000317 0.000000022 23 6 -0.000000571 -0.000000244 -0.000000263 24 6 0.000000380 -0.000000467 0.000000014 25 6 0.000001123 -0.000000524 0.000000143 26 6 0.000000895 -0.000000555 0.000000015 27 6 0.000001552 -0.000000644 0.000000256 28 6 0.000002441 -0.000000571 0.000000697 29 6 0.000002664 -0.000000499 0.000000863 30 6 0.000001990 -0.000000435 0.000000611 31 6 0.000003180 -0.000000758 0.000000709 32 1 -0.000001644 -0.000000221 -0.000000750 33 1 -0.000002563 -0.000000626 -0.000001337 34 1 -0.000001911 0.000001387 -0.000000053 35 1 -0.000000198 0.000002635 0.000001274 36 1 0.000000701 -0.000000042 0.000000203 37 1 -0.000000810 -0.000000378 -0.000000584 38 1 0.000000221 -0.000000614 -0.000000221 39 1 0.000001398 -0.000000776 0.000000158 40 1 0.000003371 -0.000000443 0.000001100 41 1 0.000002176 -0.000000283 0.000000695 42 1 -0.000000010 -0.000001038 -0.000000536 43 1 -0.000000878 -0.000001398 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000073 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 54 DE= 4.09D-12 DEPred=-5.68D-12 R=-7.20D-01 Trust test=-7.20D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00082 0.00340 0.00523 0.00627 0.00973 Eigenvalues --- 0.01179 0.01345 0.01501 0.01633 0.01838 Eigenvalues --- 0.01861 0.01911 0.01977 0.02102 0.02116 Eigenvalues --- 0.02125 0.02153 0.02182 0.02189 0.02216 Eigenvalues --- 0.02227 0.02237 0.02254 0.02259 0.02290 Eigenvalues --- 0.02322 0.02397 0.02482 0.02500 0.02507 Eigenvalues --- 0.02682 0.03606 0.04701 0.05325 0.05496 Eigenvalues --- 0.05672 0.06419 0.06528 0.07246 0.07361 Eigenvalues --- 0.07957 0.08348 0.09144 0.11864 0.12751 Eigenvalues --- 0.14398 0.15732 0.15890 0.15959 0.15991 Eigenvalues --- 0.16004 0.16005 0.16017 0.16068 0.16104 Eigenvalues --- 0.16138 0.16624 0.19847 0.21705 0.22091 Eigenvalues --- 0.23000 0.23019 0.23136 0.23676 0.23827 Eigenvalues --- 0.23892 0.24320 0.24600 0.24935 0.25021 Eigenvalues --- 0.25163 0.25773 0.25854 0.26054 0.26465 Eigenvalues --- 0.28606 0.29026 0.32946 0.33932 0.34752 Eigenvalues --- 0.34938 0.35415 0.35529 0.35780 0.35843 Eigenvalues --- 0.35878 0.35927 0.35959 0.36149 0.36329 Eigenvalues --- 0.36437 0.36474 0.36757 0.38258 0.40837 Eigenvalues --- 0.41273 0.41434 0.42451 0.42597 0.42978 Eigenvalues --- 0.43946 0.45359 0.45823 0.46295 0.46580 Eigenvalues --- 0.46941 0.47137 0.47537 0.47739 0.49893 Eigenvalues --- 0.50297 0.52248 0.52313 0.52554 0.53694 Eigenvalues --- 0.53863 0.55049 0.55960 0.57182 0.57774 Eigenvalues --- 0.60580 0.67164 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.61208335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24825970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58104 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13950 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84920 -0.00000 0.00000 -0.00001 -0.00001 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00001 -0.00001 -0.76899 D7 1.31453 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 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D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05721 -0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 -0.00000 0.00000 -0.00001 -0.00001 0.08630 D72 -3.11481 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13375 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00005 -0.00005 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.062265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343868 7.762156 2 9 0 -0.194138 7.364203 1.411645 3 9 0 2.990879 10.101070 4.849363 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811860 5.708083 5.018060 6 7 0 4.878224 6.224148 1.533836 7 7 0 4.822150 8.232179 2.564842 8 7 0 4.703249 7.230545 3.464210 9 7 0 1.900217 7.716738 8.766761 10 7 0 -0.130811 9.169713 15.926181 11 6 0 4.928105 7.576320 1.427613 12 6 0 4.727048 6.045464 2.830641 13 6 0 4.437066 7.514201 4.849670 14 6 0 2.941340 7.292353 5.172518 15 6 0 2.057295 8.057098 4.145940 16 6 0 1.276687 7.346059 3.235620 17 6 0 0.554570 8.056628 2.294452 18 6 0 0.537552 9.448263 2.270510 19 6 0 1.343641 10.155476 3.146262 20 6 0 2.095162 9.442860 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230700 7.104947 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660189 6.848033 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083601 6.438355 12.146924 27 6 0 0.720959 6.909009 13.395067 28 6 0 0.549532 8.281513 13.593655 29 6 0 0.744455 9.176056 12.536871 30 6 0 1.106521 8.695395 11.293640 31 6 0 0.174148 8.771631 14.881320 32 1 0 5.052637 8.090701 0.489251 33 1 0 4.634924 5.108486 3.351429 34 1 0 1.258522 6.267429 3.203577 35 1 0 -0.148520 9.934267 1.583060 36 1 0 2.594653 8.895070 6.619307 37 1 0 1.646902 4.628549 9.985837 38 1 0 1.216566 5.374959 12.012049 39 1 0 0.571444 6.221782 14.214426 40 1 0 0.611088 10.235981 12.695450 41 1 0 1.258849 9.376377 10.469790 42 1 0 4.715249 8.544911 5.033079 43 1 0 5.022913 6.850469 5.482029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092557 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800094 4.446684 4.551580 0.965018 0.000000 6 N 6.823578 5.200338 5.439239 4.154102 4.669982 7 N 6.485007 5.219808 3.473520 4.011169 4.631542 8 N 5.303900 5.311807 3.618118 2.865222 3.618352 9 N 2.598239 7.655608 4.713873 4.189951 4.253851 10 N 9.320866 14.626539 11.545920 11.681451 11.607925 11 C 7.236778 5.126658 4.672855 4.576510 5.108092 12 C 5.570427 5.288733 4.851542 3.002143 3.660184 13 C 4.248347 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479207 17 C 6.330386 1.348839 4.079573 4.160380 3.809788 18 C 7.062621 2.369879 3.618764 5.045737 4.812675 19 C 6.726810 3.628342 2.370001 4.887078 4.847903 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670962 4.151622 2.852400 2.983514 23 C 1.677479 8.415294 6.560756 4.408102 4.360439 24 C 2.557224 8.556809 6.030002 4.879618 4.868851 25 C 3.983334 9.784027 7.036720 6.335833 6.300107 26 C 4.663309 10.850624 8.384962 7.272605 7.203079 27 C 6.038812 12.026929 9.400578 8.610376 8.532674 28 C 6.743294 12.239112 9.259244 9.102691 9.041948 29 C 6.300868 11.310810 8.062249 8.381061 8.348575 30 C 4.997427 10.055726 6.859697 7.001893 6.986017 31 C 8.165363 13.548013 10.504359 10.525685 10.457118 32 H 8.269676 5.376547 5.225227 5.589633 6.057195 33 H 5.027580 5.671937 5.465582 2.679628 3.332696 34 H 4.752291 2.554243 4.517353 2.435570 1.977727 35 H 8.057741 2.576178 4.533473 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408440 9.186404 7.624837 5.178451 5.086395 38 H 4.369988 10.877305 8.762899 7.110751 7.027178 39 H 6.720497 12.876430 10.421466 9.388046 9.293851 40 H 7.134599 11.671322 8.200164 9.014049 8.993665 41 H 4.954032 9.392019 5.925733 6.578424 6.594207 42 H 4.883996 6.213770 2.329986 3.293161 4.059247 43 H 3.905052 6.636985 3.885336 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875112 6.017510 0.000000 10 N 15.521159 14.280622 13.506636 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438264 12 C 1.317758 2.204862 1.344021 6.783925 14.312682 13 C 3.585194 2.425741 1.439033 4.671212 12.095260 14 C 4.258239 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636001 12.033279 16 C 4.138336 3.715570 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619446 13.694259 18 C 5.457018 4.463549 4.867877 6.859760 13.674854 19 C 5.527073 4.017106 4.465790 6.152010 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099149 21 C 5.697707 4.544428 3.747604 2.370730 9.902366 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752034 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271310 8.354486 2.431122 5.370319 26 C 11.273096 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977271 11.827612 10.998343 5.044029 2.586976 29 C 12.118935 10.814799 10.088124 4.204656 3.500507 30 C 10.751120 9.498020 8.739692 2.823622 4.818340 31 C 14.379616 13.175378 12.378939 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319656 33 H 2.146519 3.226644 2.126152 6.603591 14.047425 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247845 5.344956 5.864171 7.792324 14.363494 36 H 6.181467 4.673313 4.143846 2.546030 9.701623 37 H 9.188237 8.839656 7.657889 3.329748 7.685708 38 H 11.132018 10.507791 9.416248 4.059951 5.615692 39 H 13.392002 12.562763 11.560993 5.803239 3.480454 40 H 12.604955 11.152465 10.535380 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938775 43 H 4.000180 3.234101 2.078037 4.614229 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854326 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504608 3.565835 2.556293 3.607203 23 C 8.789346 7.190229 5.611642 4.708012 5.824305 24 C 8.969821 7.610225 5.670957 4.773294 5.745913 25 C 10.326078 9.035675 6.991297 6.140951 7.020060 26 C 11.444597 10.011104 8.102659 7.267932 8.220958 27 C 12.702966 11.331441 9.338069 8.525688 9.415427 28 C 12.949200 11.759848 9.599946 8.809921 9.569902 29 C 11.978218 10.948632 8.688510 7.912542 8.566408 30 C 10.639329 9.578763 7.349320 6.542416 7.238854 31 C 14.318908 13.167375 10.972129 10.203257 10.922692 32 H 1.077320 3.125877 4.441231 5.198839 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599660 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628024 7.917814 6.518605 5.651501 6.784377 38 H 11.430302 9.852478 8.139267 7.309612 8.353226 39 H 13.576372 12.119847 10.213326 9.408434 10.341690 40 H 12.356156 11.481115 9.143438 8.407705 8.940535 41 H 9.922934 9.026626 6.719711 5.935909 6.509155 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398620 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365825 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989936 22 C 4.494311 5.664451 6.081480 5.487701 4.281428 23 C 6.429811 7.627414 8.222203 7.786729 6.640632 24 C 6.543790 7.632538 7.996974 7.391721 6.289235 25 C 7.848482 8.849798 9.096232 8.427988 7.404185 26 C 8.959494 9.998494 10.339307 9.741485 8.707818 27 C 10.184017 11.161020 11.412153 10.768718 9.792239 28 C 10.425579 11.301441 11.383104 10.643795 9.750547 29 C 9.494494 10.305160 10.272053 9.460541 8.610956 30 C 8.171985 9.038698 9.072343 8.280570 7.362021 31 C 11.784319 12.612898 12.634177 11.874104 11.033889 32 H 4.728090 4.846907 5.040025 5.007958 4.812417 33 H 4.037066 5.143736 6.065518 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842491 3.900730 2.686902 37 H 7.286107 8.491308 9.164419 8.798788 7.666212 38 H 8.995252 10.102538 10.580664 10.073315 8.995889 39 H 11.058732 12.060378 12.372084 11.771767 10.783471 40 H 9.913780 10.627019 10.454916 9.577584 8.820744 41 H 7.513702 8.311071 8.231260 7.365342 6.487568 42 H 4.061011 5.004972 5.089300 4.185897 2.943458 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201027 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939752 11.272959 33 H 4.633205 5.290975 6.669680 7.266768 8.715781 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079624 9.171228 8.915229 9.955942 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869764 7.064999 43 H 2.813103 3.526460 5.232349 5.432886 6.754621 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857841 12.840700 11.518346 33 H 9.578161 10.928663 11.474393 10.772800 9.401822 34 H 8.946691 10.225805 10.607211 9.789523 8.447914 35 H 11.195299 12.224225 12.143856 11.016272 9.869412 36 H 6.234844 7.305210 7.293867 6.206428 4.909562 37 H 2.874544 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260341 9.410281 9.523972 8.513075 7.227738 43 H 7.752989 9.007020 9.373233 8.572301 7.246840 31 32 33 34 35 31 C 0.000000 32 H 15.211672 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992356 5.008711 3.572828 0.000000 35 H 13.352885 5.625583 7.021156 4.248711 0.000000 36 H 8.610166 6.653290 5.401846 4.511868 5.828268 37 H 6.580265 10.666333 7.292049 6.988264 10.098557 38 H 4.566917 12.444500 9.314640 8.853669 11.463619 39 H 2.665394 14.558653 11.651437 11.032360 13.185306 40 H 2.667071 13.165138 11.392681 10.308454 11.142407 41 H 4.583000 10.754392 8.960125 7.903380 9.014760 42 H 10.847159 4.578920 3.826672 4.525811 6.122841 43 H 10.749328 5.144598 2.779298 4.438684 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530857 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425878 10.337562 8.855269 43 H 3.371978 6.051336 7.701076 9.821689 9.108201 41 42 43 41 H 0.000000 42 H 6.495835 0.000000 43 H 6.739892 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757966068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406049743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000034 -0.000020 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2016 1883. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 -0.000000207 -0.000000571 2 9 -0.000001779 0.000002745 0.000000677 3 9 0.000000911 0.000000009 0.000000395 4 8 -0.000001581 0.000000149 -0.000000555 5 1 -0.000001753 0.000000657 -0.000000371 6 7 -0.000002475 -0.000000332 -0.000001147 7 7 -0.000000905 -0.000000544 -0.000000653 8 7 -0.000001341 -0.000000726 -0.000000840 9 7 0.000000586 -0.000000223 0.000000036 10 7 0.000003692 -0.000000762 0.000001060 11 6 -0.000001687 -0.000000411 -0.000000821 12 6 -0.000002113 -0.000000552 -0.000001164 13 6 -0.000000685 -0.000000864 -0.000000681 14 6 -0.000000696 -0.000000152 -0.000000307 15 6 -0.000000545 0.000000718 0.000000153 16 6 -0.000001304 0.000001366 0.000000184 17 6 -0.000001123 0.000002074 0.000000618 18 6 -0.000000250 0.000002172 0.000000976 19 6 0.000000346 0.000001183 0.000000828 20 6 0.000000258 0.000000822 0.000000363 21 6 0.000000042 -0.000000229 -0.000000051 22 6 0.000000036 -0.000000187 -0.000000154 23 6 -0.000000493 -0.000000374 -0.000000362 24 6 0.000000447 -0.000000433 -0.000000032 25 6 0.000001125 -0.000000434 0.000000221 26 6 0.000000908 -0.000000593 0.000000048 27 6 0.000001586 -0.000000668 0.000000296 28 6 0.000002450 -0.000000632 0.000000668 29 6 0.000002656 -0.000000471 0.000000796 30 6 0.000002012 -0.000000411 0.000000566 31 6 0.000003118 -0.000000680 0.000000920 32 1 -0.000001656 -0.000000215 -0.000000755 33 1 -0.000002591 -0.000000662 -0.000001327 34 1 -0.000001916 0.000001435 -0.000000008 35 1 -0.000000216 0.000002645 0.000001263 36 1 0.000000684 -0.000000165 0.000000168 37 1 -0.000000879 -0.000000425 -0.000000536 38 1 0.000000221 -0.000000661 -0.000000255 39 1 0.000001396 -0.000000771 0.000000163 40 1 0.000003341 -0.000000436 0.000001099 41 1 0.000002138 -0.000000303 0.000000693 42 1 0.000000013 -0.000001067 -0.000000555 43 1 -0.000000871 -0.000001384 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000029 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 55 DE= 3.18D-12 DEPred=-9.06D-12 R=-3.51D-01 Trust test=-3.51D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00100 0.00332 0.00522 0.00611 0.00968 Eigenvalues --- 0.01171 0.01344 0.01505 0.01633 0.01837 Eigenvalues --- 0.01864 0.01912 0.01966 0.02100 0.02115 Eigenvalues --- 0.02125 0.02155 0.02182 0.02189 0.02218 Eigenvalues --- 0.02227 0.02238 0.02254 0.02259 0.02290 Eigenvalues --- 0.02328 0.02399 0.02483 0.02498 0.02506 Eigenvalues --- 0.02684 0.03603 0.04706 0.05318 0.05500 Eigenvalues --- 0.05672 0.06405 0.06517 0.07248 0.07369 Eigenvalues --- 0.07963 0.08349 0.09141 0.11928 0.12749 Eigenvalues --- 0.14336 0.15734 0.15892 0.15959 0.15989 Eigenvalues --- 0.16004 0.16005 0.16017 0.16066 0.16105 Eigenvalues --- 0.16140 0.16646 0.19829 0.21685 0.22096 Eigenvalues --- 0.23003 0.23029 0.23133 0.23669 0.23830 Eigenvalues --- 0.23887 0.24304 0.24615 0.24935 0.25014 Eigenvalues --- 0.25178 0.25767 0.25854 0.26080 0.26471 Eigenvalues --- 0.28572 0.29027 0.32937 0.33940 0.34748 Eigenvalues --- 0.34940 0.35443 0.35529 0.35780 0.35843 Eigenvalues --- 0.35878 0.35926 0.35959 0.36148 0.36330 Eigenvalues --- 0.36440 0.36478 0.36756 0.38283 0.40848 Eigenvalues --- 0.41269 0.41451 0.42350 0.42603 0.42975 Eigenvalues --- 0.43892 0.45345 0.45809 0.46297 0.46570 Eigenvalues --- 0.46928 0.47142 0.47548 0.47725 0.49921 Eigenvalues --- 0.50264 0.52202 0.52298 0.52551 0.53539 Eigenvalues --- 0.53868 0.55116 0.55997 0.57184 0.57791 Eigenvalues --- 0.60592 0.67127 1.28922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.02758909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97797878D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76899 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.974780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194140 7.364224 1.411645 3 9 0 2.990897 10.101069 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708090 5.018057 6 7 0 4.878217 6.224136 1.533836 7 7 0 4.822157 8.232167 2.564843 8 7 0 4.703248 7.230534 3.464210 9 7 0 1.900218 7.716739 8.766760 10 7 0 -0.130812 9.169708 15.926182 11 6 0 4.928108 7.576308 1.427614 12 6 0 4.727039 6.045453 2.830641 13 6 0 4.437066 7.514191 4.849670 14 6 0 2.941339 7.292352 5.172518 15 6 0 2.057299 8.057104 4.145940 16 6 0 1.276686 7.346070 3.235620 17 6 0 0.554574 8.056644 2.294453 18 6 0 0.537565 9.448279 2.270511 19 6 0 1.343659 10.155486 3.146263 20 6 0 2.095175 9.442865 4.036696 21 6 0 2.586653 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660186 6.848035 9.749150 25 6 0 1.278860 7.323873 11.084070 26 6 0 1.083647 6.438359 12.146934 27 6 0 0.721005 6.909011 13.395078 28 6 0 0.549531 8.281511 13.593655 29 6 0 0.744407 9.176052 12.536860 30 6 0 1.106474 8.695391 11.293629 31 6 0 0.174147 8.771628 14.881321 32 1 0 5.052644 8.090688 0.489253 33 1 0 4.634907 5.108475 3.351429 34 1 0 1.258514 6.267440 3.203577 35 1 0 -0.148505 9.934288 1.583062 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646884 4.628551 9.985834 38 1 0 1.216651 5.374966 12.012068 39 1 0 0.571527 6.221787 14.214446 40 1 0 0.611004 10.235973 12.695431 41 1 0 1.258766 9.376372 10.469770 42 1 0 4.715255 8.544900 5.033079 43 1 0 5.022909 6.850456 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092557 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439238 4.154102 4.669980 7 N 6.485005 5.219810 3.473520 4.011169 4.631542 8 N 5.303898 5.311808 3.618117 2.865221 3.618351 9 N 2.598239 7.655607 4.713874 4.189950 4.253852 10 N 9.320865 14.626536 11.545926 11.681449 11.607925 11 C 7.236776 5.126661 4.672855 4.576510 5.108091 12 C 5.570424 5.288734 4.851541 3.002142 3.660182 13 C 4.248345 5.769799 2.963670 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479205 17 C 6.330386 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670962 4.151623 2.852399 2.983515 23 C 1.677479 8.415294 6.560757 4.408101 4.360440 24 C 2.557224 8.556809 6.030003 4.879616 4.868852 25 C 3.983333 9.784026 7.036722 6.335832 6.300107 26 C 4.663308 10.850640 8.384962 7.272603 7.203087 27 C 6.038811 12.026944 9.400579 8.610375 8.532680 28 C 6.743293 12.239111 9.259249 9.102690 9.041948 29 C 6.300868 11.310791 8.062256 8.381060 8.348568 30 C 4.997427 10.055705 6.859704 7.001891 6.986009 31 C 8.165362 13.548010 10.504364 10.525684 10.457118 32 H 8.269674 5.376551 5.225228 5.589633 6.057194 33 H 5.027575 5.671936 5.465581 2.679626 3.332693 34 H 4.752290 2.554243 4.517353 2.435569 1.977724 35 H 8.057741 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186402 7.624837 5.178450 5.086396 38 H 4.369987 10.877336 8.762895 7.110749 7.027191 39 H 6.720496 12.876456 10.421466 9.388045 9.293861 40 H 7.134598 11.671290 8.200174 9.014047 8.993654 41 H 4.954032 9.391981 5.925744 6.578423 6.594192 42 H 4.883995 6.213770 2.329984 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636001 12.033280 16 C 4.138338 3.715572 3.436122 5.578503 12.897948 17 C 4.757154 4.279741 4.388883 6.619446 13.694258 18 C 5.457019 4.463551 4.867878 6.859760 13.674855 19 C 5.527073 4.017107 4.465789 6.152011 12.902409 20 C 4.936583 3.326946 3.467592 5.038951 12.099153 21 C 5.697706 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273087 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977270 11.827614 10.998344 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739702 2.823624 4.818340 31 C 14.379615 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047423 34 H 3.986498 4.119185 3.586318 5.784571 13.123188 35 H 6.247847 5.344959 5.864172 7.792324 14.363495 36 H 6.181467 4.673314 4.143846 2.546030 9.701626 37 H 9.188235 8.839656 7.657888 3.329748 7.685704 38 H 11.132003 10.507775 9.416229 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604965 11.152482 10.535396 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614228 11.875188 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198104 1.546171 0.000000 15 C 3.982713 3.592249 2.540331 1.555710 0.000000 16 C 4.081027 3.709522 3.552665 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846815 5.426294 5.059533 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789344 7.190225 5.611640 4.708011 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745913 25 C 10.326078 9.035673 6.991297 6.140951 7.020061 26 C 11.444590 10.011093 8.102647 7.267930 8.220964 27 C 12.702961 11.331433 9.338059 8.525686 9.415432 28 C 12.949201 11.759846 9.599946 8.809922 9.569903 29 C 11.978225 10.948638 8.688521 7.912545 8.566404 30 C 10.639337 9.578769 7.349332 6.542419 7.238849 31 C 14.318910 13.167374 10.972130 10.203257 10.922693 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281717 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518605 5.651500 6.784377 38 H 11.430288 9.852460 8.139244 7.309607 8.353234 39 H 13.576362 12.119834 10.213311 9.408431 10.341698 40 H 12.356169 11.481127 9.143457 8.407709 8.940528 41 H 9.922948 9.026640 6.719734 5.935913 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664451 6.081480 5.487701 4.281429 23 C 6.429811 7.627414 8.222204 7.786729 6.640633 24 C 6.543790 7.632538 7.996974 7.391722 6.289236 25 C 7.848482 8.849798 9.096233 8.427990 7.404187 26 C 8.959504 9.998508 10.339321 9.741495 8.707825 27 C 10.184026 11.161033 11.412166 10.768729 9.792246 28 C 10.425578 11.301441 11.383105 10.643798 9.750550 29 C 9.494483 10.305145 10.272040 9.460535 8.610955 30 C 8.171973 9.038682 9.072329 8.280562 7.362019 31 C 11.784318 12.612897 12.634178 11.874107 11.033893 32 H 4.728092 4.846911 5.040028 5.007960 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070184 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286106 8.491307 9.164419 8.798789 7.666213 38 H 8.995270 10.102563 10.580688 10.073331 8.995897 39 H 11.058746 12.060399 12.372105 11.771782 10.783480 40 H 9.913762 10.626994 10.454894 9.577571 8.820741 41 H 7.513679 8.311040 8.231231 7.365324 6.487561 42 H 4.061011 5.004972 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394739 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715778 34 H 3.878635 4.599911 6.240411 6.583538 7.951016 35 H 6.010249 7.079624 9.171228 8.915230 9.955943 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865647 6.051512 5.869763 7.064999 43 H 2.813102 3.526459 5.232347 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857843 12.840707 11.518354 33 H 9.578149 10.928652 11.474391 10.772804 9.401826 34 H 8.946700 10.225812 10.607208 9.789510 8.447900 35 H 11.195316 12.224241 12.143857 11.016256 9.869394 36 H 6.234842 7.305210 7.293870 6.206434 4.909568 37 H 2.874542 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260328 9.410270 9.523974 8.513091 7.227754 43 H 7.752971 9.007005 9.373233 8.572316 7.246857 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992353 5.008714 3.572827 0.000000 35 H 13.352886 5.625587 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401845 4.511866 5.828267 37 H 6.580261 10.666332 7.292046 6.988262 10.098556 38 H 4.566918 12.444487 9.314620 8.853688 11.463648 39 H 2.665394 14.558645 11.651422 11.032374 13.185332 40 H 2.667071 13.165151 11.392690 10.308434 11.142379 41 H 4.583000 10.754405 8.960137 7.903355 9.014725 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749329 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020147 8.425853 10.337545 8.855294 43 H 3.371978 6.051335 7.701043 9.821665 9.108226 41 42 43 41 H 0.000000 42 H 6.495866 0.000000 43 H 6.739924 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758715133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406798798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2862 536. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000256 -0.000000521 2 9 -0.000001824 0.000002713 0.000000659 3 9 0.000000930 0.000000022 0.000000365 4 8 -0.000001557 0.000000101 -0.000000575 5 1 -0.000001698 0.000000656 -0.000000332 6 7 -0.000002468 -0.000000361 -0.000001150 7 7 -0.000000938 -0.000000582 -0.000000647 8 7 -0.000001246 -0.000000709 -0.000000850 9 7 0.000000674 -0.000000305 0.000000153 10 7 0.000003693 -0.000000757 0.000001076 11 6 -0.000001662 -0.000000367 -0.000000859 12 6 -0.000002159 -0.000000570 -0.000001157 13 6 -0.000000665 -0.000000880 -0.000000725 14 6 -0.000000711 -0.000000061 -0.000000357 15 6 -0.000000558 0.000000715 0.000000153 16 6 -0.000001243 0.000001411 0.000000218 17 6 -0.000001110 0.000002069 0.000000604 18 6 -0.000000297 0.000002078 0.000000928 19 6 0.000000406 0.000001429 0.000000845 20 6 0.000000159 0.000000659 0.000000461 21 6 -0.000000010 -0.000000136 -0.000000017 22 6 -0.000000120 -0.000000206 -0.000000158 23 6 -0.000000489 -0.000000362 -0.000000396 24 6 0.000000401 -0.000000356 -0.000000058 25 6 0.000001101 -0.000000468 0.000000204 26 6 0.000000893 -0.000000596 0.000000064 27 6 0.000001547 -0.000000674 0.000000271 28 6 0.000002444 -0.000000612 0.000000665 29 6 0.000002677 -0.000000481 0.000000808 30 6 0.000002002 -0.000000393 0.000000593 31 6 0.000003145 -0.000000698 0.000000870 32 1 -0.000001651 -0.000000213 -0.000000761 33 1 -0.000002568 -0.000000636 -0.000001343 34 1 -0.000001921 0.000001432 -0.000000048 35 1 -0.000000206 0.000002650 0.000001260 36 1 0.000000703 -0.000000209 0.000000175 37 1 -0.000000839 -0.000000410 -0.000000554 38 1 0.000000213 -0.000000630 -0.000000229 39 1 0.000001396 -0.000000775 0.000000157 40 1 0.000003361 -0.000000437 0.000001101 41 1 0.000002169 -0.000000299 0.000000704 42 1 -0.000000007 -0.000001111 -0.000000546 43 1 -0.000000877 -0.000001381 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 56 DE= -1.18D-11 DEPred=-4.97D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00334 0.00522 0.00617 0.00970 Eigenvalues --- 0.01178 0.01345 0.01501 0.01634 0.01836 Eigenvalues --- 0.01861 0.01918 0.01957 0.02094 0.02116 Eigenvalues --- 0.02127 0.02154 0.02181 0.02189 0.02217 Eigenvalues --- 0.02227 0.02239 0.02254 0.02258 0.02290 Eigenvalues --- 0.02310 0.02396 0.02481 0.02499 0.02505 Eigenvalues --- 0.02685 0.03609 0.04706 0.05311 0.05507 Eigenvalues --- 0.05674 0.06412 0.06526 0.07250 0.07394 Eigenvalues --- 0.07961 0.08348 0.09146 0.11930 0.12753 Eigenvalues --- 0.14352 0.15719 0.15884 0.15961 0.15985 Eigenvalues --- 0.16004 0.16005 0.16018 0.16064 0.16106 Eigenvalues --- 0.16138 0.16676 0.19832 0.21689 0.22100 Eigenvalues --- 0.23003 0.23057 0.23140 0.23669 0.23835 Eigenvalues --- 0.23882 0.24292 0.24606 0.24938 0.25011 Eigenvalues --- 0.25179 0.25773 0.25852 0.26082 0.26483 Eigenvalues --- 0.28594 0.29055 0.32937 0.33916 0.34750 Eigenvalues --- 0.34944 0.35437 0.35527 0.35780 0.35844 Eigenvalues --- 0.35878 0.35925 0.35959 0.36150 0.36331 Eigenvalues --- 0.36442 0.36473 0.36755 0.38256 0.40857 Eigenvalues --- 0.41217 0.41443 0.42312 0.42609 0.42975 Eigenvalues --- 0.43892 0.45326 0.45787 0.46296 0.46561 Eigenvalues --- 0.46917 0.47150 0.47545 0.47706 0.49929 Eigenvalues --- 0.50266 0.52167 0.52292 0.52558 0.53614 Eigenvalues --- 0.53851 0.55121 0.55991 0.57201 0.57796 Eigenvalues --- 0.60601 0.67100 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.16064610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91023743D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85622 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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-3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 -0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06407 -0.00000 0.00000 -0.00006 -0.00006 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 -0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.292622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233550 5.343868 7.762157 2 9 0 -0.194149 7.364196 1.411660 3 9 0 2.990882 10.101070 4.849360 4 8 0 2.755050 5.899291 5.089555 5 1 0 1.811870 5.708081 5.018063 6 7 0 4.878221 6.224151 1.533830 7 7 0 4.822145 8.232182 2.564836 8 7 0 4.703251 7.230548 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130826 9.169714 15.926174 11 6 0 4.928097 7.576324 1.427607 12 6 0 4.727051 6.045467 2.830636 13 6 0 4.437072 7.514204 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145943 16 6 0 1.276685 7.346056 3.235628 17 6 0 0.554563 8.056622 2.294463 18 6 0 0.537543 9.448258 2.270520 19 6 0 1.343636 10.155472 3.146267 20 6 0 2.095162 9.442858 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230709 7.104947 7.620887 23 6 0 1.795491 5.502637 9.373627 24 6 0 1.660194 6.848033 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083582 6.438355 12.146918 27 6 0 0.720936 6.909009 13.395060 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744469 9.176059 12.536872 30 6 0 1.106539 8.695397 11.293643 31 6 0 0.174137 8.771633 14.881315 32 1 0 5.052624 8.090705 0.489245 33 1 0 4.634931 5.108488 3.351425 34 1 0 1.258522 6.267425 3.203585 35 1 0 -0.148534 9.934260 1.583075 36 1 0 2.594662 8.895069 6.619307 37 1 0 1.646909 4.628549 9.985838 38 1 0 1.216532 5.374957 12.012041 39 1 0 0.571405 6.221781 14.214415 40 1 0 0.611115 10.235985 12.695454 41 1 0 1.258883 9.376380 10.469797 42 1 0 4.715254 8.544914 5.033074 43 1 0 5.022922 6.850473 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200342 5.439236 4.154102 4.669980 7 N 6.485009 5.219810 3.473516 4.011168 4.631540 8 N 5.303903 5.311810 3.618116 2.865222 3.618351 9 N 2.598239 7.655599 4.713874 4.189951 4.253850 10 N 9.320866 14.626518 11.545921 11.681450 11.607922 11 C 7.236780 5.126661 4.672852 4.576509 5.108090 12 C 5.570430 5.288737 4.851540 3.002144 3.660184 13 C 4.248350 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670956 4.151623 2.852400 2.983514 23 C 1.677479 8.415283 6.560757 4.408102 4.360437 24 C 2.557224 8.556797 6.030003 4.879617 4.868849 25 C 3.983334 9.784013 7.036721 6.335833 6.300105 26 C 4.663309 10.850601 8.384964 7.272604 7.203074 27 C 6.038813 12.026906 9.400580 8.610376 8.532669 28 C 6.743294 12.239095 9.259246 9.102691 9.041946 29 C 6.300869 11.310800 8.062249 8.381061 8.348575 30 C 4.997428 10.055718 6.859697 7.001893 6.986018 31 C 8.165363 13.547993 10.504360 10.525685 10.457115 32 H 8.269677 5.376550 5.225223 5.589633 6.057192 33 H 5.027584 5.671941 5.465581 2.679630 3.332697 34 H 4.752285 2.554243 4.517353 2.435570 1.977723 35 H 8.057735 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186391 7.624838 5.178450 5.086392 38 H 4.369988 10.877277 8.762902 7.110751 7.027170 39 H 6.720497 12.876402 10.421469 9.388045 9.293844 40 H 7.134599 11.671316 8.200163 9.014049 8.993667 41 H 4.954032 9.392019 5.925732 6.578425 6.594210 42 H 4.883999 6.213772 2.329985 3.293161 4.059247 43 H 3.905057 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783928 14.312687 13 C 3.585194 2.425741 1.439032 4.671215 12.095266 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635997 12.033272 16 C 4.138338 3.715571 3.436123 5.578497 12.897937 17 C 4.757155 4.279740 4.388884 6.619438 13.694243 18 C 5.457020 4.463550 4.867879 6.859752 13.674838 19 C 5.527072 4.017105 4.465790 6.152005 12.902394 20 C 4.936582 3.326944 3.467593 5.038947 12.099143 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354490 2.431122 5.370319 26 C 11.273101 10.440832 9.440291 3.704947 4.818495 27 C 12.587328 11.656091 10.704397 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586975 29 C 12.118935 10.814798 10.088125 4.204655 3.500507 30 C 10.751120 9.498019 8.739692 2.823622 4.818340 31 C 14.379619 13.175380 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319657 33 H 2.146519 3.226644 2.126152 6.603594 14.047431 34 H 3.986499 4.119184 3.586319 5.784567 13.123180 35 H 6.247848 5.344958 5.864174 7.792315 14.363473 36 H 6.181466 4.673311 4.143845 2.546030 9.701623 37 H 9.188240 8.839658 7.657893 3.329748 7.685709 38 H 11.132026 10.507800 9.416259 4.059952 5.615692 39 H 13.392009 12.562771 11.561003 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841801 3.482092 41 H 10.143355 8.746109 8.096085 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938782 43 H 4.000180 3.234101 2.078037 4.614235 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279817 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604120 2.498338 1.472222 2.424346 22 C 6.771619 5.504610 3.565837 2.556293 3.607200 23 C 8.789348 7.190232 5.611647 4.708012 5.824301 24 C 8.969822 7.610229 5.670961 4.773294 5.745909 25 C 10.326080 9.035679 6.991302 6.140951 7.020055 26 C 11.444602 10.011111 8.102669 7.267933 8.220951 27 C 12.702971 11.331448 9.338078 8.525689 9.415420 28 C 12.949202 11.759852 9.599951 8.809922 9.569897 29 C 11.978217 10.948634 8.688511 7.912542 8.566404 30 C 10.639328 9.578764 7.349320 6.542416 7.238852 31 C 14.318910 13.167379 10.972135 10.203257 10.922686 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599663 6.360067 6.128219 5.423205 3.867523 36 H 5.842753 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917818 6.518610 5.651501 6.784373 38 H 11.430310 9.852488 8.139279 7.309614 8.353218 39 H 13.576378 12.119856 10.213338 9.408435 10.341682 40 H 12.356153 11.481115 9.143436 8.407705 8.940533 41 H 9.922930 9.026624 6.719707 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494306 5.664446 6.081475 5.487697 4.281426 23 C 6.429804 7.627405 8.222194 7.786723 6.640629 24 C 6.543782 7.632528 7.996964 7.391714 6.289232 25 C 7.848473 8.849786 9.096220 8.427980 7.404180 26 C 8.959481 9.998476 10.339289 9.741473 8.707812 27 C 10.184003 11.161001 11.412134 10.768706 9.792233 28 C 10.425569 11.301427 11.383089 10.643785 9.750541 29 C 9.494488 10.305151 10.272044 9.460534 8.610953 30 C 8.171980 9.038691 9.072336 8.280565 7.362018 31 C 11.784308 12.612883 12.634161 11.874093 11.033884 32 H 4.728090 4.846909 5.040025 5.007957 4.812414 33 H 4.037069 5.143740 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286098 8.491298 9.164410 8.798782 7.666209 38 H 8.995235 10.102517 10.580644 10.073302 8.995882 39 H 11.058715 12.060356 12.372062 11.771753 10.783464 40 H 9.913777 10.627014 10.454911 9.577579 8.820742 41 H 7.513702 8.311071 8.231259 7.365341 6.487568 42 H 4.061013 5.004973 5.089302 4.185898 2.943459 43 H 4.396155 5.619747 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290977 6.669685 7.266773 8.715786 34 H 3.878634 4.599907 6.240405 6.583531 7.951008 35 H 6.010247 7.079618 9.171217 8.915218 9.955928 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827386 2.704205 2.736322 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865649 6.051518 5.869769 7.065004 43 H 2.813104 3.526464 5.232357 5.432894 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840698 11.518344 33 H 9.578169 10.928671 11.474399 10.772802 9.401823 34 H 8.946676 10.225790 10.607200 9.789517 8.447909 35 H 11.195278 12.224203 12.143838 11.016261 9.869403 36 H 6.234845 7.305212 7.293868 6.206428 4.909561 37 H 2.874544 4.204845 5.250212 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260352 9.410291 9.523978 8.513076 7.227737 43 H 7.753004 9.007035 9.373242 8.572305 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894018 4.154534 0.000000 34 H 11.992344 5.008713 3.572832 0.000000 35 H 13.352866 5.625585 7.021159 4.248710 0.000000 36 H 8.610166 6.653288 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292054 6.988255 10.098545 38 H 4.566917 12.444505 9.314651 8.853652 11.463594 39 H 2.665394 14.558658 11.651448 11.032343 13.185279 40 H 2.667071 13.165134 11.392681 10.308451 11.142400 41 H 4.583000 10.754387 8.960124 7.903381 9.014759 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749338 5.144598 2.779297 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788181 4.288554 4.944319 2.472261 42 H 2.671264 7.020151 8.425892 10.337575 8.855266 43 H 3.371978 6.051343 7.701096 9.821707 9.108200 41 42 43 41 H 0.000000 42 H 6.495829 0.000000 43 H 6.739888 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759595679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407679355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000056 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000214 -0.000000583 2 9 -0.000001799 0.000002722 0.000000652 3 9 0.000000852 -0.000000033 0.000000338 4 8 -0.000001568 0.000000081 -0.000000579 5 1 -0.000001722 0.000000665 -0.000000343 6 7 -0.000002413 -0.000000356 -0.000001169 7 7 -0.000000938 -0.000000556 -0.000000642 8 7 -0.000001270 -0.000000744 -0.000000903 9 7 0.000000597 -0.000000250 0.000000097 10 7 0.000003707 -0.000000761 0.000001065 11 6 -0.000001697 -0.000000362 -0.000000839 12 6 -0.000002208 -0.000000551 -0.000001083 13 6 -0.000000670 -0.000000864 -0.000000671 14 6 -0.000000748 -0.000000119 -0.000000253 15 6 -0.000000544 0.000000758 0.000000121 16 6 -0.000001289 0.000001396 0.000000188 17 6 -0.000001116 0.000002091 0.000000625 18 6 -0.000000284 0.000002095 0.000000947 19 6 0.000000396 0.000001271 0.000000884 20 6 0.000000306 0.000000801 0.000000425 21 6 0.000000058 -0.000000202 -0.000000130 22 6 -0.000000005 -0.000000227 -0.000000135 23 6 -0.000000522 -0.000000374 -0.000000380 24 6 0.000000419 -0.000000375 0.000000007 25 6 0.000001130 -0.000000441 0.000000208 26 6 0.000000904 -0.000000592 0.000000047 27 6 0.000001587 -0.000000662 0.000000281 28 6 0.000002467 -0.000000633 0.000000624 29 6 0.000002647 -0.000000476 0.000000809 30 6 0.000001998 -0.000000422 0.000000572 31 6 0.000003101 -0.000000675 0.000000925 32 1 -0.000001646 -0.000000218 -0.000000763 33 1 -0.000002588 -0.000000653 -0.000001338 34 1 -0.000001928 0.000001419 -0.000000029 35 1 -0.000000212 0.000002661 0.000001254 36 1 0.000000694 -0.000000161 0.000000186 37 1 -0.000000852 -0.000000424 -0.000000532 38 1 0.000000234 -0.000000651 -0.000000248 39 1 0.000001404 -0.000000776 0.000000167 40 1 0.000003344 -0.000000438 0.000001100 41 1 0.000002143 -0.000000298 0.000000694 42 1 0.000000011 -0.000001069 -0.000000551 43 1 -0.000000876 -0.000001382 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001151 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 0.000000023 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 57 DE= 2.18D-11 DEPred=-6.29D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00334 0.00521 0.00611 0.00966 Eigenvalues --- 0.01173 0.01343 0.01504 0.01635 0.01833 Eigenvalues --- 0.01859 0.01911 0.01953 0.02089 0.02116 Eigenvalues --- 0.02126 0.02154 0.02181 0.02189 0.02217 Eigenvalues --- 0.02227 0.02239 0.02254 0.02259 0.02290 Eigenvalues --- 0.02316 0.02397 0.02483 0.02494 0.02506 Eigenvalues --- 0.02687 0.03607 0.04711 0.05317 0.05507 Eigenvalues --- 0.05686 0.06412 0.06520 0.07257 0.07394 Eigenvalues --- 0.07963 0.08349 0.09140 0.11917 0.12749 Eigenvalues --- 0.14312 0.15721 0.15889 0.15959 0.15983 Eigenvalues --- 0.16004 0.16005 0.16018 0.16065 0.16105 Eigenvalues --- 0.16141 0.16660 0.19846 0.21646 0.22093 Eigenvalues --- 0.23003 0.23037 0.23145 0.23671 0.23836 Eigenvalues --- 0.23894 0.24291 0.24616 0.24938 0.25004 Eigenvalues --- 0.25195 0.25754 0.25854 0.26085 0.26492 Eigenvalues --- 0.28595 0.29061 0.32941 0.33931 0.34756 Eigenvalues --- 0.34942 0.35434 0.35525 0.35780 0.35843 Eigenvalues --- 0.35878 0.35925 0.35958 0.36149 0.36331 Eigenvalues --- 0.36443 0.36482 0.36770 0.38281 0.40856 Eigenvalues --- 0.41216 0.41461 0.42279 0.42614 0.42975 Eigenvalues --- 0.43901 0.45315 0.45781 0.46298 0.46544 Eigenvalues --- 0.46908 0.47148 0.47553 0.47698 0.49925 Eigenvalues --- 0.50295 0.52172 0.52283 0.52559 0.53546 Eigenvalues --- 0.53820 0.55091 0.55979 0.57202 0.57796 Eigenvalues --- 0.60610 0.67093 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.05404908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01564746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 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2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 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0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00006 0.00006 -3.08791 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.959705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343869 7.762153 2 9 0 -0.194137 7.364226 1.411640 3 9 0 2.990895 10.101069 4.849364 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878219 6.224135 1.533838 7 7 0 4.822158 8.232166 2.564844 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928110 7.576307 1.427615 12 6 0 4.727039 6.045452 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292352 5.172518 15 6 0 2.057299 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235618 17 6 0 0.554576 8.056645 2.294449 18 6 0 0.537567 9.448281 2.270508 19 6 0 1.343660 10.155487 3.146261 20 6 0 2.095175 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373623 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083652 6.438359 12.146936 27 6 0 0.721011 6.909011 13.395080 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744404 9.176051 12.536860 30 6 0 1.106469 8.695391 11.293628 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634905 5.108474 3.351431 34 1 0 1.258514 6.267441 3.203574 35 1 0 -0.148501 9.934290 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216660 5.374967 12.012070 39 1 0 0.571538 6.221787 14.214449 40 1 0 0.610997 10.235972 12.695430 41 1 0 1.258757 9.376371 10.469769 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022906 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626542 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850647 8.384961 7.272604 7.203088 27 C 6.038811 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548016 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465581 2.679626 3.332693 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178451 5.086397 38 H 4.369987 10.877344 8.762894 7.110750 7.027194 39 H 6.720496 12.876464 10.421465 9.388045 9.293863 40 H 7.134598 11.671292 8.200174 9.014047 8.993654 41 H 4.954032 9.391982 5.925743 6.578423 6.594191 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783923 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457020 4.463551 4.867877 6.859762 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273086 10.440816 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827614 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379615 13.175380 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507773 9.416226 4.059949 5.615693 39 H 13.391990 12.562750 11.560977 5.803239 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430287 9.852458 8.139241 7.309607 8.353237 39 H 13.576360 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481127 9.143457 8.407709 8.940529 41 H 9.922949 9.026640 6.719735 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404188 26 C 8.959508 9.998513 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494485 10.305148 10.272043 9.460536 8.610956 30 C 8.171974 9.038684 9.072331 8.280563 7.362019 31 C 11.784321 12.612902 12.634183 11.874110 11.033895 32 H 4.728092 4.846911 5.040029 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995275 10.102570 10.580694 10.073335 8.995899 39 H 11.058751 12.060406 12.372111 11.771786 10.783482 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311041 8.231231 7.365324 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857843 12.840708 11.518354 33 H 9.578147 10.928650 11.474389 10.772803 9.401826 34 H 8.946704 10.225817 10.607212 9.789512 8.447901 35 H 11.195322 12.224248 12.143862 11.016260 9.869397 36 H 6.234841 7.305209 7.293870 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260325 9.410268 9.523972 8.513090 7.227754 43 H 7.752967 9.007001 9.373230 8.572315 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008714 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988264 10.098559 38 H 4.566918 12.444486 9.314617 8.853693 11.463655 39 H 2.665394 14.558643 11.651420 11.032379 13.185339 40 H 2.667071 13.165152 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014726 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425849 10.337541 8.855294 43 H 3.371978 6.051333 7.701038 9.821660 9.108226 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757846647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405930325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000250 -0.000000523 2 9 -0.000001816 0.000002719 0.000000664 3 9 0.000000924 0.000000022 0.000000364 4 8 -0.000001565 0.000000093 -0.000000574 5 1 -0.000001704 0.000000657 -0.000000340 6 7 -0.000002489 -0.000000354 -0.000001141 7 7 -0.000000929 -0.000000577 -0.000000662 8 7 -0.000001260 -0.000000691 -0.000000843 9 7 0.000000659 -0.000000303 0.000000135 10 7 0.000003688 -0.000000759 0.000001066 11 6 -0.000001661 -0.000000371 -0.000000840 12 6 -0.000002138 -0.000000586 -0.000001176 13 6 -0.000000663 -0.000000884 -0.000000732 14 6 -0.000000710 -0.000000043 -0.000000332 15 6 -0.000000557 0.000000691 0.000000164 16 6 -0.000001247 0.000001399 0.000000230 17 6 -0.000001124 0.000002051 0.000000590 18 6 -0.000000302 0.000002068 0.000000920 19 6 0.000000394 0.000001482 0.000000836 20 6 0.000000188 0.000000649 0.000000470 21 6 -0.000000009 -0.000000142 -0.000000040 22 6 -0.000000104 -0.000000204 -0.000000156 23 6 -0.000000490 -0.000000364 -0.000000389 24 6 0.000000408 -0.000000362 -0.000000053 25 6 0.000001103 -0.000000466 0.000000208 26 6 0.000000891 -0.000000591 0.000000052 27 6 0.000001550 -0.000000684 0.000000272 28 6 0.000002444 -0.000000611 0.000000668 29 6 0.000002681 -0.000000477 0.000000799 30 6 0.000002012 -0.000000399 0.000000586 31 6 0.000003144 -0.000000694 0.000000891 32 1 -0.000001654 -0.000000215 -0.000000757 33 1 -0.000002566 -0.000000642 -0.000001341 34 1 -0.000001920 0.000001432 -0.000000046 35 1 -0.000000206 0.000002652 0.000001263 36 1 0.000000705 -0.000000207 0.000000175 37 1 -0.000000839 -0.000000410 -0.000000555 38 1 0.000000208 -0.000000632 -0.000000231 39 1 0.000001391 -0.000000774 0.000000158 40 1 0.000003360 -0.000000434 0.000001104 41 1 0.000002169 -0.000000301 0.000000705 42 1 -0.000000002 -0.000001103 -0.000000547 43 1 -0.000000878 -0.000001384 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003688 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 58 DE= 5.46D-12 DEPred=-9.96D-12 R=-5.48D-01 Trust test=-5.48D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00075 0.00332 0.00522 0.00617 0.00970 Eigenvalues --- 0.01177 0.01342 0.01500 0.01635 0.01828 Eigenvalues --- 0.01857 0.01920 0.01935 0.02082 0.02117 Eigenvalues --- 0.02127 0.02153 0.02181 0.02189 0.02216 Eigenvalues --- 0.02226 0.02240 0.02254 0.02259 0.02289 Eigenvalues --- 0.02299 0.02394 0.02481 0.02498 0.02505 Eigenvalues --- 0.02688 0.03608 0.04710 0.05309 0.05509 Eigenvalues --- 0.05686 0.06416 0.06531 0.07261 0.07400 Eigenvalues --- 0.07962 0.08348 0.09146 0.11933 0.12754 Eigenvalues --- 0.14354 0.15705 0.15882 0.15960 0.15983 Eigenvalues --- 0.16004 0.16004 0.16018 0.16067 0.16108 Eigenvalues --- 0.16140 0.16655 0.19834 0.21669 0.22098 Eigenvalues --- 0.23004 0.23061 0.23145 0.23667 0.23843 Eigenvalues --- 0.23886 0.24280 0.24606 0.24940 0.25001 Eigenvalues --- 0.25193 0.25763 0.25851 0.26094 0.26502 Eigenvalues --- 0.28623 0.29089 0.32942 0.33937 0.34756 Eigenvalues --- 0.34944 0.35437 0.35526 0.35780 0.35844 Eigenvalues --- 0.35878 0.35925 0.35958 0.36148 0.36332 Eigenvalues --- 0.36443 0.36484 0.36760 0.38260 0.40867 Eigenvalues --- 0.41209 0.41462 0.42248 0.42620 0.42976 Eigenvalues --- 0.43895 0.45291 0.45774 0.46302 0.46533 Eigenvalues --- 0.46898 0.47153 0.47552 0.47683 0.49943 Eigenvalues --- 0.50290 0.52160 0.52301 0.52559 0.53564 Eigenvalues --- 0.53849 0.55099 0.55974 0.57210 0.57810 Eigenvalues --- 0.60618 0.67091 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.23617756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52344 0.47656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 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1.78506 0.00000 0.00000 -0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 -0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 0.00000 1.95728 A9 2.01039 0.00000 -0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21961 -0.00000 -0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 -0.00000 0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A19 1.88811 -0.00000 -0.00000 0.00000 -0.00000 1.88811 A20 1.92175 0.00000 -0.00000 0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-6.974376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878220 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576314 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442863 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230702 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084070 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744435 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881319 32 1 0 5.052638 8.090694 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203579 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216600 5.374962 12.012056 39 1 0 0.571475 6.221784 14.214433 40 1 0 0.611054 10.235978 12.695442 41 1 0 1.258817 9.376375 10.469782 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713874 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030003 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041947 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986013 31 C 8.165363 13.548007 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392001 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457019 4.463550 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273092 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814804 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738584 5.332847 4.409898 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969820 7.610224 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220959 27 C 12.702964 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948636 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213322 9.408432 10.341692 40 H 12.356162 11.481121 9.143447 8.407707 8.940531 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081479 5.487700 4.281428 23 C 6.429809 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849795 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425576 11.301438 11.383101 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612894 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007959 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491305 9.164417 8.798787 7.666212 38 H 8.995257 10.102545 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372089 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513691 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878635 4.599910 6.240410 6.583537 7.951014 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789515 8.447906 35 H 11.195303 12.224228 12.143853 11.016262 9.869402 36 H 6.234843 7.305211 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260338 9.410278 9.523975 8.513083 7.227746 43 H 7.752983 9.007016 9.373235 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572829 0.000000 35 H 13.352882 5.625586 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988260 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308444 11.142392 41 H 4.583000 10.754398 8.960130 7.903369 9.014743 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530861 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855281 43 H 3.371978 6.051337 7.701064 9.821682 9.108213 41 42 43 41 H 0.000000 42 H 6.495849 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758664490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406748163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1747 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2356 1500. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000248 -0.000000566 2 9 -0.000001810 0.000002723 0.000000662 3 9 0.000000864 -0.000000027 0.000000322 4 8 -0.000001574 0.000000077 -0.000000580 5 1 -0.000001699 0.000000664 -0.000000338 6 7 -0.000002457 -0.000000365 -0.000001149 7 7 -0.000000932 -0.000000567 -0.000000659 8 7 -0.000001264 -0.000000716 -0.000000856 9 7 0.000000647 -0.000000282 0.000000116 10 7 0.000003691 -0.000000754 0.000001085 11 6 -0.000001674 -0.000000356 -0.000000845 12 6 -0.000002168 -0.000000578 -0.000001145 13 6 -0.000000668 -0.000000876 -0.000000704 14 6 -0.000000712 -0.000000080 -0.000000296 15 6 -0.000000565 0.000000767 0.000000130 16 6 -0.000001265 0.000001406 0.000000209 17 6 -0.000001123 0.000002045 0.000000602 18 6 -0.000000291 0.000002088 0.000000932 19 6 0.000000427 0.000001360 0.000000886 20 6 0.000000251 0.000000741 0.000000475 21 6 0.000000016 -0.000000155 -0.000000065 22 6 -0.000000076 -0.000000201 -0.000000154 23 6 -0.000000508 -0.000000361 -0.000000374 24 6 0.000000414 -0.000000369 -0.000000014 25 6 0.000001109 -0.000000460 0.000000204 26 6 0.000000902 -0.000000590 0.000000061 27 6 0.000001566 -0.000000654 0.000000280 28 6 0.000002447 -0.000000606 0.000000659 29 6 0.000002658 -0.000000493 0.000000821 30 6 0.000001991 -0.000000401 0.000000594 31 6 0.000003146 -0.000000709 0.000000845 32 1 -0.000001650 -0.000000216 -0.000000761 33 1 -0.000002576 -0.000000640 -0.000001342 34 1 -0.000001923 0.000001420 -0.000000040 35 1 -0.000000214 0.000002658 0.000001252 36 1 0.000000699 -0.000000195 0.000000177 37 1 -0.000000847 -0.000000423 -0.000000543 38 1 0.000000224 -0.000000641 -0.000000236 39 1 0.000001404 -0.000000774 0.000000159 40 1 0.000003350 -0.000000443 0.000001097 41 1 0.000002156 -0.000000299 0.000000695 42 1 0.000000003 -0.000001091 -0.000000550 43 1 -0.000000880 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 59 DE= -2.82D-11 DEPred=-6.97D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00523 0.00610 0.00963 Eigenvalues --- 0.01174 0.01341 0.01501 0.01636 0.01823 Eigenvalues --- 0.01855 0.01912 0.01930 0.02079 0.02117 Eigenvalues --- 0.02126 0.02153 0.02181 0.02189 0.02216 Eigenvalues --- 0.02226 0.02240 0.02254 0.02258 0.02290 Eigenvalues --- 0.02306 0.02392 0.02482 0.02491 0.02505 Eigenvalues --- 0.02690 0.03607 0.04713 0.05310 0.05504 Eigenvalues --- 0.05674 0.06409 0.06512 0.07252 0.07395 Eigenvalues --- 0.07961 0.08349 0.09140 0.11912 0.12748 Eigenvalues --- 0.14288 0.15707 0.15885 0.15958 0.15979 Eigenvalues --- 0.16004 0.16004 0.16018 0.16066 0.16106 Eigenvalues --- 0.16143 0.16651 0.19848 0.21616 0.22090 Eigenvalues --- 0.23003 0.23054 0.23136 0.23667 0.23847 Eigenvalues --- 0.23894 0.24276 0.24607 0.24937 0.24996 Eigenvalues --- 0.25205 0.25745 0.25853 0.26100 0.26513 Eigenvalues --- 0.28611 0.29089 0.32944 0.33937 0.34760 Eigenvalues --- 0.34941 0.35437 0.35523 0.35779 0.35843 Eigenvalues --- 0.35878 0.35924 0.35957 0.36147 0.36331 Eigenvalues --- 0.36442 0.36489 0.36771 0.38259 0.40866 Eigenvalues --- 0.41203 0.41446 0.42165 0.42626 0.42976 Eigenvalues --- 0.43882 0.45283 0.45762 0.46302 0.46512 Eigenvalues --- 0.46894 0.47152 0.47556 0.47675 0.49942 Eigenvalues --- 0.50291 0.52127 0.52292 0.52560 0.53501 Eigenvalues --- 0.53837 0.55087 0.55957 0.57217 0.57807 Eigenvalues --- 0.60626 0.67075 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.22306673D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.42085828D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00002 0.00002 0.05474 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.392077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411642 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811848 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533837 7 7 0 4.822157 8.232168 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169709 15.926183 11 6 0 4.928109 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346070 3.235619 17 6 0 0.554575 8.056643 2.294450 18 6 0 0.537565 9.448279 2.270509 19 6 0 1.343658 10.155485 3.146262 20 6 0 2.095173 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083646 6.438359 12.146934 27 6 0 0.721005 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744409 9.176052 12.536861 30 6 0 1.106475 8.695391 11.293629 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634908 5.108475 3.351430 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148504 9.934287 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646884 4.628551 9.985834 38 1 0 1.216649 5.374966 12.012068 39 1 0 0.571527 6.221787 14.214446 40 1 0 0.611007 10.235973 12.695432 41 1 0 1.258768 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850457 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446683 4.551580 0.965018 0.000000 6 N 6.823576 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655609 4.713873 4.189951 4.253852 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236777 5.126660 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457118 32 H 8.269675 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877339 8.762895 7.110750 7.027192 39 H 6.720496 12.876460 10.421465 9.388045 9.293861 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925742 6.578423 6.594193 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138337 3.715572 3.436121 5.578505 12.897950 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674858 19 C 5.527073 4.017107 4.465790 6.152012 12.902410 20 C 4.936584 3.326947 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123191 35 H 6.247847 5.344958 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685704 38 H 11.132004 10.507775 9.416229 4.059949 5.615693 39 H 13.391992 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102647 7.267930 8.220965 27 C 12.702961 11.331432 9.338058 8.525686 9.415433 28 C 12.949201 11.759846 9.599945 8.809922 9.569904 29 C 11.978225 10.948638 8.688519 7.912544 8.566405 30 C 10.639336 9.578769 7.349330 6.542418 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651501 6.784378 38 H 11.430289 9.852460 8.139244 7.309608 8.353235 39 H 13.576362 12.119834 10.213310 9.408431 10.341699 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922947 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222205 7.786730 6.640634 24 C 6.543792 7.632540 7.996976 7.391723 6.289237 25 C 7.848484 8.849800 9.096235 8.427991 7.404187 26 C 8.959506 9.998510 10.339323 9.741496 8.707825 27 C 10.184028 11.161035 11.412168 10.768730 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305149 10.272043 9.460536 8.610956 30 C 8.171975 9.038685 9.072332 8.280564 7.362019 31 C 11.784320 12.612901 12.634181 11.874108 11.033893 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995272 10.102566 10.580690 10.073332 8.995897 39 H 11.058748 12.060402 12.372108 11.771783 10.783480 40 H 9.913765 10.626998 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518353 33 H 9.578149 10.928652 11.474390 10.772803 9.401826 34 H 8.946702 10.225815 10.607211 9.789513 8.447902 35 H 11.195319 12.224244 12.143861 11.016260 9.869398 36 H 6.234842 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523973 8.513089 7.227752 43 H 7.752970 9.007004 9.373231 8.572314 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352890 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292046 6.988264 10.098558 38 H 4.566918 12.444488 9.314621 8.853690 11.463650 39 H 2.665394 14.558645 11.651422 11.032377 13.185335 40 H 2.667071 13.165150 11.392689 10.308437 11.142383 41 H 4.583000 10.754405 8.960136 7.903358 9.014729 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425852 10.337544 8.855292 43 H 3.371978 6.051334 7.701043 9.821664 9.108223 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757854313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405937993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3338 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000246 -0.000000535 2 9 -0.000001809 0.000002722 0.000000666 3 9 0.000000908 0.000000014 0.000000368 4 8 -0.000001571 0.000000085 -0.000000578 5 1 -0.000001708 0.000000655 -0.000000341 6 7 -0.000002477 -0.000000359 -0.000001142 7 7 -0.000000930 -0.000000571 -0.000000658 8 7 -0.000001269 -0.000000698 -0.000000852 9 7 0.000000638 -0.000000289 0.000000113 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001669 -0.000000367 -0.000000835 12 6 -0.000002149 -0.000000581 -0.000001164 13 6 -0.000000671 -0.000000882 -0.000000723 14 6 -0.000000704 -0.000000038 -0.000000325 15 6 -0.000000560 0.000000685 0.000000152 16 6 -0.000001253 0.000001404 0.000000229 17 6 -0.000001120 0.000002065 0.000000594 18 6 -0.000000299 0.000002075 0.000000934 19 6 0.000000383 0.000001435 0.000000836 20 6 0.000000221 0.000000678 0.000000448 21 6 0.000000007 -0.000000152 -0.000000058 22 6 -0.000000080 -0.000000208 -0.000000139 23 6 -0.000000503 -0.000000364 -0.000000391 24 6 0.000000423 -0.000000370 -0.000000039 25 6 0.000001109 -0.000000462 0.000000209 26 6 0.000000896 -0.000000595 0.000000053 27 6 0.000001556 -0.000000679 0.000000277 28 6 0.000002444 -0.000000611 0.000000670 29 6 0.000002675 -0.000000477 0.000000802 30 6 0.000002006 -0.000000397 0.000000581 31 6 0.000003140 -0.000000694 0.000000889 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002570 -0.000000644 -0.000001340 34 1 -0.000001920 0.000001428 -0.000000038 35 1 -0.000000202 0.000002651 0.000001265 36 1 0.000000700 -0.000000196 0.000000177 37 1 -0.000000841 -0.000000415 -0.000000550 38 1 0.000000212 -0.000000637 -0.000000235 39 1 0.000001395 -0.000000775 0.000000158 40 1 0.000003356 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000703 42 1 0.000000003 -0.000001096 -0.000000549 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 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 0.000000010 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 60 DE= 1.77D-11 DEPred=-1.39D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00335 0.00520 0.00614 0.00967 Eigenvalues --- 0.01176 0.01339 0.01498 0.01636 0.01816 Eigenvalues --- 0.01855 0.01910 0.01924 0.02075 0.02117 Eigenvalues --- 0.02128 0.02152 0.02181 0.02189 0.02215 Eigenvalues --- 0.02226 0.02241 0.02254 0.02259 0.02286 Eigenvalues --- 0.02296 0.02394 0.02481 0.02496 0.02505 Eigenvalues --- 0.02691 0.03606 0.04707 0.05301 0.05509 Eigenvalues --- 0.05676 0.06414 0.06527 0.07257 0.07401 Eigenvalues --- 0.07961 0.08348 0.09142 0.11913 0.12751 Eigenvalues --- 0.14309 0.15699 0.15878 0.15959 0.15980 Eigenvalues --- 0.16003 0.16004 0.16018 0.16067 0.16108 Eigenvalues --- 0.16143 0.16650 0.19830 0.21634 0.22095 Eigenvalues --- 0.23004 0.23062 0.23140 0.23664 0.23848 Eigenvalues --- 0.23888 0.24265 0.24605 0.24938 0.24992 Eigenvalues --- 0.25204 0.25745 0.25850 0.26107 0.26521 Eigenvalues --- 0.28631 0.29111 0.32946 0.33930 0.34760 Eigenvalues --- 0.34941 0.35436 0.35525 0.35778 0.35843 Eigenvalues --- 0.35878 0.35924 0.35957 0.36144 0.36331 Eigenvalues --- 0.36441 0.36491 0.36761 0.38254 0.40871 Eigenvalues --- 0.41178 0.41452 0.42143 0.42633 0.42976 Eigenvalues --- 0.43869 0.45258 0.45754 0.46304 0.46499 Eigenvalues --- 0.46887 0.47159 0.47559 0.47664 0.49957 Eigenvalues --- 0.50283 0.52121 0.52297 0.52559 0.53518 Eigenvalues --- 0.53852 0.55094 0.55952 0.57231 0.57816 Eigenvalues --- 0.60633 0.67036 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.13227378D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42345283D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06407 -0.00000 0.00000 -0.00004 -0.00004 0.06403 D82 -3.07646 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.269318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194146 7.364204 1.411656 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755044 5.899291 5.089554 5 1 0 1.811864 5.708084 5.018061 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822148 8.232178 2.564838 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900222 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926176 11 6 0 4.928100 7.576319 1.427609 12 6 0 4.727047 6.045463 2.830638 13 6 0 4.437070 7.514200 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346060 3.235626 17 6 0 0.554566 8.056628 2.294460 18 6 0 0.537549 9.448264 2.270518 19 6 0 1.343642 10.155476 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230706 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083600 6.438356 12.146922 27 6 0 0.720955 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744452 9.176057 12.536869 30 6 0 1.106521 8.695395 11.293639 31 6 0 0.174139 8.771631 14.881317 32 1 0 5.052629 8.090699 0.489247 33 1 0 4.634924 5.108485 3.351426 34 1 0 1.258520 6.267430 3.203583 35 1 0 -0.148526 9.934268 1.583071 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985836 38 1 0 1.216566 5.374960 12.012048 39 1 0 0.571439 6.221782 14.214424 40 1 0 0.611084 10.235981 12.695447 41 1 0 1.258850 9.376378 10.469789 42 1 0 4.715254 8.544910 5.033075 43 1 0 5.022918 6.850468 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092552 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669980 7 N 6.485007 5.219810 3.473518 4.011168 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320866 14.626523 11.545923 11.681450 11.607923 11 C 7.236778 5.126661 4.672853 4.576509 5.108090 12 C 5.570428 5.288736 4.851541 3.002143 3.660183 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809785 18 C 7.062617 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415286 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784017 7.036721 6.335832 6.300105 26 C 4.663309 10.850612 8.384964 7.272604 7.203077 27 C 6.038812 12.026916 9.400580 8.610376 8.532672 28 C 6.743294 12.239099 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.547998 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225225 5.589633 6.057192 33 H 5.027581 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186394 7.624837 5.178450 5.086393 38 H 4.369988 10.877294 8.762900 7.110750 7.027176 39 H 6.720497 12.876417 10.421468 9.388045 9.293848 40 H 7.134599 11.671309 8.200166 9.014048 8.993664 41 H 4.954032 9.392009 5.925735 6.578424 6.594205 42 H 4.883998 6.213771 2.329985 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017511 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635999 12.033275 16 C 4.138338 3.715571 3.436123 5.578499 12.897940 17 C 4.757155 4.279740 4.388883 6.619441 13.694247 18 C 5.457019 4.463550 4.867878 6.859755 13.674843 19 C 5.527072 4.017105 4.465790 6.152007 12.902399 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656088 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986499 4.119184 3.586319 5.784568 13.123182 35 H 6.247847 5.344958 5.864173 7.792318 14.363480 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657891 3.329748 7.685707 38 H 11.132019 10.507793 9.416250 4.059951 5.615693 39 H 13.392004 12.562765 11.560997 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841801 3.482092 41 H 10.143359 8.746116 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875194 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709523 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969821 7.610227 5.670959 4.773294 5.745910 25 C 10.326079 9.035677 6.991301 6.140951 7.020057 26 C 11.444598 10.011106 8.102663 7.267932 8.220955 27 C 12.702968 11.331444 9.338073 8.525688 9.415423 28 C 12.949202 11.759850 9.599950 8.809922 9.569899 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784374 38 H 11.430303 9.852480 8.139269 7.309612 8.353222 39 H 13.576373 12.119850 10.213330 9.408434 10.341687 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026629 6.719715 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487699 4.281427 23 C 6.429806 7.627407 8.222197 7.786725 6.640630 24 C 6.543785 7.632531 7.996967 7.391716 6.289233 25 C 7.848476 8.849790 9.096224 8.427984 7.404182 26 C 8.959487 9.998485 10.339298 9.741479 8.707816 27 C 10.184010 11.161010 11.412143 10.768713 9.792237 28 C 10.425571 11.301431 11.383094 10.643789 9.750544 29 C 9.494487 10.305150 10.272043 9.460535 8.610954 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784310 12.612887 12.634166 11.874097 11.033887 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037068 5.143739 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491301 9.164412 8.798784 7.666210 38 H 8.995245 10.102530 10.580657 10.073310 8.995886 39 H 11.058724 12.060368 12.372075 11.771761 10.783469 40 H 9.913773 10.627009 10.454906 9.577578 8.820742 41 H 7.513696 8.311063 8.231251 7.365336 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939752 11.272960 33 H 4.633205 5.290976 6.669682 7.266770 8.715783 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010248 7.079620 9.171221 8.915221 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869767 7.065003 43 H 2.813103 3.526462 5.232354 5.432891 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664551 13.857842 12.840701 11.518347 33 H 9.578163 10.928665 11.474396 10.772803 9.401824 34 H 8.946683 10.225796 10.607202 9.789515 8.447906 35 H 11.195289 12.224214 12.143844 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260345 9.410286 9.523977 8.513080 7.227742 43 H 7.752995 9.007026 9.373239 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008713 3.572831 0.000000 35 H 13.352872 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292051 6.988257 10.098548 38 H 4.566917 12.444500 9.314642 8.853662 11.463610 39 H 2.665394 14.558654 11.651440 11.032351 13.185294 40 H 2.667071 13.165139 11.392684 10.308446 11.142395 41 H 4.583000 10.754393 8.960127 7.903374 9.014750 42 H 10.847165 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425881 10.337567 8.855274 43 H 3.371978 6.051341 7.701081 9.821696 9.108208 41 42 43 41 H 0.000000 42 H 6.495839 0.000000 43 H 6.739898 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759454406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407538075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000040 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3436 1156. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 -0.000000224 -0.000000576 2 9 -0.000001804 0.000002723 0.000000657 3 9 0.000000859 -0.000000035 0.000000318 4 8 -0.000001555 0.000000074 -0.000000573 5 1 -0.000001717 0.000000667 -0.000000338 6 7 -0.000002419 -0.000000352 -0.000001172 7 7 -0.000000944 -0.000000572 -0.000000649 8 7 -0.000001246 -0.000000734 -0.000000875 9 7 0.000000635 -0.000000262 0.000000110 10 7 0.000003704 -0.000000760 0.000001069 11 6 -0.000001687 -0.000000361 -0.000000857 12 6 -0.000002209 -0.000000557 -0.000001099 13 6 -0.000000672 -0.000000871 -0.000000683 14 6 -0.000000735 -0.000000089 -0.000000270 15 6 -0.000000553 0.000000754 0.000000128 16 6 -0.000001278 0.000001403 0.000000189 17 6 -0.000001118 0.000002091 0.000000617 18 6 -0.000000282 0.000002070 0.000000938 19 6 0.000000401 0.000001314 0.000000871 20 6 0.000000279 0.000000781 0.000000477 21 6 0.000000038 -0.000000180 -0.000000117 22 6 -0.000000056 -0.000000231 -0.000000131 23 6 -0.000000509 -0.000000371 -0.000000379 24 6 0.000000402 -0.000000369 0.000000000 25 6 0.000001120 -0.000000445 0.000000201 26 6 0.000000900 -0.000000591 0.000000057 27 6 0.000001577 -0.000000659 0.000000276 28 6 0.000002462 -0.000000626 0.000000629 29 6 0.000002652 -0.000000484 0.000000813 30 6 0.000001998 -0.000000416 0.000000580 31 6 0.000003113 -0.000000683 0.000000907 32 1 -0.000001646 -0.000000217 -0.000000765 33 1 -0.000002582 -0.000000647 -0.000001340 34 1 -0.000001929 0.000001420 -0.000000041 35 1 -0.000000213 0.000002661 0.000001256 36 1 0.000000698 -0.000000176 0.000000186 37 1 -0.000000848 -0.000000424 -0.000000537 38 1 0.000000230 -0.000000647 -0.000000243 39 1 0.000001404 -0.000000776 0.000000166 40 1 0.000003348 -0.000000438 0.000001100 41 1 0.000002150 -0.000000297 0.000000694 42 1 0.000000007 -0.000001081 -0.000000549 43 1 -0.000000876 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000015 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 61 DE= -1.09D-11 DEPred=-3.27D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00099 0.00336 0.00522 0.00612 0.00963 Eigenvalues --- 0.01176 0.01338 0.01500 0.01637 0.01813 Eigenvalues --- 0.01855 0.01905 0.01925 0.02075 0.02117 Eigenvalues --- 0.02128 0.02152 0.02181 0.02190 0.02216 Eigenvalues --- 0.02226 0.02241 0.02254 0.02258 0.02290 Eigenvalues --- 0.02302 0.02396 0.02482 0.02493 0.02505 Eigenvalues --- 0.02693 0.03607 0.04710 0.05308 0.05508 Eigenvalues --- 0.05681 0.06414 0.06520 0.07257 0.07406 Eigenvalues --- 0.07960 0.08349 0.09137 0.11908 0.12749 Eigenvalues --- 0.14276 0.15703 0.15881 0.15958 0.15976 Eigenvalues --- 0.16003 0.16004 0.16018 0.16067 0.16107 Eigenvalues --- 0.16145 0.16654 0.19846 0.21598 0.22090 Eigenvalues --- 0.23003 0.23063 0.23135 0.23663 0.23852 Eigenvalues --- 0.23898 0.24262 0.24607 0.24936 0.24989 Eigenvalues --- 0.25220 0.25732 0.25852 0.26114 0.26532 Eigenvalues --- 0.28622 0.29120 0.32948 0.33935 0.34762 Eigenvalues --- 0.34938 0.35439 0.35523 0.35777 0.35842 Eigenvalues --- 0.35878 0.35924 0.35956 0.36145 0.36331 Eigenvalues --- 0.36440 0.36497 0.36778 0.38263 0.40871 Eigenvalues --- 0.41173 0.41447 0.42107 0.42637 0.42977 Eigenvalues --- 0.43865 0.45250 0.45751 0.46304 0.46483 Eigenvalues --- 0.46888 0.47161 0.47566 0.47659 0.49959 Eigenvalues --- 0.50290 0.52126 0.52288 0.52564 0.53478 Eigenvalues --- 0.53835 0.55080 0.55951 0.57242 0.57815 Eigenvalues --- 0.60643 0.67049 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.39090880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.86615207D-04 Skip linear search -- no minimum in search direction. 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 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 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2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.328465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411640 3 9 0 2.990893 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056643 2.294449 18 6 0 0.537566 9.448279 2.270508 19 6 0 1.343658 10.155486 3.146261 20 6 0 2.095173 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106474 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052648 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216651 5.374966 12.012069 39 1 0 0.571530 6.221787 14.214447 40 1 0 0.611005 10.235973 12.695432 41 1 0 1.258766 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022907 6.850457 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570424 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026949 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001892 6.986010 31 C 8.165362 13.548016 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679626 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178451 5.086397 38 H 4.369987 10.877341 8.762894 7.110750 7.027192 39 H 6.720496 12.876462 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925742 6.578423 6.594193 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715571 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457020 4.463551 4.867878 6.859762 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784574 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190225 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289237 25 C 7.848485 8.849801 9.096236 8.427992 7.404188 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362019 31 C 11.784321 12.612902 12.634182 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102567 10.580692 10.073333 8.995898 39 H 11.058750 12.060403 12.372109 11.771785 10.783481 40 H 9.913765 10.626998 10.454898 9.577574 8.820742 41 H 7.513682 8.311044 8.231234 7.365326 6.487562 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583540 7.951019 35 H 6.010250 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946703 10.225816 10.607212 9.789513 8.447903 35 H 11.195321 12.224246 12.143862 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513088 7.227752 43 H 7.752969 9.007002 9.373230 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292045 6.988265 10.098559 38 H 4.566918 12.444487 9.314619 8.853691 11.463652 39 H 2.665394 14.558644 11.651421 11.032378 13.185336 40 H 2.667071 13.165151 11.392689 10.308438 11.142384 41 H 4.583000 10.754405 8.960136 7.903358 9.014729 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425851 10.337543 8.855292 43 H 3.371978 6.051333 7.701041 9.821663 9.108223 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757731476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405815157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2332 1508. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000252 -0.000000533 2 9 -0.000001811 0.000002722 0.000000667 3 9 0.000000916 0.000000020 0.000000370 4 8 -0.000001575 0.000000085 -0.000000582 5 1 -0.000001704 0.000000656 -0.000000341 6 7 -0.000002488 -0.000000359 -0.000001134 7 7 -0.000000926 -0.000000569 -0.000000660 8 7 -0.000001272 -0.000000692 -0.000000847 9 7 0.000000646 -0.000000298 0.000000120 10 7 0.000003687 -0.000000759 0.000001069 11 6 -0.000001665 -0.000000369 -0.000000833 12 6 -0.000002137 -0.000000588 -0.000001178 13 6 -0.000000667 -0.000000884 -0.000000732 14 6 -0.000000700 -0.000000037 -0.000000329 15 6 -0.000000559 0.000000687 0.000000160 16 6 -0.000001252 0.000001401 0.000000230 17 6 -0.000001123 0.000002049 0.000000591 18 6 -0.000000301 0.000002076 0.000000929 19 6 0.000000393 0.000001459 0.000000840 20 6 0.000000206 0.000000664 0.000000448 21 6 -0.000000003 -0.000000144 -0.000000045 22 6 -0.000000090 -0.000000200 -0.000000145 23 6 -0.000000499 -0.000000362 -0.000000387 24 6 0.000000422 -0.000000366 -0.000000048 25 6 0.000001105 -0.000000466 0.000000211 26 6 0.000000895 -0.000000593 0.000000054 27 6 0.000001552 -0.000000680 0.000000275 28 6 0.000002443 -0.000000609 0.000000670 29 6 0.000002679 -0.000000478 0.000000803 30 6 0.000002006 -0.000000396 0.000000586 31 6 0.000003147 -0.000000697 0.000000882 32 1 -0.000001654 -0.000000215 -0.000000756 33 1 -0.000002568 -0.000000642 -0.000001341 34 1 -0.000001918 0.000001429 -0.000000039 35 1 -0.000000205 0.000002651 0.000001263 36 1 0.000000701 -0.000000202 0.000000175 37 1 -0.000000842 -0.000000412 -0.000000552 38 1 0.000000210 -0.000000635 -0.000000234 39 1 0.000001393 -0.000000774 0.000000157 40 1 0.000003358 -0.000000436 0.000001102 41 1 0.000002166 -0.000000302 0.000000703 42 1 0.000000001 -0.000001098 -0.000000549 43 1 -0.000000880 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 62 DE= 5.00D-12 DEPred=-4.33D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00079 0.00333 0.00521 0.00616 0.00965 Eigenvalues --- 0.01177 0.01338 0.01498 0.01636 0.01806 Eigenvalues --- 0.01855 0.01900 0.01927 0.02073 0.02117 Eigenvalues --- 0.02129 0.02152 0.02181 0.02189 0.02215 Eigenvalues --- 0.02226 0.02243 0.02254 0.02258 0.02287 Eigenvalues --- 0.02297 0.02397 0.02481 0.02496 0.02505 Eigenvalues --- 0.02694 0.03607 0.04709 0.05299 0.05510 Eigenvalues --- 0.05679 0.06419 0.06527 0.07259 0.07409 Eigenvalues --- 0.07961 0.08348 0.09142 0.11923 0.12753 Eigenvalues --- 0.14296 0.15697 0.15872 0.15958 0.15978 Eigenvalues --- 0.16004 0.16004 0.16018 0.16068 0.16110 Eigenvalues --- 0.16145 0.16656 0.19841 0.21618 0.22094 Eigenvalues --- 0.23004 0.23073 0.23144 0.23662 0.23859 Eigenvalues --- 0.23890 0.24253 0.24603 0.24938 0.24986 Eigenvalues --- 0.25220 0.25738 0.25851 0.26120 0.26542 Eigenvalues --- 0.28641 0.29143 0.32951 0.33937 0.34762 Eigenvalues --- 0.34937 0.35436 0.35525 0.35777 0.35843 Eigenvalues --- 0.35878 0.35924 0.35956 0.36143 0.36331 Eigenvalues --- 0.36439 0.36499 0.36772 0.38251 0.40878 Eigenvalues --- 0.41162 0.41450 0.42092 0.42643 0.42977 Eigenvalues --- 0.43857 0.45228 0.45746 0.46306 0.46474 Eigenvalues --- 0.46883 0.47167 0.47567 0.47650 0.49972 Eigenvalues --- 0.50280 0.52120 0.52298 0.52564 0.53486 Eigenvalues --- 0.53850 0.55085 0.55956 0.57259 0.57826 Eigenvalues --- 0.60652 0.67034 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.17071315D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93352041D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06407 -0.00000 0.00000 -0.00006 -0.00006 0.06401 D82 -3.07646 -0.00000 0.00000 -0.00006 -0.00006 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.369372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233551 5.343869 7.762158 2 9 0 -0.194151 7.364196 1.411663 3 9 0 2.990884 10.101070 4.849360 4 8 0 2.755051 5.899291 5.089555 5 1 0 1.811871 5.708081 5.018064 6 7 0 4.878219 6.224151 1.533829 7 7 0 4.822144 8.232182 2.564835 8 7 0 4.703251 7.230548 3.464204 9 7 0 1.900226 7.716738 8.766761 10 7 0 -0.130830 9.169714 15.926173 11 6 0 4.928096 7.576324 1.427605 12 6 0 4.727051 6.045467 2.830635 13 6 0 4.437073 7.514204 4.849665 14 6 0 2.941349 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145944 16 6 0 1.276685 7.346055 3.235630 17 6 0 0.554562 8.056622 2.294465 18 6 0 0.537542 9.448258 2.270522 19 6 0 1.343636 10.155472 3.146268 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586663 7.821012 6.499981 22 6 0 2.230711 7.104948 7.620887 23 6 0 1.795491 5.502637 9.373627 24 6 0 1.660195 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083581 6.438355 12.146917 27 6 0 0.720934 6.909008 13.395059 28 6 0 0.549524 8.281514 13.593651 29 6 0 0.744469 9.176059 12.536872 30 6 0 1.106540 8.695397 11.293643 31 6 0 0.174134 8.771633 14.881314 32 1 0 5.052621 8.090704 0.489243 33 1 0 4.634931 5.108488 3.351424 34 1 0 1.258522 6.267425 3.203587 35 1 0 -0.148536 9.934260 1.583077 36 1 0 2.594665 8.895070 6.619307 37 1 0 1.646909 4.628549 9.985837 38 1 0 1.216531 5.374957 12.012040 39 1 0 0.571402 6.221780 14.214414 40 1 0 0.611116 10.235985 12.695454 41 1 0 1.258885 9.376381 10.469797 42 1 0 4.715255 8.544914 5.033073 43 1 0 5.022924 6.850473 5.482022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092548 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823580 5.200343 5.439235 4.154102 4.669980 7 N 6.485009 5.219810 3.473516 4.011168 4.631540 8 N 5.303903 5.311810 3.618115 2.865222 3.618351 9 N 2.598239 7.655597 4.713874 4.189951 4.253850 10 N 9.320866 14.626514 11.545922 11.681450 11.607922 11 C 7.236780 5.126662 4.672851 4.576509 5.108089 12 C 5.570431 5.288738 4.851540 3.002144 3.660184 13 C 4.248350 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041210 2.343191 3.623907 2.777721 2.479204 17 C 6.330378 1.348839 4.079573 4.160379 3.809784 18 C 7.062614 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694598 22 C 1.766739 6.670955 4.151623 2.852400 2.983514 23 C 1.677479 8.415280 6.560758 4.408102 4.360437 24 C 2.557224 8.556795 6.030003 4.879617 4.868849 25 C 3.983334 9.784010 7.036721 6.335833 6.300104 26 C 4.663309 10.850598 8.384965 7.272604 7.203073 27 C 6.038813 12.026902 9.400580 8.610376 8.532668 28 C 6.743294 12.239091 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062250 8.381061 8.348574 30 C 4.997428 10.055715 6.859697 7.001893 6.986017 31 C 8.165363 13.547990 10.504361 10.525684 10.457115 32 H 8.269676 5.376550 5.225222 5.589632 6.057191 33 H 5.027584 5.671942 5.465581 2.679630 3.332697 34 H 4.752284 2.554243 4.517353 2.435569 1.977722 35 H 8.057733 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186388 7.624838 5.178450 5.086391 38 H 4.369988 10.877274 8.762902 7.110750 7.027169 39 H 6.720497 12.876398 10.421469 9.388045 9.293843 40 H 7.134599 11.671314 8.200164 9.014049 8.993667 41 H 4.954033 9.392017 5.925733 6.578425 6.594210 42 H 4.884000 6.213772 2.329984 3.293161 4.059247 43 H 3.905058 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521162 14.280626 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312688 13 C 3.585194 2.425741 1.439032 4.671216 12.095267 14 C 4.258238 3.349730 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635997 12.033271 16 C 4.138339 3.715571 3.436123 5.578496 12.897934 17 C 4.757155 4.279740 4.388884 6.619437 13.694240 18 C 5.457019 4.463550 4.867879 6.859751 13.674835 19 C 5.527072 4.017105 4.465790 6.152004 12.902393 20 C 4.936582 3.326943 3.467592 5.038947 12.099143 21 C 5.697707 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808967 2.298151 7.752034 24 C 8.845136 7.970458 6.993360 1.333174 6.837658 25 C 10.265079 9.271312 8.354490 2.431122 5.370319 26 C 11.273101 10.440832 9.440292 3.704947 4.818495 27 C 12.587328 11.656092 10.704398 4.843996 3.498975 28 C 12.977274 11.827616 10.998349 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498019 8.739693 2.823622 4.818340 31 C 14.379619 13.175381 12.378944 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603594 14.047432 34 H 3.986500 4.119185 3.586320 5.784565 13.123177 35 H 6.247848 5.344958 5.864174 7.792313 14.363469 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657894 3.329748 7.685709 38 H 11.132026 10.507800 9.416260 4.059952 5.615692 39 H 13.392010 12.562771 11.561004 5.803240 3.480454 40 H 12.604953 11.152463 10.535379 4.841801 3.482092 41 H 10.143355 8.746110 8.096085 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938784 43 H 4.000180 3.234101 2.078037 4.614236 11.875199 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279817 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789348 7.190233 5.611647 4.708012 5.824300 24 C 8.969822 7.610229 5.670962 4.773294 5.745908 25 C 10.326080 9.035680 6.991303 6.140951 7.020055 26 C 11.444602 10.011111 8.102670 7.267933 8.220950 27 C 12.702971 11.331449 9.338079 8.525688 9.415419 28 C 12.949202 11.759853 9.599953 8.809922 9.569896 29 C 11.978217 10.948634 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349321 6.542416 7.238851 31 C 14.318911 13.167380 10.972136 10.203257 10.922685 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128219 5.423205 3.867523 36 H 5.842753 5.198206 2.903944 2.186798 2.666175 37 H 9.628026 7.917819 6.518611 5.651500 6.784372 38 H 11.430310 9.852489 8.139281 7.309614 8.353216 39 H 13.576378 12.119857 10.213339 9.408435 10.341681 40 H 12.356153 11.481115 9.143437 8.407705 8.940532 41 H 9.922930 9.026625 6.719707 5.935908 6.509154 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664445 6.081474 5.487697 4.281426 23 C 6.429802 7.627403 8.222193 7.786722 6.640629 24 C 6.543781 7.632526 7.996962 7.391713 6.289231 25 C 7.848471 8.849784 9.096218 8.427979 7.404180 26 C 8.959478 9.998473 10.339287 9.741472 8.707812 27 C 10.184001 11.160998 11.412131 10.768705 9.792232 28 C 10.425566 11.301424 11.383087 10.643783 9.750541 29 C 9.494486 10.305149 10.272042 9.460533 8.610952 30 C 8.171979 9.038689 9.072335 8.280564 7.362018 31 C 11.784305 12.612880 12.634158 11.874091 11.033883 32 H 4.728090 4.846908 5.040024 5.007956 4.812413 33 H 4.037070 5.143740 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286096 8.491296 9.164408 8.798781 7.666208 38 H 8.995233 10.102514 10.580641 10.073300 8.995881 39 H 11.058712 12.060353 12.372059 11.771751 10.783463 40 H 9.913775 10.627012 10.454909 9.577578 8.820742 41 H 7.513701 8.311070 8.231258 7.365340 6.487567 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619747 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290977 6.669685 7.266773 8.715787 34 H 3.878634 4.599906 6.240403 6.583529 7.951006 35 H 6.010247 7.079617 9.171215 8.915216 9.955925 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736322 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051519 5.869770 7.065005 43 H 2.813104 3.526465 5.232358 5.432895 6.754631 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840698 11.518344 33 H 9.578170 10.928672 11.474400 10.772803 9.401824 34 H 8.946674 10.225788 10.607198 9.789515 8.447907 35 H 11.195275 12.224200 12.143835 11.016258 9.869401 36 H 6.234845 7.305212 7.293868 6.206428 4.909562 37 H 2.874543 4.204845 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260353 9.410293 9.523980 8.513077 7.227739 43 H 7.753006 9.007037 9.373244 8.572306 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894018 4.154534 0.000000 34 H 11.992342 5.008713 3.572833 0.000000 35 H 13.352862 5.625585 7.021159 4.248710 0.000000 36 H 8.610166 6.653288 5.401847 4.511866 5.828266 37 H 6.580266 10.666334 7.292055 6.988252 10.098543 38 H 4.566917 12.444505 9.314652 8.853649 11.463591 39 H 2.665394 14.558658 11.651448 11.032340 13.185276 40 H 2.667071 13.165135 11.392682 10.308449 11.142398 41 H 4.583000 10.754387 8.960124 7.903379 9.014757 42 H 10.847168 4.578920 3.826672 4.525812 6.122843 43 H 10.749340 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313337 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944319 2.472261 42 H 2.671264 7.020153 8.425894 10.337577 8.855268 43 H 3.371978 6.051345 7.701098 9.821710 9.108202 41 42 43 41 H 0.000000 42 H 6.495830 0.000000 43 H 6.739889 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760236124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408319789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000058 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2878 2691. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001098 -0.000000213 -0.000000584 2 9 -0.000001803 0.000002723 0.000000654 3 9 0.000000842 -0.000000050 0.000000306 4 8 -0.000001546 0.000000075 -0.000000567 5 1 -0.000001725 0.000000670 -0.000000338 6 7 -0.000002398 -0.000000352 -0.000001184 7 7 -0.000000949 -0.000000568 -0.000000645 8 7 -0.000001236 -0.000000747 -0.000000886 9 7 0.000000624 -0.000000255 0.000000110 10 7 0.000003711 -0.000000761 0.000001067 11 6 -0.000001694 -0.000000362 -0.000000859 12 6 -0.000002231 -0.000000547 -0.000001077 13 6 -0.000000674 -0.000000865 -0.000000667 14 6 -0.000000751 -0.000000105 -0.000000253 15 6 -0.000000553 0.000000770 0.000000118 16 6 -0.000001284 0.000001404 0.000000181 17 6 -0.000001114 0.000002112 0.000000625 18 6 -0.000000280 0.000002063 0.000000940 19 6 0.000000398 0.000001279 0.000000875 20 6 0.000000304 0.000000808 0.000000484 21 6 0.000000051 -0.000000197 -0.000000139 22 6 -0.000000041 -0.000000238 -0.000000130 23 6 -0.000000515 -0.000000375 -0.000000379 24 6 0.000000398 -0.000000367 0.000000011 25 6 0.000001127 -0.000000439 0.000000197 26 6 0.000000900 -0.000000590 0.000000055 27 6 0.000001585 -0.000000657 0.000000276 28 6 0.000002467 -0.000000633 0.000000617 29 6 0.000002644 -0.000000483 0.000000814 30 6 0.000001997 -0.000000424 0.000000575 31 6 0.000003099 -0.000000675 0.000000923 32 1 -0.000001643 -0.000000218 -0.000000768 33 1 -0.000002586 -0.000000649 -0.000001340 34 1 -0.000001932 0.000001418 -0.000000042 35 1 -0.000000213 0.000002664 0.000001255 36 1 0.000000698 -0.000000168 0.000000189 37 1 -0.000000847 -0.000000427 -0.000000533 38 1 0.000000236 -0.000000649 -0.000000244 39 1 0.000001407 -0.000000777 0.000000169 40 1 0.000003345 -0.000000438 0.000001101 41 1 0.000002146 -0.000000296 0.000000692 42 1 0.000000007 -0.000001076 -0.000000550 43 1 -0.000000874 -0.000001384 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003711 RMS 0.000001151 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 0.000000023 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 63 DE= 3.41D-11 DEPred=-6.37D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00102 0.00335 0.00522 0.00610 0.00963 Eigenvalues --- 0.01175 0.01338 0.01501 0.01637 0.01801 Eigenvalues --- 0.01853 0.01903 0.01925 0.02071 0.02117 Eigenvalues --- 0.02128 0.02152 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02242 0.02254 0.02258 0.02290 Eigenvalues --- 0.02301 0.02400 0.02482 0.02492 0.02505 Eigenvalues --- 0.02696 0.03608 0.04709 0.05312 0.05509 Eigenvalues --- 0.05694 0.06414 0.06517 0.07264 0.07413 Eigenvalues --- 0.07961 0.08349 0.09135 0.11910 0.12749 Eigenvalues --- 0.14252 0.15701 0.15881 0.15958 0.15974 Eigenvalues --- 0.16003 0.16004 0.16018 0.16068 0.16108 Eigenvalues --- 0.16147 0.16656 0.19851 0.21565 0.22087 Eigenvalues --- 0.23003 0.23069 0.23137 0.23664 0.23861 Eigenvalues --- 0.23906 0.24253 0.24607 0.24934 0.24983 Eigenvalues --- 0.25237 0.25725 0.25852 0.26124 0.26552 Eigenvalues --- 0.28627 0.29152 0.32952 0.33945 0.34763 Eigenvalues --- 0.34933 0.35438 0.35523 0.35777 0.35842 Eigenvalues --- 0.35878 0.35923 0.35956 0.36144 0.36331 Eigenvalues --- 0.36439 0.36506 0.36793 0.38273 0.40878 Eigenvalues --- 0.41156 0.41449 0.42101 0.42646 0.42978 Eigenvalues --- 0.43857 0.45221 0.45753 0.46307 0.46460 Eigenvalues --- 0.46884 0.47166 0.47575 0.47649 0.49977 Eigenvalues --- 0.50298 0.52142 0.52297 0.52565 0.53453 Eigenvalues --- 0.53835 0.55071 0.55963 0.57273 0.57825 Eigenvalues --- 0.60660 0.67050 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.14486500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01933955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 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2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 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0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07651 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.067842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811845 5.708090 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822158 8.232166 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576307 1.427616 12 6 0 4.727039 6.045452 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554576 8.056645 2.294449 18 6 0 0.537567 9.448281 2.270507 19 6 0 1.343660 10.155487 3.146261 20 6 0 2.095175 9.442866 4.036696 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083653 6.438359 12.146936 27 6 0 0.721013 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744403 9.176051 12.536860 30 6 0 1.106468 8.695390 11.293628 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052650 8.090687 0.489255 33 1 0 4.634905 5.108474 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148501 9.934290 1.583057 36 1 0 2.594657 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216662 5.374967 12.012071 39 1 0 0.571541 6.221787 14.214450 40 1 0 0.610995 10.235972 12.695429 41 1 0 1.258755 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189951 4.253853 10 N 9.320865 14.626544 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852400 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850649 8.384961 7.272604 7.203089 27 C 6.038811 12.026953 9.400578 8.610376 8.532683 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548018 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877346 8.762894 7.110750 7.027194 39 H 6.720496 12.876466 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954032 9.391982 5.925743 6.578423 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897952 17 C 4.757154 4.279741 4.388882 6.619449 13.694264 18 C 5.457020 4.463551 4.867877 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507772 9.416225 4.059949 5.615693 39 H 13.391990 12.562749 11.560977 5.803239 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011091 8.102644 7.267930 8.220966 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651501 6.784379 38 H 11.430286 9.852457 8.139240 7.309607 8.353237 39 H 13.576360 12.119831 10.213307 9.408431 10.341701 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922949 9.026641 6.719735 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281430 23 C 6.429814 7.627417 8.222207 7.786731 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959509 9.998514 10.339327 9.741499 8.707826 27 C 10.184031 11.161039 11.412172 10.768733 9.792248 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784322 12.612903 12.634184 11.874110 11.033895 32 H 4.728093 4.846911 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995276 10.102571 10.580696 10.073336 8.995899 39 H 11.058753 12.060407 12.372113 11.771787 10.783482 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311041 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079626 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857843 12.840708 11.518355 33 H 9.578147 10.928650 11.474389 10.772803 9.401826 34 H 8.946705 10.225818 10.607213 9.789513 8.447902 35 H 11.195324 12.224249 12.143864 11.016260 9.869397 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260325 9.410267 9.523972 8.513090 7.227754 43 H 7.752966 9.007000 9.373229 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352893 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444486 9.314617 8.853694 11.463657 39 H 2.665394 14.558643 11.651419 11.032381 13.185341 40 H 2.667071 13.165152 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014726 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425848 10.337540 8.855294 43 H 3.371978 6.051333 7.701036 9.821659 9.108226 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757566030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405649713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000248 -0.000000524 2 9 -0.000001814 0.000002720 0.000000664 3 9 0.000000922 0.000000024 0.000000372 4 8 -0.000001570 0.000000088 -0.000000579 5 1 -0.000001706 0.000000656 -0.000000341 6 7 -0.000002491 -0.000000355 -0.000001134 7 7 -0.000000927 -0.000000569 -0.000000662 8 7 -0.000001267 -0.000000690 -0.000000848 9 7 0.000000649 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000373 -0.000000831 12 6 -0.000002136 -0.000000589 -0.000001179 13 6 -0.000000665 -0.000000884 -0.000000734 14 6 -0.000000707 -0.000000035 -0.000000332 15 6 -0.000000555 0.000000677 0.000000168 16 6 -0.000001248 0.000001396 0.000000234 17 6 -0.000001123 0.000002049 0.000000590 18 6 -0.000000304 0.000002068 0.000000924 19 6 0.000000388 0.000001490 0.000000834 20 6 0.000000202 0.000000648 0.000000455 21 6 -0.000000006 -0.000000142 -0.000000046 22 6 -0.000000093 -0.000000206 -0.000000150 23 6 -0.000000494 -0.000000363 -0.000000391 24 6 0.000000416 -0.000000364 -0.000000052 25 6 0.000001105 -0.000000467 0.000000210 26 6 0.000000892 -0.000000591 0.000000050 27 6 0.000001550 -0.000000684 0.000000272 28 6 0.000002444 -0.000000611 0.000000669 29 6 0.000002683 -0.000000476 0.000000800 30 6 0.000002012 -0.000000398 0.000000585 31 6 0.000003144 -0.000000694 0.000000894 32 1 -0.000001654 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000643 -0.000001341 34 1 -0.000001919 0.000001431 -0.000000041 35 1 -0.000000205 0.000002652 0.000001263 36 1 0.000000704 -0.000000204 0.000000176 37 1 -0.000000840 -0.000000410 -0.000000555 38 1 0.000000207 -0.000000634 -0.000000233 39 1 0.000001390 -0.000000774 0.000000158 40 1 0.000003359 -0.000000435 0.000001104 41 1 0.000002168 -0.000000302 0.000000706 42 1 0.000000000 -0.000001100 -0.000000548 43 1 -0.000000879 -0.000001384 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 64 DE= -5.46D-12 DEPred=-1.07D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00075 0.00332 0.00521 0.00617 0.00966 Eigenvalues --- 0.01177 0.01336 0.01496 0.01637 0.01788 Eigenvalues --- 0.01853 0.01895 0.01928 0.02069 0.02118 Eigenvalues --- 0.02131 0.02152 0.02180 0.02189 0.02214 Eigenvalues --- 0.02226 0.02244 0.02254 0.02258 0.02284 Eigenvalues --- 0.02295 0.02400 0.02481 0.02497 0.02505 Eigenvalues --- 0.02697 0.03608 0.04709 0.05301 0.05512 Eigenvalues --- 0.05691 0.06421 0.06528 0.07267 0.07414 Eigenvalues --- 0.07961 0.08348 0.09142 0.11933 0.12755 Eigenvalues --- 0.14297 0.15691 0.15869 0.15958 0.15977 Eigenvalues --- 0.16003 0.16004 0.16018 0.16069 0.16113 Eigenvalues --- 0.16146 0.16656 0.19839 0.21603 0.22093 Eigenvalues --- 0.23004 0.23078 0.23150 0.23662 0.23869 Eigenvalues --- 0.23892 0.24243 0.24602 0.24937 0.24981 Eigenvalues --- 0.25232 0.25736 0.25850 0.26130 0.26561 Eigenvalues --- 0.28655 0.29177 0.32955 0.33949 0.34764 Eigenvalues --- 0.34933 0.35434 0.35525 0.35777 0.35843 Eigenvalues --- 0.35879 0.35924 0.35955 0.36143 0.36332 Eigenvalues --- 0.36438 0.36507 0.36782 0.38253 0.40887 Eigenvalues --- 0.41146 0.41450 0.42078 0.42652 0.42978 Eigenvalues --- 0.43849 0.45196 0.45750 0.46310 0.46452 Eigenvalues --- 0.46881 0.47174 0.47575 0.47640 0.49993 Eigenvalues --- 0.50285 0.52138 0.52306 0.52566 0.53462 Eigenvalues --- 0.53856 0.55081 0.55967 0.57290 0.57842 Eigenvalues --- 0.60671 0.67033 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.78182724D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52432 0.47568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-7.434856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233536 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811856 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576314 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442863 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720977 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744435 9.176054 12.536866 30 6 0 1.106502 8.695393 11.293635 31 6 0 0.174145 8.771630 14.881320 32 1 0 5.052638 8.090694 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216600 5.374962 12.012056 39 1 0 0.571476 6.221784 14.214433 40 1 0 0.611053 10.235978 12.695442 41 1 0 1.258816 9.376375 10.469782 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851542 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556807 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026932 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102691 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876437 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392001 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671212 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619445 13.694255 18 C 5.457020 4.463550 4.867878 6.859759 13.674852 19 C 5.527073 4.017107 4.465790 6.152010 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273092 10.440823 9.440279 3.704946 4.818495 27 C 12.587320 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814804 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416240 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220960 27 C 12.702964 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948636 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213321 9.408432 10.341693 40 H 12.356162 11.481121 9.143447 8.407707 8.940531 41 H 9.922940 9.026633 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222202 7.786728 6.640632 24 C 6.543789 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998497 10.339310 9.741487 8.707820 27 C 10.184019 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102546 10.580672 10.073320 8.995891 39 H 11.058735 12.060384 12.372090 11.771772 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513691 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089300 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955940 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578156 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607208 9.789516 8.447906 35 H 11.195303 12.224229 12.143853 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260337 9.410278 9.523974 8.513083 7.227746 43 H 7.752983 9.007015 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463628 39 H 2.665394 14.558650 11.651432 11.032363 13.185313 40 H 2.667071 13.165144 11.392685 10.308444 11.142392 41 H 4.583000 10.754398 8.960130 7.903369 9.014743 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530861 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425868 10.337556 8.855281 43 H 3.371978 6.051337 7.701064 9.821681 9.108213 41 42 43 41 H 0.000000 42 H 6.495849 0.000000 43 H 6.739907 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758535535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406619210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1912 13. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000248 -0.000000568 2 9 -0.000001809 0.000002724 0.000000662 3 9 0.000000861 -0.000000028 0.000000323 4 8 -0.000001576 0.000000073 -0.000000582 5 1 -0.000001701 0.000000664 -0.000000339 6 7 -0.000002459 -0.000000366 -0.000001145 7 7 -0.000000930 -0.000000561 -0.000000661 8 7 -0.000001267 -0.000000715 -0.000000854 9 7 0.000000641 -0.000000281 0.000000114 10 7 0.000003691 -0.000000753 0.000001086 11 6 -0.000001675 -0.000000358 -0.000000841 12 6 -0.000002166 -0.000000582 -0.000001150 13 6 -0.000000670 -0.000000876 -0.000000704 14 6 -0.000000707 -0.000000077 -0.000000299 15 6 -0.000000565 0.000000764 0.000000131 16 6 -0.000001268 0.000001404 0.000000209 17 6 -0.000001123 0.000002047 0.000000601 18 6 -0.000000290 0.000002088 0.000000935 19 6 0.000000424 0.000001357 0.000000885 20 6 0.000000259 0.000000746 0.000000471 21 6 0.000000017 -0.000000155 -0.000000068 22 6 -0.000000071 -0.000000202 -0.000000149 23 6 -0.000000510 -0.000000359 -0.000000372 24 6 0.000000418 -0.000000371 -0.000000014 25 6 0.000001110 -0.000000461 0.000000204 26 6 0.000000902 -0.000000589 0.000000061 27 6 0.000001566 -0.000000652 0.000000281 28 6 0.000002447 -0.000000605 0.000000661 29 6 0.000002658 -0.000000494 0.000000823 30 6 0.000001991 -0.000000401 0.000000594 31 6 0.000003148 -0.000000711 0.000000841 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000641 -0.000001341 34 1 -0.000001922 0.000001419 -0.000000038 35 1 -0.000000213 0.000002658 0.000001253 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000544 38 1 0.000000224 -0.000000642 -0.000000237 39 1 0.000001404 -0.000000774 0.000000158 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002155 -0.000000299 0.000000695 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000880 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 65 DE= -2.00D-11 DEPred=-7.43D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00523 0.00609 0.00960 Eigenvalues --- 0.01173 0.01335 0.01498 0.01637 0.01783 Eigenvalues --- 0.01852 0.01893 0.01924 0.02068 0.02118 Eigenvalues --- 0.02129 0.02152 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02244 0.02253 0.02258 0.02289 Eigenvalues --- 0.02299 0.02400 0.02481 0.02491 0.02505 Eigenvalues --- 0.02699 0.03609 0.04710 0.05304 0.05506 Eigenvalues --- 0.05676 0.06410 0.06508 0.07257 0.07409 Eigenvalues --- 0.07959 0.08349 0.09136 0.11907 0.12750 Eigenvalues --- 0.14227 0.15694 0.15873 0.15957 0.15972 Eigenvalues --- 0.16003 0.16004 0.16018 0.16068 0.16111 Eigenvalues --- 0.16148 0.16655 0.19853 0.21545 0.22086 Eigenvalues --- 0.23003 0.23077 0.23132 0.23664 0.23872 Eigenvalues --- 0.23901 0.24243 0.24602 0.24934 0.24978 Eigenvalues --- 0.25244 0.25722 0.25852 0.26134 0.26571 Eigenvalues --- 0.28636 0.29178 0.32956 0.33951 0.34764 Eigenvalues --- 0.34927 0.35435 0.35523 0.35775 0.35843 Eigenvalues --- 0.35879 0.35923 0.35955 0.36141 0.36331 Eigenvalues --- 0.36437 0.36512 0.36795 0.38251 0.40889 Eigenvalues --- 0.41135 0.41440 0.42018 0.42658 0.42979 Eigenvalues --- 0.43848 0.45188 0.45738 0.46309 0.46436 Eigenvalues --- 0.46880 0.47173 0.47575 0.47639 0.49995 Eigenvalues --- 0.50295 0.52113 0.52299 0.52568 0.53427 Eigenvalues --- 0.53829 0.55066 0.55965 0.57306 0.57836 Eigenvalues --- 0.60677 0.67031 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.26281349D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41669178D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00002 0.00002 0.05474 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.412796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411642 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811848 5.708090 5.018057 6 7 0 4.878219 6.224136 1.533838 7 7 0 4.822157 8.232168 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169709 15.926183 11 6 0 4.928109 7.576308 1.427615 12 6 0 4.727040 6.045454 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235619 17 6 0 0.554575 8.056643 2.294450 18 6 0 0.537565 9.448279 2.270509 19 6 0 1.343658 10.155486 3.146261 20 6 0 2.095174 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438359 12.146934 27 6 0 0.721006 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744409 9.176052 12.536861 30 6 0 1.106475 8.695391 11.293629 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148504 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646884 4.628551 9.985834 38 1 0 1.216650 5.374966 12.012068 39 1 0 0.571528 6.221787 14.214447 40 1 0 0.611006 10.235973 12.695432 41 1 0 1.258767 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850457 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253852 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236777 5.126660 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850644 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457118 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877340 8.762895 7.110750 7.027192 39 H 6.720496 12.876460 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925742 6.578423 6.594193 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897950 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017107 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123191 35 H 6.247847 5.344958 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507775 9.416228 4.059949 5.615693 39 H 13.391992 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102647 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415433 28 C 12.949201 11.759846 9.599945 8.809922 9.569904 29 C 11.978225 10.948638 8.688519 7.912544 8.566405 30 C 10.639336 9.578769 7.349330 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852460 8.139244 7.309608 8.353236 39 H 13.576362 12.119834 10.213310 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222205 7.786730 6.640634 24 C 6.543792 7.632540 7.996976 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959506 9.998510 10.339323 9.741496 8.707825 27 C 10.184028 11.161036 11.412169 10.768730 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305149 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784321 12.612901 12.634181 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995272 10.102566 10.580691 10.073332 8.995898 39 H 11.058749 12.060402 12.372108 11.771784 10.783481 40 H 9.913765 10.626997 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171230 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928652 11.474390 10.772803 9.401826 34 H 8.946702 10.225815 10.607211 9.789513 8.447902 35 H 11.195319 12.224245 12.143861 11.016260 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227752 43 H 7.752970 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352890 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098558 38 H 4.566918 12.444487 9.314620 8.853690 11.463651 39 H 2.665394 14.558645 11.651422 11.032377 13.185335 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754405 8.960136 7.903358 9.014728 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425852 10.337543 8.855292 43 H 3.371978 6.051334 7.701042 9.821664 9.108224 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757865986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405949665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2675 1725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2794 1285. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000247 -0.000000533 2 9 -0.000001810 0.000002722 0.000000666 3 9 0.000000910 0.000000014 0.000000367 4 8 -0.000001570 0.000000084 -0.000000578 5 1 -0.000001708 0.000000656 -0.000000340 6 7 -0.000002476 -0.000000357 -0.000001142 7 7 -0.000000930 -0.000000573 -0.000000659 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000642 -0.000000289 0.000000114 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001668 -0.000000367 -0.000000838 12 6 -0.000002150 -0.000000580 -0.000001164 13 6 -0.000000670 -0.000000884 -0.000000723 14 6 -0.000000705 -0.000000034 -0.000000327 15 6 -0.000000560 0.000000681 0.000000153 16 6 -0.000001252 0.000001405 0.000000227 17 6 -0.000001120 0.000002066 0.000000594 18 6 -0.000000298 0.000002073 0.000000934 19 6 0.000000383 0.000001439 0.000000834 20 6 0.000000216 0.000000678 0.000000452 21 6 0.000000006 -0.000000152 -0.000000057 22 6 -0.000000083 -0.000000208 -0.000000139 23 6 -0.000000501 -0.000000365 -0.000000391 24 6 0.000000420 -0.000000370 -0.000000040 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000896 -0.000000596 0.000000054 27 6 0.000001556 -0.000000680 0.000000276 28 6 0.000002444 -0.000000611 0.000000671 29 6 0.000002675 -0.000000476 0.000000802 30 6 0.000002006 -0.000000396 0.000000581 31 6 0.000003140 -0.000000694 0.000000889 32 1 -0.000001652 -0.000000215 -0.000000757 33 1 -0.000002570 -0.000000643 -0.000001340 34 1 -0.000001920 0.000001429 -0.000000039 35 1 -0.000000202 0.000002651 0.000001265 36 1 0.000000700 -0.000000196 0.000000177 37 1 -0.000000842 -0.000000414 -0.000000550 38 1 0.000000212 -0.000000637 -0.000000235 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000703 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 66 DE= -2.32D-11 DEPred=-1.41D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00335 0.00519 0.00614 0.00964 Eigenvalues --- 0.01176 0.01333 0.01494 0.01637 0.01772 Eigenvalues --- 0.01852 0.01889 0.01927 0.02066 0.02118 Eigenvalues --- 0.02131 0.02152 0.02180 0.02190 0.02214 Eigenvalues --- 0.02225 0.02244 0.02254 0.02258 0.02282 Eigenvalues --- 0.02295 0.02402 0.02480 0.02496 0.02505 Eigenvalues --- 0.02700 0.03607 0.04705 0.05294 0.05511 Eigenvalues --- 0.05678 0.06418 0.06523 0.07261 0.07411 Eigenvalues --- 0.07960 0.08348 0.09138 0.11911 0.12752 Eigenvalues --- 0.14256 0.15688 0.15864 0.15957 0.15975 Eigenvalues --- 0.16003 0.16004 0.16018 0.16069 0.16113 Eigenvalues --- 0.16148 0.16652 0.19834 0.21570 0.22090 Eigenvalues --- 0.23004 0.23076 0.23142 0.23660 0.23875 Eigenvalues --- 0.23893 0.24234 0.24602 0.24934 0.24976 Eigenvalues --- 0.25241 0.25727 0.25850 0.26139 0.26578 Eigenvalues --- 0.28657 0.29199 0.32957 0.33944 0.34764 Eigenvalues --- 0.34926 0.35430 0.35525 0.35775 0.35843 Eigenvalues --- 0.35879 0.35923 0.35954 0.36139 0.36331 Eigenvalues --- 0.36437 0.36513 0.36786 0.38247 0.40892 Eigenvalues --- 0.41112 0.41447 0.42015 0.42664 0.42979 Eigenvalues --- 0.43838 0.45162 0.45735 0.46311 0.46425 Eigenvalues --- 0.46876 0.47179 0.47576 0.47633 0.50012 Eigenvalues --- 0.50290 0.52114 0.52305 0.52567 0.53439 Eigenvalues --- 0.53850 0.55073 0.55967 0.57324 0.57843 Eigenvalues --- 0.60685 0.66986 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.28706741D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42668339D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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-3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06407 -0.00000 0.00000 -0.00004 -0.00004 0.06403 D82 -3.07646 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.415833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194146 7.364204 1.411656 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755044 5.899291 5.089554 5 1 0 1.811864 5.708084 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822148 8.232178 2.564838 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926176 11 6 0 4.928100 7.576319 1.427608 12 6 0 4.727047 6.045463 2.830637 13 6 0 4.437070 7.514200 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346060 3.235626 17 6 0 0.554566 8.056628 2.294460 18 6 0 0.537549 9.448264 2.270518 19 6 0 1.343642 10.155476 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083600 6.438356 12.146922 27 6 0 0.720955 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744452 9.176057 12.536869 30 6 0 1.106521 8.695395 11.293639 31 6 0 0.174139 8.771631 14.881317 32 1 0 5.052629 8.090700 0.489247 33 1 0 4.634925 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203583 35 1 0 -0.148526 9.934268 1.583071 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985836 38 1 0 1.216565 5.374960 12.012048 39 1 0 0.571438 6.221782 14.214424 40 1 0 0.611085 10.235981 12.695448 41 1 0 1.258851 9.376378 10.469790 42 1 0 4.715254 8.544910 5.033075 43 1 0 5.022918 6.850468 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092552 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200341 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626523 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415286 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784017 7.036721 6.335832 6.300105 26 C 4.663309 10.850612 8.384964 7.272604 7.203077 27 C 6.038812 12.026916 9.400580 8.610376 8.532672 28 C 6.743294 12.239099 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.547998 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225225 5.589633 6.057192 33 H 5.027581 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186394 7.624837 5.178450 5.086393 38 H 4.369988 10.877294 8.762900 7.110750 7.027176 39 H 6.720497 12.876417 10.421468 9.388045 9.293848 40 H 7.134599 11.671309 8.200166 9.014048 8.993664 41 H 4.954032 9.392009 5.925735 6.578424 6.594205 42 H 4.883998 6.213771 2.329985 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635999 12.033275 16 C 4.138338 3.715571 3.436123 5.578499 12.897940 17 C 4.757155 4.279740 4.388883 6.619441 13.694247 18 C 5.457019 4.463550 4.867878 6.859755 13.674843 19 C 5.527072 4.017105 4.465790 6.152007 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656088 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986498 4.119184 3.586319 5.784568 13.123182 35 H 6.247847 5.344958 5.864173 7.792318 14.363479 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132019 10.507793 9.416250 4.059951 5.615693 39 H 13.392004 12.562766 11.560997 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841801 3.482092 41 H 10.143359 8.746116 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709523 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969821 7.610227 5.670959 4.773294 5.745910 25 C 10.326080 9.035677 6.991301 6.140951 7.020057 26 C 11.444598 10.011106 8.102663 7.267932 8.220955 27 C 12.702968 11.331444 9.338073 8.525688 9.415423 28 C 12.949202 11.759851 9.599950 8.809922 9.569899 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790410 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518609 5.651500 6.784374 38 H 11.430304 9.852480 8.139270 7.309612 8.353222 39 H 13.576373 12.119850 10.213331 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026629 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487699 4.281427 23 C 6.429806 7.627407 8.222197 7.786725 6.640630 24 C 6.543784 7.632531 7.996967 7.391716 6.289233 25 C 7.848476 8.849790 9.096224 8.427983 7.404182 26 C 8.959487 9.998484 10.339298 9.741479 8.707816 27 C 10.184009 11.161010 11.412143 10.768713 9.792237 28 C 10.425571 11.301431 11.383094 10.643789 9.750544 29 C 9.494487 10.305150 10.272043 9.460535 8.610954 30 C 8.171978 9.038689 9.072335 8.280564 7.362019 31 C 11.784310 12.612887 12.634166 11.874097 11.033887 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037068 5.143739 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491301 9.164412 8.798784 7.666210 38 H 8.995245 10.102529 10.580656 10.073310 8.995886 39 H 11.058723 12.060368 12.372074 11.771761 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513696 8.311063 8.231252 7.365336 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669682 7.266770 8.715784 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869767 7.065003 43 H 2.813103 3.526462 5.232354 5.432891 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664551 13.857842 12.840701 11.518347 33 H 9.578164 10.928666 11.474397 10.772803 9.401824 34 H 8.946683 10.225796 10.607202 9.789515 8.447906 35 H 11.195289 12.224214 12.143844 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260346 9.410286 9.523977 8.513080 7.227742 43 H 7.752995 9.007027 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352872 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580264 10.666334 7.292052 6.988256 10.098548 38 H 4.566917 12.444500 9.314642 8.853661 11.463609 39 H 2.665394 14.558654 11.651440 11.032351 13.185294 40 H 2.667071 13.165139 11.392684 10.308446 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014750 42 H 10.847165 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425882 10.337567 8.855274 43 H 3.371978 6.051341 7.701082 9.821696 9.108208 41 42 43 41 H 0.000000 42 H 6.495839 0.000000 43 H 6.739898 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759426801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407510470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2481 2403. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000220 -0.000000580 2 9 -0.000001804 0.000002723 0.000000656 3 9 0.000000855 -0.000000038 0.000000318 4 8 -0.000001554 0.000000077 -0.000000571 5 1 -0.000001720 0.000000667 -0.000000339 6 7 -0.000002417 -0.000000352 -0.000001173 7 7 -0.000000944 -0.000000569 -0.000000647 8 7 -0.000001245 -0.000000734 -0.000000877 9 7 0.000000630 -0.000000260 0.000000109 10 7 0.000003705 -0.000000760 0.000001068 11 6 -0.000001688 -0.000000364 -0.000000855 12 6 -0.000002210 -0.000000555 -0.000001097 13 6 -0.000000675 -0.000000869 -0.000000683 14 6 -0.000000733 -0.000000092 -0.000000269 15 6 -0.000000552 0.000000754 0.000000131 16 6 -0.000001280 0.000001403 0.000000190 17 6 -0.000001118 0.000002094 0.000000617 18 6 -0.000000283 0.000002067 0.000000938 19 6 0.000000397 0.000001313 0.000000870 20 6 0.000000288 0.000000782 0.000000477 21 6 0.000000039 -0.000000180 -0.000000122 22 6 -0.000000055 -0.000000235 -0.000000130 23 6 -0.000000511 -0.000000372 -0.000000379 24 6 0.000000405 -0.000000368 0.000000003 25 6 0.000001121 -0.000000443 0.000000200 26 6 0.000000899 -0.000000590 0.000000057 27 6 0.000001578 -0.000000657 0.000000276 28 6 0.000002462 -0.000000627 0.000000628 29 6 0.000002651 -0.000000486 0.000000815 30 6 0.000001999 -0.000000418 0.000000579 31 6 0.000003112 -0.000000682 0.000000910 32 1 -0.000001646 -0.000000217 -0.000000766 33 1 -0.000002582 -0.000000648 -0.000001340 34 1 -0.000001930 0.000001419 -0.000000042 35 1 -0.000000213 0.000002662 0.000001256 36 1 0.000000698 -0.000000175 0.000000187 37 1 -0.000000847 -0.000000426 -0.000000536 38 1 0.000000230 -0.000000647 -0.000000243 39 1 0.000001404 -0.000000776 0.000000166 40 1 0.000003347 -0.000000438 0.000001100 41 1 0.000002150 -0.000000297 0.000000693 42 1 0.000000008 -0.000001080 -0.000000550 43 1 -0.000000876 -0.000001384 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000015 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 67 DE= 1.46D-11 DEPred=-3.42D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00336 0.00522 0.00611 0.00960 Eigenvalues --- 0.01175 0.01333 0.01497 0.01637 0.01774 Eigenvalues --- 0.01852 0.01889 0.01927 0.02067 0.02118 Eigenvalues --- 0.02130 0.02152 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02244 0.02254 0.02258 0.02288 Eigenvalues --- 0.02298 0.02404 0.02481 0.02493 0.02505 Eigenvalues --- 0.02702 0.03608 0.04707 0.05303 0.05509 Eigenvalues --- 0.05683 0.06417 0.06516 0.07261 0.07417 Eigenvalues --- 0.07958 0.08349 0.09134 0.11904 0.12751 Eigenvalues --- 0.14225 0.15692 0.15869 0.15956 0.15972 Eigenvalues --- 0.16003 0.16004 0.16018 0.16070 0.16112 Eigenvalues --- 0.16150 0.16656 0.19851 0.21534 0.22086 Eigenvalues --- 0.23003 0.23080 0.23133 0.23661 0.23876 Eigenvalues --- 0.23904 0.24235 0.24603 0.24932 0.24975 Eigenvalues --- 0.25256 0.25719 0.25852 0.26143 0.26590 Eigenvalues --- 0.28646 0.29209 0.32959 0.33949 0.34764 Eigenvalues --- 0.34923 0.35433 0.35523 0.35774 0.35843 Eigenvalues --- 0.35879 0.35923 0.35954 0.36140 0.36331 Eigenvalues --- 0.36437 0.36518 0.36804 0.38254 0.40895 Eigenvalues --- 0.41118 0.41441 0.42000 0.42667 0.42979 Eigenvalues --- 0.43837 0.45156 0.45737 0.46311 0.46414 Eigenvalues --- 0.46879 0.47179 0.47577 0.47636 0.50014 Eigenvalues --- 0.50302 0.52125 0.52296 0.52571 0.53412 Eigenvalues --- 0.53827 0.55060 0.55973 0.57339 0.57841 Eigenvalues --- 0.60694 0.67012 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.80102320D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.87260800D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.501374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411640 3 9 0 2.990893 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448279 2.270508 19 6 0 1.343658 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106474 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052648 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216652 5.374966 12.012069 39 1 0 0.571531 6.221787 14.214447 40 1 0 0.611005 10.235973 12.695431 41 1 0 1.258765 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570424 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178451 5.086397 38 H 4.369987 10.877341 8.762894 7.110750 7.027193 39 H 6.720496 12.876462 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578423 6.594193 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457020 4.463551 4.867878 6.859762 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587316 11.656078 10.704380 4.843996 3.498975 28 C 12.977270 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190225 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011092 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289237 25 C 7.848485 8.849802 9.096236 8.427992 7.404188 26 C 8.959507 9.998512 10.339325 9.741497 8.707826 27 C 10.184029 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612902 12.634182 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491311 9.164422 8.798790 7.666214 38 H 8.995273 10.102567 10.580692 10.073333 8.995898 39 H 11.058750 12.060404 12.372109 11.771785 10.783481 40 H 9.913765 10.626998 10.454898 9.577574 8.820742 41 H 7.513681 8.311044 8.231234 7.365326 6.487562 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583540 7.951019 35 H 6.010250 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946703 10.225816 10.607212 9.789513 8.447903 35 H 11.195321 12.224246 12.143862 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260327 9.410268 9.523972 8.513088 7.227752 43 H 7.752968 9.007002 9.373230 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292045 6.988265 10.098559 38 H 4.566918 12.444487 9.314619 8.853691 11.463653 39 H 2.665394 14.558644 11.651421 11.032378 13.185337 40 H 2.667071 13.165151 11.392689 10.308438 11.142384 41 H 4.583000 10.754405 8.960136 7.903358 9.014729 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425851 10.337542 8.855292 43 H 3.371978 6.051333 7.701041 9.821662 9.108223 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757732842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405816523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3252 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000253 -0.000000530 2 9 -0.000001812 0.000002721 0.000000666 3 9 0.000000917 0.000000020 0.000000370 4 8 -0.000001575 0.000000082 -0.000000583 5 1 -0.000001703 0.000000656 -0.000000340 6 7 -0.000002488 -0.000000358 -0.000001134 7 7 -0.000000926 -0.000000571 -0.000000661 8 7 -0.000001271 -0.000000693 -0.000000846 9 7 0.000000649 -0.000000298 0.000000120 10 7 0.000003687 -0.000000758 0.000001070 11 6 -0.000001664 -0.000000368 -0.000000835 12 6 -0.000002138 -0.000000589 -0.000001178 13 6 -0.000000665 -0.000000885 -0.000000732 14 6 -0.000000701 -0.000000034 -0.000000331 15 6 -0.000000559 0.000000686 0.000000159 16 6 -0.000001251 0.000001401 0.000000229 17 6 -0.000001123 0.000002048 0.000000591 18 6 -0.000000301 0.000002077 0.000000930 19 6 0.000000394 0.000001461 0.000000840 20 6 0.000000202 0.000000663 0.000000449 21 6 -0.000000003 -0.000000143 -0.000000043 22 6 -0.000000090 -0.000000199 -0.000000145 23 6 -0.000000498 -0.000000362 -0.000000387 24 6 0.000000420 -0.000000367 -0.000000049 25 6 0.000001104 -0.000000467 0.000000211 26 6 0.000000896 -0.000000594 0.000000054 27 6 0.000001552 -0.000000681 0.000000275 28 6 0.000002443 -0.000000609 0.000000671 29 6 0.000002679 -0.000000477 0.000000802 30 6 0.000002006 -0.000000394 0.000000587 31 6 0.000003147 -0.000000698 0.000000881 32 1 -0.000001654 -0.000000215 -0.000000756 33 1 -0.000002568 -0.000000642 -0.000001341 34 1 -0.000001918 0.000001430 -0.000000039 35 1 -0.000000204 0.000002651 0.000001263 36 1 0.000000701 -0.000000203 0.000000175 37 1 -0.000000842 -0.000000412 -0.000000552 38 1 0.000000210 -0.000000635 -0.000000234 39 1 0.000001393 -0.000000774 0.000000157 40 1 0.000003358 -0.000000436 0.000001102 41 1 0.000002166 -0.000000302 0.000000704 42 1 0.000000001 -0.000001099 -0.000000548 43 1 -0.000000880 -0.000001383 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 68 DE= 2.82D-11 DEPred=-4.50D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00333 0.00521 0.00616 0.00962 Eigenvalues --- 0.01177 0.01332 0.01494 0.01637 0.01766 Eigenvalues --- 0.01853 0.01886 0.01931 0.02067 0.02118 Eigenvalues --- 0.02133 0.02151 0.02180 0.02190 0.02215 Eigenvalues --- 0.02225 0.02245 0.02254 0.02258 0.02284 Eigenvalues --- 0.02296 0.02407 0.02480 0.02497 0.02505 Eigenvalues --- 0.02702 0.03609 0.04707 0.05294 0.05512 Eigenvalues --- 0.05681 0.06422 0.06522 0.07263 0.07418 Eigenvalues --- 0.07959 0.08348 0.09138 0.11922 0.12754 Eigenvalues --- 0.14252 0.15688 0.15858 0.15956 0.15974 Eigenvalues --- 0.16003 0.16004 0.16018 0.16070 0.16115 Eigenvalues --- 0.16150 0.16660 0.19846 0.21561 0.22090 Eigenvalues --- 0.23004 0.23084 0.23147 0.23658 0.23885 Eigenvalues --- 0.23895 0.24227 0.24601 0.24933 0.24973 Eigenvalues --- 0.25254 0.25728 0.25851 0.26148 0.26599 Eigenvalues --- 0.28666 0.29228 0.32962 0.33952 0.34765 Eigenvalues --- 0.34922 0.35428 0.35526 0.35774 0.35843 Eigenvalues --- 0.35879 0.35923 0.35954 0.36138 0.36332 Eigenvalues --- 0.36436 0.36519 0.36798 0.38244 0.40900 Eigenvalues --- 0.41111 0.41445 0.41997 0.42673 0.42980 Eigenvalues --- 0.43829 0.45134 0.45735 0.46313 0.46407 Eigenvalues --- 0.46877 0.47186 0.47576 0.47633 0.50028 Eigenvalues --- 0.50292 0.52121 0.52306 0.52571 0.53418 Eigenvalues --- 0.53849 0.55066 0.55979 0.57358 0.57852 Eigenvalues --- 0.60704 0.66997 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.44892451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91565906D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06407 -0.00000 0.00000 -0.00006 -0.00006 0.06401 D82 -3.07646 -0.00000 0.00000 -0.00006 -0.00006 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.639920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233551 5.343868 7.762158 2 9 0 -0.194151 7.364195 1.411663 3 9 0 2.990884 10.101070 4.849360 4 8 0 2.755052 5.899291 5.089555 5 1 0 1.811872 5.708081 5.018064 6 7 0 4.878219 6.224151 1.533829 7 7 0 4.822144 8.232182 2.564835 8 7 0 4.703251 7.230548 3.464203 9 7 0 1.900226 7.716738 8.766761 10 7 0 -0.130830 9.169714 15.926173 11 6 0 4.928095 7.576324 1.427605 12 6 0 4.727051 6.045468 2.830635 13 6 0 4.437073 7.514204 4.849665 14 6 0 2.941349 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145944 16 6 0 1.276685 7.346055 3.235630 17 6 0 0.554562 8.056621 2.294466 18 6 0 0.537542 9.448257 2.270523 19 6 0 1.343635 10.155471 3.146269 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586663 7.821012 6.499981 22 6 0 2.230712 7.104948 7.620888 23 6 0 1.795491 5.502637 9.373627 24 6 0 1.660195 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083580 6.438355 12.146917 27 6 0 0.720933 6.909008 13.395059 28 6 0 0.549524 8.281514 13.593651 29 6 0 0.744470 9.176059 12.536872 30 6 0 1.106541 8.695397 11.293643 31 6 0 0.174134 8.771633 14.881314 32 1 0 5.052621 8.090705 0.489243 33 1 0 4.634932 5.108489 3.351424 34 1 0 1.258522 6.267425 3.203588 35 1 0 -0.148536 9.934259 1.583077 36 1 0 2.594665 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216528 5.374957 12.012039 39 1 0 0.571399 6.221780 14.214413 40 1 0 0.611118 10.235985 12.695454 41 1 0 1.258887 9.376381 10.469797 42 1 0 4.715255 8.544915 5.033072 43 1 0 5.022924 6.850473 5.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092548 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823580 5.200343 5.439235 4.154102 4.669980 7 N 6.485009 5.219810 3.473516 4.011168 4.631540 8 N 5.303903 5.311810 3.618115 2.865222 3.618351 9 N 2.598239 7.655597 4.713874 4.189951 4.253850 10 N 9.320866 14.626513 11.545922 11.681450 11.607922 11 C 7.236780 5.126661 4.672851 4.576509 5.108089 12 C 5.570431 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623907 2.777721 2.479204 17 C 6.330378 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415280 6.560758 4.408102 4.360436 24 C 2.557224 8.556794 6.030003 4.879617 4.868849 25 C 3.983334 9.784009 7.036721 6.335833 6.300104 26 C 4.663309 10.850597 8.384965 7.272604 7.203073 27 C 6.038812 12.026901 9.400580 8.610376 8.532668 28 C 6.743294 12.239090 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986017 31 C 8.165363 13.547989 10.504361 10.525685 10.457115 32 H 8.269676 5.376550 5.225222 5.589632 6.057191 33 H 5.027585 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057733 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186387 7.624838 5.178450 5.086391 38 H 4.369988 10.877272 8.762903 7.110750 7.027169 39 H 6.720497 12.876397 10.421469 9.388045 9.293842 40 H 7.134599 11.671314 8.200164 9.014049 8.993667 41 H 4.954033 9.392018 5.925732 6.578425 6.594211 42 H 4.884000 6.213772 2.329984 3.293161 4.059247 43 H 3.905058 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280626 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312688 13 C 3.585194 2.425741 1.439032 4.671216 12.095267 14 C 4.258238 3.349730 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635997 12.033271 16 C 4.138339 3.715571 3.436123 5.578496 12.897934 17 C 4.757155 4.279740 4.388884 6.619437 13.694239 18 C 5.457019 4.463550 4.867879 6.859751 13.674834 19 C 5.527072 4.017105 4.465790 6.152004 12.902392 20 C 4.936582 3.326943 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808967 2.298151 7.752034 24 C 8.845136 7.970458 6.993360 1.333174 6.837658 25 C 10.265079 9.271312 8.354490 2.431122 5.370319 26 C 11.273101 10.440833 9.440292 3.704947 4.818495 27 C 12.587329 11.656092 10.704399 4.843996 3.498975 28 C 12.977274 11.827616 10.998349 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498019 8.739693 2.823622 4.818340 31 C 14.379619 13.175381 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047433 34 H 3.986500 4.119185 3.586320 5.784565 13.123176 35 H 6.247848 5.344958 5.864174 7.792313 14.363469 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657894 3.329748 7.685709 38 H 11.132026 10.507801 9.416260 4.059952 5.615692 39 H 13.392010 12.562772 11.561005 5.803240 3.480454 40 H 12.604953 11.152463 10.535379 4.841801 3.482092 41 H 10.143355 8.746109 8.096085 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938784 43 H 4.000180 3.234101 2.078037 4.614236 11.875200 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789348 7.190233 5.611648 4.708012 5.824300 24 C 8.969822 7.610229 5.670962 4.773294 5.745908 25 C 10.326080 9.035680 6.991303 6.140951 7.020054 26 C 11.444602 10.011112 8.102670 7.267933 8.220950 27 C 12.702971 11.331450 9.338080 8.525689 9.415418 28 C 12.949202 11.759853 9.599953 8.809922 9.569896 29 C 11.978217 10.948634 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349321 6.542416 7.238851 31 C 14.318911 13.167380 10.972136 10.203257 10.922685 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128219 5.423205 3.867523 36 H 5.842753 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917819 6.518611 5.651501 6.784372 38 H 11.430310 9.852489 8.139281 7.309614 8.353216 39 H 13.576379 12.119857 10.213340 9.408435 10.341680 40 H 12.356153 11.481115 9.143437 8.407705 8.940532 41 H 9.922930 9.026624 6.719707 5.935908 6.509154 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487697 4.281426 23 C 6.429802 7.627402 8.222192 7.786721 6.640628 24 C 6.543781 7.632526 7.996962 7.391713 6.289231 25 C 7.848471 8.849784 9.096218 8.427979 7.404180 26 C 8.959478 9.998472 10.339286 9.741471 8.707811 27 C 10.184000 11.160998 11.412131 10.768704 9.792232 28 C 10.425566 11.301424 11.383086 10.643783 9.750541 29 C 9.494486 10.305149 10.272042 9.460533 8.610952 30 C 8.171979 9.038689 9.072335 8.280564 7.362018 31 C 11.784305 12.612879 12.634158 11.874091 11.033883 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143740 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286096 8.491295 9.164407 8.798781 7.666208 38 H 8.995232 10.102513 10.580640 10.073300 8.995881 39 H 11.058712 12.060352 12.372058 11.771750 10.783463 40 H 9.913775 10.627012 10.454909 9.577578 8.820742 41 H 7.513702 8.311070 8.231258 7.365340 6.487567 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669686 7.266774 8.715787 34 H 3.878634 4.599906 6.240402 6.583529 7.951006 35 H 6.010247 7.079617 9.171215 8.915215 9.955925 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051519 5.869770 7.065005 43 H 2.813104 3.526465 5.232359 5.432895 6.754631 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840698 11.518344 33 H 9.578171 10.928672 11.474400 10.772803 9.401824 34 H 8.946673 10.225787 10.607197 9.789515 8.447907 35 H 11.195274 12.224199 12.143835 11.016258 9.869401 36 H 6.234845 7.305212 7.293868 6.206428 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260354 9.410293 9.523980 8.513077 7.227738 43 H 7.753007 9.007037 9.373245 8.572306 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894019 4.154534 0.000000 34 H 11.992341 5.008713 3.572833 0.000000 35 H 13.352862 5.625584 7.021159 4.248710 0.000000 36 H 8.610166 6.653288 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292055 6.988252 10.098542 38 H 4.566917 12.444506 9.314653 8.853648 11.463590 39 H 2.665394 14.558658 11.651449 11.032339 13.185274 40 H 2.667071 13.165134 11.392682 10.308449 11.142398 41 H 4.583000 10.754387 8.960124 7.903380 9.014758 42 H 10.847168 4.578920 3.826672 4.525812 6.122843 43 H 10.749341 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788181 4.288554 4.944319 2.472261 42 H 2.671264 7.020153 8.425895 10.337578 8.855267 43 H 3.371978 6.051346 7.701099 9.821711 9.108202 41 42 43 41 H 0.000000 42 H 6.495829 0.000000 43 H 6.739888 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760263472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408347137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000059 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2332 1508. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000208 -0.000000589 2 9 -0.000001802 0.000002724 0.000000653 3 9 0.000000838 -0.000000053 0.000000304 4 8 -0.000001544 0.000000080 -0.000000564 5 1 -0.000001729 0.000000670 -0.000000339 6 7 -0.000002396 -0.000000351 -0.000001187 7 7 -0.000000950 -0.000000566 -0.000000643 8 7 -0.000001235 -0.000000746 -0.000000888 9 7 0.000000619 -0.000000253 0.000000109 10 7 0.000003712 -0.000000762 0.000001065 11 6 -0.000001695 -0.000000366 -0.000000858 12 6 -0.000002233 -0.000000544 -0.000001073 13 6 -0.000000678 -0.000000862 -0.000000667 14 6 -0.000000750 -0.000000110 -0.000000251 15 6 -0.000000551 0.000000771 0.000000122 16 6 -0.000001286 0.000001404 0.000000182 17 6 -0.000001114 0.000002115 0.000000625 18 6 -0.000000280 0.000002058 0.000000939 19 6 0.000000394 0.000001278 0.000000874 20 6 0.000000315 0.000000810 0.000000487 21 6 0.000000052 -0.000000198 -0.000000145 22 6 -0.000000042 -0.000000243 -0.000000130 23 6 -0.000000516 -0.000000377 -0.000000379 24 6 0.000000402 -0.000000365 0.000000015 25 6 0.000001128 -0.000000437 0.000000195 26 6 0.000000898 -0.000000588 0.000000055 27 6 0.000001586 -0.000000653 0.000000276 28 6 0.000002467 -0.000000634 0.000000615 29 6 0.000002642 -0.000000486 0.000000817 30 6 0.000001998 -0.000000428 0.000000573 31 6 0.000003099 -0.000000673 0.000000927 32 1 -0.000001643 -0.000000218 -0.000000769 33 1 -0.000002586 -0.000000651 -0.000001340 34 1 -0.000001934 0.000001416 -0.000000044 35 1 -0.000000214 0.000002665 0.000001255 36 1 0.000000698 -0.000000167 0.000000190 37 1 -0.000000847 -0.000000429 -0.000000533 38 1 0.000000236 -0.000000650 -0.000000244 39 1 0.000001408 -0.000000777 0.000000171 40 1 0.000003345 -0.000000437 0.000001101 41 1 0.000002146 -0.000000296 0.000000691 42 1 0.000000009 -0.000001075 -0.000000550 43 1 -0.000000873 -0.000001386 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001151 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 0.000000024 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 69 DE= -3.18D-11 DEPred=-6.64D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00335 0.00521 0.00609 0.00961 Eigenvalues --- 0.01174 0.01333 0.01497 0.01637 0.01768 Eigenvalues --- 0.01852 0.01892 0.01928 0.02066 0.02118 Eigenvalues --- 0.02131 0.02152 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02245 0.02254 0.02258 0.02290 Eigenvalues --- 0.02299 0.02409 0.02482 0.02492 0.02505 Eigenvalues --- 0.02705 0.03610 0.04706 0.05308 0.05510 Eigenvalues --- 0.05696 0.06416 0.06513 0.07267 0.07422 Eigenvalues --- 0.07959 0.08349 0.09132 0.11908 0.12752 Eigenvalues --- 0.14208 0.15692 0.15870 0.15956 0.15970 Eigenvalues --- 0.16003 0.16004 0.16018 0.16070 0.16113 Eigenvalues --- 0.16152 0.16661 0.19856 0.21505 0.22085 Eigenvalues --- 0.23003 0.23084 0.23135 0.23663 0.23884 Eigenvalues --- 0.23912 0.24232 0.24603 0.24931 0.24972 Eigenvalues --- 0.25271 0.25719 0.25853 0.26150 0.26608 Eigenvalues --- 0.28650 0.29240 0.32961 0.33959 0.34765 Eigenvalues --- 0.34918 0.35432 0.35524 0.35774 0.35843 Eigenvalues --- 0.35879 0.35923 0.35953 0.36140 0.36331 Eigenvalues --- 0.36437 0.36524 0.36820 0.38264 0.40903 Eigenvalues --- 0.41113 0.41444 0.42028 0.42676 0.42980 Eigenvalues --- 0.43833 0.45128 0.45745 0.46313 0.46398 Eigenvalues --- 0.46879 0.47185 0.47575 0.47640 0.50032 Eigenvalues --- 0.50316 0.52149 0.52304 0.52572 0.53395 Eigenvalues --- 0.53829 0.55053 0.55992 0.57375 0.57851 Eigenvalues --- 0.60710 0.67021 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.25376279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01911369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 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2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86931 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.120223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811845 5.708090 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822158 8.232166 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928111 7.576307 1.427616 12 6 0 4.727039 6.045452 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554576 8.056645 2.294448 18 6 0 0.537568 9.448281 2.270507 19 6 0 1.343660 10.155487 3.146261 20 6 0 2.095175 9.442866 4.036696 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083653 6.438359 12.146936 27 6 0 0.721013 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744403 9.176051 12.536860 30 6 0 1.106468 8.695390 11.293628 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052650 8.090687 0.489255 33 1 0 4.634905 5.108474 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148500 9.934290 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216663 5.374967 12.012071 39 1 0 0.571541 6.221787 14.214450 40 1 0 0.610995 10.235972 12.695429 41 1 0 1.258754 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189951 4.253853 10 N 9.320865 14.626544 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850649 8.384961 7.272604 7.203089 27 C 6.038811 12.026953 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548018 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877347 8.762894 7.110750 7.027195 39 H 6.720496 12.876467 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954032 9.391981 5.925743 6.578423 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897952 17 C 4.757154 4.279741 4.388882 6.619449 13.694264 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587315 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507772 9.416225 4.059949 5.615693 39 H 13.391990 12.562749 11.560976 5.803239 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969820 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430286 9.852457 8.139240 7.309607 8.353238 39 H 13.576360 12.119831 10.213307 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922949 9.026641 6.719735 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081482 5.487702 4.281430 23 C 6.429814 7.627417 8.222207 7.786731 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959509 9.998514 10.339327 9.741499 8.707827 27 C 10.184031 11.161040 11.412173 10.768733 9.792248 28 C 10.425583 11.301446 11.383110 10.643801 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784322 12.612903 12.634184 11.874111 11.033895 32 H 4.728093 4.846911 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995277 10.102572 10.580696 10.073336 8.995899 39 H 11.058753 12.060408 12.372113 11.771787 10.783482 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311041 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079626 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857843 12.840708 11.518355 33 H 9.578147 10.928650 11.474389 10.772803 9.401826 34 H 8.946705 10.225818 10.607213 9.789513 8.447902 35 H 11.195324 12.224250 12.143864 11.016260 9.869397 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410267 9.523972 8.513090 7.227754 43 H 7.752966 9.007000 9.373229 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008714 3.572826 0.000000 35 H 13.352893 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444486 9.314617 8.853694 11.463657 39 H 2.665394 14.558643 11.651419 11.032381 13.185341 40 H 2.667071 13.165152 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014726 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425847 10.337540 8.855294 43 H 3.371978 6.051332 7.701036 9.821659 9.108226 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757556427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405640110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000064 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1217 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000248 -0.000000522 2 9 -0.000001814 0.000002719 0.000000664 3 9 0.000000922 0.000000024 0.000000372 4 8 -0.000001570 0.000000086 -0.000000580 5 1 -0.000001705 0.000000656 -0.000000340 6 7 -0.000002491 -0.000000354 -0.000001134 7 7 -0.000000928 -0.000000571 -0.000000662 8 7 -0.000001266 -0.000000691 -0.000000848 9 7 0.000000652 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000372 -0.000000832 12 6 -0.000002136 -0.000000589 -0.000001179 13 6 -0.000000663 -0.000000885 -0.000000734 14 6 -0.000000709 -0.000000033 -0.000000333 15 6 -0.000000555 0.000000676 0.000000167 16 6 -0.000001247 0.000001397 0.000000233 17 6 -0.000001123 0.000002049 0.000000590 18 6 -0.000000304 0.000002068 0.000000924 19 6 0.000000389 0.000001493 0.000000834 20 6 0.000000200 0.000000647 0.000000456 21 6 -0.000000006 -0.000000140 -0.000000044 22 6 -0.000000094 -0.000000206 -0.000000150 23 6 -0.000000494 -0.000000362 -0.000000391 24 6 0.000000414 -0.000000365 -0.000000053 25 6 0.000001105 -0.000000467 0.000000211 26 6 0.000000893 -0.000000592 0.000000049 27 6 0.000001550 -0.000000686 0.000000272 28 6 0.000002445 -0.000000611 0.000000669 29 6 0.000002683 -0.000000475 0.000000799 30 6 0.000002012 -0.000000397 0.000000585 31 6 0.000003144 -0.000000694 0.000000893 32 1 -0.000001655 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000643 -0.000001341 34 1 -0.000001919 0.000001432 -0.000000041 35 1 -0.000000205 0.000002652 0.000001263 36 1 0.000000703 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000409 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000234 39 1 0.000001390 -0.000000774 0.000000157 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002168 -0.000000302 0.000000706 42 1 -0.000000000 -0.000001100 -0.000000548 43 1 -0.000000879 -0.000001384 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 0.000000018 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 70 DE= 8.19D-12 DEPred=-1.12D-11 R=-7.31D-01 Trust test=-7.31D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00074 0.00332 0.00520 0.00617 0.00963 Eigenvalues --- 0.01177 0.01330 0.01491 0.01636 0.01752 Eigenvalues --- 0.01852 0.01886 0.01933 0.02065 0.02118 Eigenvalues --- 0.02134 0.02151 0.02180 0.02190 0.02214 Eigenvalues --- 0.02226 0.02246 0.02254 0.02258 0.02283 Eigenvalues --- 0.02296 0.02410 0.02480 0.02498 0.02505 Eigenvalues --- 0.02705 0.03611 0.04707 0.05297 0.05514 Eigenvalues --- 0.05694 0.06423 0.06524 0.07271 0.07422 Eigenvalues --- 0.07959 0.08348 0.09138 0.11933 0.12756 Eigenvalues --- 0.14262 0.15684 0.15856 0.15956 0.15974 Eigenvalues --- 0.16003 0.16004 0.16018 0.16071 0.16117 Eigenvalues --- 0.16152 0.16663 0.19844 0.21553 0.22090 Eigenvalues --- 0.23004 0.23084 0.23155 0.23659 0.23893 Eigenvalues --- 0.23898 0.24222 0.24601 0.24932 0.24971 Eigenvalues --- 0.25264 0.25732 0.25851 0.26154 0.26617 Eigenvalues --- 0.28680 0.29261 0.32964 0.33965 0.34767 Eigenvalues --- 0.34919 0.35425 0.35527 0.35774 0.35844 Eigenvalues --- 0.35879 0.35923 0.35953 0.36138 0.36333 Eigenvalues --- 0.36436 0.36524 0.36809 0.38247 0.40909 Eigenvalues --- 0.41108 0.41447 0.42010 0.42681 0.42980 Eigenvalues --- 0.43824 0.45104 0.45744 0.46315 0.46393 Eigenvalues --- 0.46878 0.47192 0.47574 0.47636 0.50049 Eigenvalues --- 0.50303 0.52146 0.52315 0.52574 0.53402 Eigenvalues --- 0.53856 0.55063 0.55995 0.57392 0.57868 Eigenvalues --- 0.60723 0.67003 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.20443930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52619 0.47381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.694808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233536 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811856 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576314 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442863 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744435 9.176055 12.536866 30 6 0 1.106502 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090694 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216600 5.374962 12.012056 39 1 0 0.571476 6.221784 14.214433 40 1 0 0.611053 10.235978 12.695442 41 1 0 1.258816 9.376375 10.469782 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607925 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851542 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556807 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876437 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392001 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671212 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619445 13.694255 18 C 5.457020 4.463550 4.867878 6.859759 13.674852 19 C 5.527073 4.017107 4.465790 6.152010 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273092 10.440823 9.440279 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814804 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220960 27 C 12.702964 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948636 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213321 9.408432 10.341693 40 H 12.356162 11.481121 9.143447 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222202 7.786728 6.640632 24 C 6.543789 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998497 10.339310 9.741487 8.707820 27 C 10.184019 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102546 10.580672 10.073320 8.995891 39 H 11.058735 12.060384 12.372090 11.771772 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513691 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089300 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955940 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578156 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260337 9.410278 9.523974 8.513083 7.227746 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463628 39 H 2.665394 14.558650 11.651432 11.032363 13.185313 40 H 2.667071 13.165144 11.392685 10.308444 11.142392 41 H 4.583000 10.754398 8.960130 7.903369 9.014743 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530861 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855281 43 H 3.371978 6.051337 7.701064 9.821681 9.108213 41 42 43 41 H 0.000000 42 H 6.495849 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758543021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406626697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2416 1983. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000248 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000860 -0.000000029 0.000000322 4 8 -0.000001576 0.000000072 -0.000000583 5 1 -0.000001700 0.000000665 -0.000000338 6 7 -0.000002459 -0.000000366 -0.000001144 7 7 -0.000000930 -0.000000561 -0.000000662 8 7 -0.000001267 -0.000000715 -0.000000854 9 7 0.000000642 -0.000000281 0.000000114 10 7 0.000003691 -0.000000753 0.000001087 11 6 -0.000001674 -0.000000357 -0.000000841 12 6 -0.000002166 -0.000000583 -0.000001150 13 6 -0.000000670 -0.000000876 -0.000000704 14 6 -0.000000707 -0.000000077 -0.000000299 15 6 -0.000000565 0.000000765 0.000000131 16 6 -0.000001268 0.000001404 0.000000208 17 6 -0.000001124 0.000002047 0.000000601 18 6 -0.000000289 0.000002089 0.000000935 19 6 0.000000424 0.000001355 0.000000885 20 6 0.000000258 0.000000747 0.000000472 21 6 0.000000016 -0.000000154 -0.000000068 22 6 -0.000000071 -0.000000202 -0.000000149 23 6 -0.000000511 -0.000000358 -0.000000371 24 6 0.000000417 -0.000000372 -0.000000014 25 6 0.000001111 -0.000000462 0.000000204 26 6 0.000000903 -0.000000589 0.000000061 27 6 0.000001566 -0.000000651 0.000000281 28 6 0.000002447 -0.000000605 0.000000662 29 6 0.000002658 -0.000000494 0.000000824 30 6 0.000001991 -0.000000400 0.000000594 31 6 0.000003148 -0.000000712 0.000000839 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001253 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000237 39 1 0.000001404 -0.000000774 0.000000158 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002155 -0.000000299 0.000000695 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000880 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 71 DE= -1.00D-11 DEPred=-7.69D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00523 0.00608 0.00958 Eigenvalues --- 0.01172 0.01331 0.01494 0.01636 0.01751 Eigenvalues --- 0.01851 0.01885 0.01929 0.02065 0.02118 Eigenvalues --- 0.02132 0.02152 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02246 0.02253 0.02258 0.02289 Eigenvalues --- 0.02299 0.02410 0.02481 0.02491 0.02505 Eigenvalues --- 0.02707 0.03611 0.04708 0.05300 0.05508 Eigenvalues --- 0.05678 0.06412 0.06505 0.07260 0.07418 Eigenvalues --- 0.07957 0.08349 0.09132 0.11905 0.12753 Eigenvalues --- 0.14189 0.15687 0.15860 0.15955 0.15970 Eigenvalues --- 0.16003 0.16004 0.16018 0.16070 0.16115 Eigenvalues --- 0.16153 0.16661 0.19858 0.21492 0.22084 Eigenvalues --- 0.23003 0.23088 0.23132 0.23662 0.23892 Eigenvalues --- 0.23909 0.24224 0.24601 0.24929 0.24969 Eigenvalues --- 0.25276 0.25721 0.25853 0.26156 0.26626 Eigenvalues --- 0.28658 0.29264 0.32965 0.33965 0.34767 Eigenvalues --- 0.34914 0.35427 0.35524 0.35773 0.35843 Eigenvalues --- 0.35879 0.35922 0.35953 0.36137 0.36332 Eigenvalues --- 0.36436 0.36528 0.36823 0.38244 0.40913 Eigenvalues --- 0.41096 0.41436 0.41958 0.42686 0.42981 Eigenvalues --- 0.43824 0.45097 0.45734 0.46315 0.46380 Eigenvalues --- 0.46878 0.47191 0.47570 0.47640 0.50049 Eigenvalues --- 0.50315 0.52120 0.52306 0.52575 0.53377 Eigenvalues --- 0.53823 0.55048 0.55995 0.57409 0.57860 Eigenvalues --- 0.60729 0.67006 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.31560902D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41292060D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00002 0.00002 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.469360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811848 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169709 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235619 17 6 0 0.554575 8.056643 2.294450 18 6 0 0.537565 9.448279 2.270509 19 6 0 1.343658 10.155486 3.146261 20 6 0 2.095174 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438359 12.146935 27 6 0 0.721006 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744408 9.176052 12.536861 30 6 0 1.106474 8.695391 11.293629 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216651 5.374966 12.012068 39 1 0 0.571529 6.221787 14.214447 40 1 0 0.611006 10.235973 12.695431 41 1 0 1.258766 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236777 5.126660 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850644 8.384961 7.272604 7.203088 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457118 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877340 8.762895 7.110750 7.027192 39 H 6.720496 12.876460 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925742 6.578423 6.594193 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897950 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017107 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123191 35 H 6.247847 5.344958 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507775 9.416228 4.059949 5.615693 39 H 13.391992 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415433 28 C 12.949201 11.759846 9.599945 8.809922 9.569904 29 C 11.978225 10.948638 8.688519 7.912544 8.566405 30 C 10.639337 9.578769 7.349330 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852460 8.139243 7.309607 8.353236 39 H 13.576362 12.119833 10.213310 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222205 7.786731 6.640634 24 C 6.543792 7.632540 7.996976 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412169 10.768730 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305149 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784321 12.612901 12.634181 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102566 10.580691 10.073333 8.995898 39 H 11.058749 12.060402 12.372108 11.771784 10.783481 40 H 9.913765 10.626997 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928652 11.474390 10.772803 9.401826 34 H 8.946702 10.225815 10.607211 9.789513 8.447902 35 H 11.195320 12.224245 12.143861 11.016260 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227752 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352890 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314620 8.853690 11.463651 39 H 2.665394 14.558645 11.651422 11.032377 13.185335 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754405 8.960136 7.903358 9.014728 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425852 10.337543 8.855292 43 H 3.371978 6.051334 7.701042 9.821664 9.108224 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757849248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405932928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1720 544. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000247 -0.000000532 2 9 -0.000001810 0.000002722 0.000000666 3 9 0.000000911 0.000000015 0.000000367 4 8 -0.000001570 0.000000083 -0.000000579 5 1 -0.000001708 0.000000655 -0.000000340 6 7 -0.000002477 -0.000000357 -0.000001142 7 7 -0.000000930 -0.000000573 -0.000000659 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000641 -0.000000289 0.000000114 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001668 -0.000000367 -0.000000837 12 6 -0.000002149 -0.000000580 -0.000001165 13 6 -0.000000670 -0.000000884 -0.000000723 14 6 -0.000000705 -0.000000033 -0.000000328 15 6 -0.000000560 0.000000681 0.000000153 16 6 -0.000001252 0.000001404 0.000000228 17 6 -0.000001120 0.000002065 0.000000595 18 6 -0.000000298 0.000002074 0.000000934 19 6 0.000000383 0.000001440 0.000000834 20 6 0.000000216 0.000000677 0.000000450 21 6 0.000000006 -0.000000152 -0.000000056 22 6 -0.000000082 -0.000000208 -0.000000139 23 6 -0.000000501 -0.000000365 -0.000000392 24 6 0.000000421 -0.000000370 -0.000000041 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000896 -0.000000596 0.000000054 27 6 0.000001556 -0.000000680 0.000000277 28 6 0.000002444 -0.000000611 0.000000671 29 6 0.000002675 -0.000000476 0.000000801 30 6 0.000002006 -0.000000396 0.000000581 31 6 0.000003140 -0.000000694 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001340 34 1 -0.000001920 0.000001429 -0.000000038 35 1 -0.000000202 0.000002650 0.000001265 36 1 0.000000699 -0.000000196 0.000000177 37 1 -0.000000842 -0.000000414 -0.000000551 38 1 0.000000212 -0.000000636 -0.000000235 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 72 DE= 2.59D-11 DEPred=-1.47D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00335 0.00518 0.00613 0.00961 Eigenvalues --- 0.01176 0.01328 0.01490 0.01635 0.01740 Eigenvalues --- 0.01852 0.01882 0.01932 0.02063 0.02118 Eigenvalues --- 0.02134 0.02152 0.02180 0.02190 0.02214 Eigenvalues --- 0.02225 0.02247 0.02254 0.02258 0.02282 Eigenvalues --- 0.02296 0.02412 0.02480 0.02497 0.02505 Eigenvalues --- 0.02707 0.03610 0.04703 0.05290 0.05513 Eigenvalues --- 0.05680 0.06420 0.06520 0.07264 0.07419 Eigenvalues --- 0.07958 0.08348 0.09135 0.11910 0.12755 Eigenvalues --- 0.14223 0.15681 0.15851 0.15955 0.15973 Eigenvalues --- 0.16003 0.16004 0.16018 0.16071 0.16118 Eigenvalues --- 0.16153 0.16660 0.19839 0.21522 0.22088 Eigenvalues --- 0.23004 0.23082 0.23146 0.23657 0.23892 Eigenvalues --- 0.23902 0.24215 0.24601 0.24929 0.24968 Eigenvalues --- 0.25271 0.25728 0.25851 0.26159 0.26633 Eigenvalues --- 0.28682 0.29282 0.32965 0.33958 0.34767 Eigenvalues --- 0.34913 0.35420 0.35527 0.35772 0.35844 Eigenvalues --- 0.35879 0.35923 0.35952 0.36134 0.36333 Eigenvalues --- 0.36435 0.36528 0.36814 0.38242 0.40915 Eigenvalues --- 0.41075 0.41444 0.41962 0.42692 0.42981 Eigenvalues --- 0.43815 0.45073 0.45734 0.46315 0.46371 Eigenvalues --- 0.46875 0.47196 0.47568 0.47639 0.50067 Eigenvalues --- 0.50312 0.52121 0.52313 0.52575 0.53387 Eigenvalues --- 0.53850 0.55057 0.55996 0.57426 0.57867 Eigenvalues --- 0.60737 0.66962 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.38023541D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.41882134D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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-3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06407 -0.00000 0.00000 -0.00004 -0.00004 0.06403 D82 -3.07646 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.537929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194146 7.364203 1.411656 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811864 5.708084 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822148 8.232178 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926176 11 6 0 4.928100 7.576319 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437070 7.514201 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346059 3.235626 17 6 0 0.554566 8.056628 2.294460 18 6 0 0.537549 9.448264 2.270518 19 6 0 1.343642 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083599 6.438356 12.146922 27 6 0 0.720954 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744453 9.176057 12.536869 30 6 0 1.106522 8.695395 11.293639 31 6 0 0.174139 8.771631 14.881317 32 1 0 5.052629 8.090700 0.489246 33 1 0 4.634925 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203583 35 1 0 -0.148526 9.934268 1.583071 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985836 38 1 0 1.216564 5.374959 12.012048 39 1 0 0.571437 6.221782 14.214423 40 1 0 0.611086 10.235982 12.695448 41 1 0 1.258852 9.376378 10.469790 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022919 6.850469 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200341 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631541 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626523 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415286 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335833 6.300105 26 C 4.663309 10.850611 8.384964 7.272604 7.203077 27 C 6.038812 12.026916 9.400580 8.610376 8.532672 28 C 6.743294 12.239099 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.547998 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225225 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186394 7.624837 5.178450 5.086393 38 H 4.369988 10.877293 8.762900 7.110750 7.027176 39 H 6.720497 12.876416 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392009 5.925735 6.578424 6.594206 42 H 4.883998 6.213771 2.329985 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635999 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897940 17 C 4.757155 4.279740 4.388883 6.619440 13.694247 18 C 5.457019 4.463550 4.867878 6.859755 13.674842 19 C 5.527072 4.017105 4.465790 6.152007 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656088 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986498 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363479 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132019 10.507793 9.416251 4.059951 5.615692 39 H 13.392004 12.562766 11.560997 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841801 3.482092 41 H 10.143359 8.746116 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969821 7.610227 5.670959 4.773294 5.745910 25 C 10.326080 9.035677 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102663 7.267932 8.220955 27 C 12.702968 11.331444 9.338073 8.525688 9.415423 28 C 12.949202 11.759851 9.599950 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790410 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518609 5.651500 6.784374 38 H 11.430304 9.852480 8.139270 7.309612 8.353222 39 H 13.576374 12.119850 10.213331 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487698 4.281427 23 C 6.429806 7.627407 8.222197 7.786725 6.640630 24 C 6.543784 7.632531 7.996967 7.391716 6.289233 25 C 7.848475 8.849789 9.096224 8.427983 7.404182 26 C 8.959487 9.998484 10.339298 9.741479 8.707816 27 C 10.184009 11.161010 11.412143 10.768712 9.792236 28 C 10.425571 11.301431 11.383094 10.643788 9.750544 29 C 9.494487 10.305150 10.272043 9.460535 8.610954 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784310 12.612886 12.634166 11.874097 11.033886 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037068 5.143739 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491300 9.164412 8.798784 7.666210 38 H 8.995244 10.102529 10.580656 10.073310 8.995886 39 H 11.058723 12.060367 12.372074 11.771761 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513696 8.311063 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669682 7.266770 8.715784 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827384 2.704205 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232354 5.432891 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840701 11.518347 33 H 9.578164 10.928666 11.474397 10.772803 9.401824 34 H 8.946682 10.225796 10.607202 9.789515 8.447907 35 H 11.195289 12.224213 12.143844 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260346 9.410286 9.523977 8.513080 7.227742 43 H 7.752995 9.007027 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352871 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580264 10.666334 7.292052 6.988256 10.098548 38 H 4.566917 12.444500 9.314643 8.853661 11.463608 39 H 2.665394 14.558654 11.651441 11.032351 13.185293 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014750 42 H 10.847165 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020151 8.425882 10.337568 8.855274 43 H 3.371978 6.051342 7.701082 9.821697 9.108207 41 42 43 41 H 0.000000 42 H 6.495839 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759448137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407531806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2132 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2459 1714. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000218 -0.000000582 2 9 -0.000001804 0.000002724 0.000000656 3 9 0.000000854 -0.000000039 0.000000316 4 8 -0.000001553 0.000000079 -0.000000570 5 1 -0.000001722 0.000000667 -0.000000339 6 7 -0.000002416 -0.000000352 -0.000001175 7 7 -0.000000945 -0.000000569 -0.000000646 8 7 -0.000001244 -0.000000734 -0.000000878 9 7 0.000000629 -0.000000259 0.000000109 10 7 0.000003705 -0.000000760 0.000001067 11 6 -0.000001688 -0.000000365 -0.000000856 12 6 -0.000002211 -0.000000553 -0.000001094 13 6 -0.000000677 -0.000000868 -0.000000683 14 6 -0.000000733 -0.000000095 -0.000000268 15 6 -0.000000551 0.000000755 0.000000133 16 6 -0.000001280 0.000001403 0.000000190 17 6 -0.000001117 0.000002096 0.000000618 18 6 -0.000000282 0.000002065 0.000000937 19 6 0.000000396 0.000001313 0.000000870 20 6 0.000000292 0.000000783 0.000000481 21 6 0.000000040 -0.000000180 -0.000000125 22 6 -0.000000056 -0.000000238 -0.000000130 23 6 -0.000000511 -0.000000373 -0.000000379 24 6 0.000000406 -0.000000368 0.000000005 25 6 0.000001121 -0.000000442 0.000000199 26 6 0.000000898 -0.000000589 0.000000057 27 6 0.000001578 -0.000000655 0.000000275 28 6 0.000002462 -0.000000627 0.000000627 29 6 0.000002651 -0.000000488 0.000000816 30 6 0.000001999 -0.000000420 0.000000578 31 6 0.000003112 -0.000000681 0.000000912 32 1 -0.000001646 -0.000000217 -0.000000766 33 1 -0.000002583 -0.000000649 -0.000001340 34 1 -0.000001931 0.000001418 -0.000000043 35 1 -0.000000214 0.000002662 0.000001256 36 1 0.000000698 -0.000000175 0.000000187 37 1 -0.000000847 -0.000000427 -0.000000536 38 1 0.000000230 -0.000000648 -0.000000243 39 1 0.000001404 -0.000000776 0.000000167 40 1 0.000003347 -0.000000438 0.000001100 41 1 0.000002150 -0.000000297 0.000000693 42 1 0.000000009 -0.000001080 -0.000000550 43 1 -0.000000875 -0.000001385 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001151 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 0.000000016 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 73 DE= -1.82D-11 DEPred=-3.54D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00336 0.00521 0.00611 0.00958 Eigenvalues --- 0.01175 0.01329 0.01493 0.01636 0.01747 Eigenvalues --- 0.01851 0.01883 0.01932 0.02064 0.02118 Eigenvalues --- 0.02133 0.02152 0.02180 0.02190 0.02215 Eigenvalues --- 0.02226 0.02247 0.02254 0.02258 0.02289 Eigenvalues --- 0.02298 0.02414 0.02481 0.02494 0.02505 Eigenvalues --- 0.02709 0.03611 0.04705 0.05300 0.05511 Eigenvalues --- 0.05685 0.06419 0.06513 0.07263 0.07425 Eigenvalues --- 0.07956 0.08349 0.09131 0.11903 0.12754 Eigenvalues --- 0.14194 0.15686 0.15857 0.15954 0.15970 Eigenvalues --- 0.16003 0.16004 0.16018 0.16071 0.16116 Eigenvalues --- 0.16155 0.16664 0.19856 0.21485 0.22084 Eigenvalues --- 0.23003 0.23089 0.23135 0.23659 0.23893 Eigenvalues --- 0.23913 0.24219 0.24602 0.24927 0.24968 Eigenvalues --- 0.25286 0.25723 0.25853 0.26162 0.26644 Eigenvalues --- 0.28669 0.29293 0.32966 0.33962 0.34766 Eigenvalues --- 0.34910 0.35425 0.35525 0.35772 0.35844 Eigenvalues --- 0.35879 0.35922 0.35952 0.36135 0.36333 Eigenvalues --- 0.36436 0.36532 0.36832 0.38248 0.40919 Eigenvalues --- 0.41088 0.41437 0.41957 0.42695 0.42982 Eigenvalues --- 0.43816 0.45067 0.45738 0.46315 0.46365 Eigenvalues --- 0.46878 0.47197 0.47565 0.47646 0.50067 Eigenvalues --- 0.50327 0.52134 0.52303 0.52578 0.53368 Eigenvalues --- 0.53824 0.55044 0.56004 0.57442 0.57864 Eigenvalues --- 0.60745 0.66992 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.15115583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.88057023D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.691979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411640 3 9 0 2.990893 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343658 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395079 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052648 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571531 6.221787 14.214447 40 1 0 0.611004 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027575 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877342 8.762894 7.110750 7.027193 39 H 6.720496 12.876462 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578423 6.594193 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457020 4.463551 4.867878 6.859763 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102646 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289237 25 C 7.848485 8.849802 9.096236 8.427992 7.404188 26 C 8.959508 9.998512 10.339325 9.741497 8.707826 27 C 10.184030 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612902 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007962 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491311 9.164422 8.798790 7.666214 38 H 8.995274 10.102568 10.580692 10.073334 8.995898 39 H 11.058750 12.060404 12.372110 11.771785 10.783481 40 H 9.913765 10.626998 10.454898 9.577574 8.820742 41 H 7.513681 8.311043 8.231234 7.365325 6.487562 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946703 10.225816 10.607212 9.789513 8.447903 35 H 11.195321 12.224246 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752968 9.007002 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853691 11.463653 39 H 2.665394 14.558644 11.651421 11.032378 13.185337 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014729 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425851 10.337542 8.855292 43 H 3.371978 6.051333 7.701040 9.821662 9.108223 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757722178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405805859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2358 1505. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000254 -0.000000529 2 9 -0.000001812 0.000002721 0.000000666 3 9 0.000000918 0.000000021 0.000000371 4 8 -0.000001575 0.000000081 -0.000000584 5 1 -0.000001702 0.000000656 -0.000000340 6 7 -0.000002488 -0.000000358 -0.000001133 7 7 -0.000000926 -0.000000571 -0.000000661 8 7 -0.000001272 -0.000000692 -0.000000846 9 7 0.000000650 -0.000000299 0.000000121 10 7 0.000003687 -0.000000758 0.000001070 11 6 -0.000001664 -0.000000367 -0.000000835 12 6 -0.000002137 -0.000000590 -0.000001178 13 6 -0.000000664 -0.000000886 -0.000000732 14 6 -0.000000701 -0.000000032 -0.000000332 15 6 -0.000000559 0.000000685 0.000000158 16 6 -0.000001250 0.000001401 0.000000229 17 6 -0.000001123 0.000002048 0.000000591 18 6 -0.000000301 0.000002078 0.000000930 19 6 0.000000395 0.000001463 0.000000840 20 6 0.000000200 0.000000662 0.000000448 21 6 -0.000000004 -0.000000142 -0.000000041 22 6 -0.000000090 -0.000000198 -0.000000145 23 6 -0.000000498 -0.000000361 -0.000000387 24 6 0.000000419 -0.000000368 -0.000000050 25 6 0.000001104 -0.000000468 0.000000212 26 6 0.000000896 -0.000000594 0.000000054 27 6 0.000001552 -0.000000682 0.000000275 28 6 0.000002443 -0.000000609 0.000000671 29 6 0.000002680 -0.000000476 0.000000801 30 6 0.000002006 -0.000000394 0.000000587 31 6 0.000003147 -0.000000698 0.000000880 32 1 -0.000001654 -0.000000215 -0.000000755 33 1 -0.000002567 -0.000000641 -0.000001340 34 1 -0.000001918 0.000001430 -0.000000038 35 1 -0.000000204 0.000002651 0.000001263 36 1 0.000000701 -0.000000203 0.000000175 37 1 -0.000000842 -0.000000411 -0.000000552 38 1 0.000000210 -0.000000635 -0.000000234 39 1 0.000001392 -0.000000774 0.000000156 40 1 0.000003358 -0.000000436 0.000001102 41 1 0.000002166 -0.000000302 0.000000704 42 1 0.000000000 -0.000001099 -0.000000548 43 1 -0.000000880 -0.000001382 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 74 DE= -5.91D-12 DEPred=-4.69D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00333 0.00520 0.00616 0.00960 Eigenvalues --- 0.01177 0.01327 0.01490 0.01635 0.01739 Eigenvalues --- 0.01852 0.01881 0.01935 0.02064 0.02118 Eigenvalues --- 0.02135 0.02151 0.02180 0.02190 0.02214 Eigenvalues --- 0.02225 0.02248 0.02254 0.02258 0.02285 Eigenvalues --- 0.02297 0.02416 0.02480 0.02498 0.02505 Eigenvalues --- 0.02710 0.03612 0.04705 0.05291 0.05514 Eigenvalues --- 0.05684 0.06425 0.06520 0.07266 0.07425 Eigenvalues --- 0.07957 0.08348 0.09135 0.11922 0.12757 Eigenvalues --- 0.14226 0.15683 0.15845 0.15955 0.15973 Eigenvalues --- 0.16003 0.16004 0.16018 0.16071 0.16119 Eigenvalues --- 0.16155 0.16669 0.19851 0.21517 0.22088 Eigenvalues --- 0.23004 0.23088 0.23152 0.23656 0.23894 Eigenvalues --- 0.23912 0.24212 0.24601 0.24927 0.24967 Eigenvalues --- 0.25282 0.25733 0.25852 0.26165 0.26652 Eigenvalues --- 0.28690 0.29310 0.32968 0.33966 0.34768 Eigenvalues --- 0.34910 0.35418 0.35528 0.35771 0.35844 Eigenvalues --- 0.35879 0.35923 0.35952 0.36133 0.36333 Eigenvalues --- 0.36436 0.36532 0.36826 0.38240 0.40922 Eigenvalues --- 0.41085 0.41443 0.41957 0.42700 0.42982 Eigenvalues --- 0.43807 0.45048 0.45737 0.46315 0.46360 Eigenvalues --- 0.46877 0.47203 0.47562 0.47645 0.50082 Eigenvalues --- 0.50316 0.52131 0.52314 0.52579 0.53373 Eigenvalues --- 0.53850 0.55051 0.56008 0.57459 0.57874 Eigenvalues --- 0.60756 0.66978 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.68399689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.89679017D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 -0.00000 0.00000 -0.00006 -0.00006 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.903446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233551 5.343868 7.762158 2 9 0 -0.194151 7.364195 1.411664 3 9 0 2.990883 10.101070 4.849360 4 8 0 2.755052 5.899291 5.089555 5 1 0 1.811872 5.708081 5.018064 6 7 0 4.878219 6.224152 1.533829 7 7 0 4.822144 8.232183 2.564834 8 7 0 4.703251 7.230548 3.464203 9 7 0 1.900227 7.716738 8.766761 10 7 0 -0.130831 9.169714 15.926173 11 6 0 4.928095 7.576324 1.427605 12 6 0 4.727051 6.045468 2.830634 13 6 0 4.437073 7.514204 4.849664 14 6 0 2.941349 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145944 16 6 0 1.276685 7.346055 3.235631 17 6 0 0.554562 8.056621 2.294466 18 6 0 0.537541 9.448257 2.270523 19 6 0 1.343635 10.155471 3.146269 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586664 7.821012 6.499981 22 6 0 2.230712 7.104948 7.620888 23 6 0 1.795491 5.502637 9.373627 24 6 0 1.660195 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083578 6.438355 12.146917 27 6 0 0.720931 6.909008 13.395059 28 6 0 0.549524 8.281514 13.593650 29 6 0 0.744471 9.176059 12.536872 30 6 0 1.106543 8.695397 11.293643 31 6 0 0.174133 8.771633 14.881314 32 1 0 5.052620 8.090705 0.489243 33 1 0 4.634933 5.108489 3.351424 34 1 0 1.258522 6.267425 3.203588 35 1 0 -0.148537 9.934259 1.583078 36 1 0 2.594666 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216526 5.374957 12.012039 39 1 0 0.571397 6.221780 14.214413 40 1 0 0.611120 10.235985 12.695455 41 1 0 1.258889 9.376381 10.469798 42 1 0 4.715255 8.544915 5.033072 43 1 0 5.022924 6.850473 5.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092547 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473516 4.011168 4.631540 8 N 5.303904 5.311810 3.618115 2.865222 3.618351 9 N 2.598239 7.655597 4.713874 4.189951 4.253850 10 N 9.320866 14.626513 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672851 4.576509 5.108089 12 C 5.570431 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623907 2.777721 2.479204 17 C 6.330378 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812672 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389701 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415279 6.560758 4.408102 4.360436 24 C 2.557224 8.556794 6.030003 4.879617 4.868849 25 C 3.983334 9.784009 7.036721 6.335833 6.300104 26 C 4.663309 10.850596 8.384965 7.272604 7.203073 27 C 6.038812 12.026900 9.400580 8.610376 8.532668 28 C 6.743294 12.239090 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547988 10.504361 10.525685 10.457114 32 H 8.269677 5.376550 5.225222 5.589632 6.057191 33 H 5.027585 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057733 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186387 7.624838 5.178450 5.086391 38 H 4.369988 10.877271 8.762903 7.110750 7.027168 39 H 6.720497 12.876395 10.421469 9.388045 9.293842 40 H 7.134599 11.671314 8.200164 9.014049 8.993667 41 H 4.954033 9.392018 5.925732 6.578425 6.594211 42 H 4.884000 6.213772 2.329984 3.293161 4.059247 43 H 3.905059 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280626 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635997 12.033271 16 C 4.138339 3.715571 3.436123 5.578496 12.897934 17 C 4.757155 4.279740 4.388884 6.619436 13.694238 18 C 5.457019 4.463549 4.867879 6.859751 13.674834 19 C 5.527072 4.017104 4.465790 6.152004 12.902392 20 C 4.936582 3.326943 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808967 2.298151 7.752034 24 C 8.845137 7.970458 6.993360 1.333174 6.837658 25 C 10.265080 9.271312 8.354491 2.431122 5.370319 26 C 11.273102 10.440833 9.440292 3.704947 4.818495 27 C 12.587329 11.656093 10.704399 4.843996 3.498975 28 C 12.977274 11.827616 10.998349 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498019 8.739693 2.823622 4.818340 31 C 14.379619 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047433 34 H 3.986500 4.119185 3.586320 5.784565 13.123176 35 H 6.247847 5.344958 5.864174 7.792313 14.363468 36 H 6.181465 4.673310 4.143845 2.546030 9.701624 37 H 9.188241 8.839659 7.657894 3.329748 7.685709 38 H 11.132027 10.507801 9.416261 4.059952 5.615692 39 H 13.392010 12.562772 11.561005 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841801 3.482092 41 H 10.143355 8.746109 8.096085 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938784 43 H 4.000180 3.234101 2.078037 4.614236 11.875200 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789349 7.190233 5.611648 4.708012 5.824300 24 C 8.969822 7.610230 5.670962 4.773294 5.745908 25 C 10.326080 9.035680 6.991304 6.140951 7.020054 26 C 11.444603 10.011112 8.102671 7.267933 8.220950 27 C 12.702972 11.331450 9.338080 8.525689 9.415418 28 C 12.949202 11.759853 9.599953 8.809922 9.569895 29 C 11.978217 10.948634 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349321 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128219 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917819 6.518611 5.651501 6.784372 38 H 11.430311 9.852490 8.139282 7.309614 8.353216 39 H 13.576379 12.119858 10.213341 9.408435 10.341680 40 H 12.356153 11.481115 9.143437 8.407705 8.940532 41 H 9.922929 9.026624 6.719707 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627402 8.222192 7.786721 6.640628 24 C 6.543780 7.632525 7.996962 7.391712 6.289231 25 C 7.848471 8.849783 9.096217 8.427979 7.404180 26 C 8.959477 9.998471 10.339285 9.741470 8.707811 27 C 10.184000 11.160997 11.412130 10.768703 9.792232 28 C 10.425566 11.301423 11.383086 10.643783 9.750540 29 C 9.494486 10.305149 10.272042 9.460533 8.610952 30 C 8.171979 9.038689 9.072335 8.280564 7.362018 31 C 11.784305 12.612879 12.634157 11.874091 11.033883 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143741 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286096 8.491295 9.164407 8.798780 7.666208 38 H 8.995231 10.102512 10.580639 10.073299 8.995881 39 H 11.058711 12.060351 12.372057 11.771750 10.783462 40 H 9.913775 10.627012 10.454909 9.577578 8.820742 41 H 7.513702 8.311070 8.231258 7.365340 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669686 7.266774 8.715787 34 H 3.878634 4.599906 6.240402 6.583529 7.951006 35 H 6.010247 7.079617 9.171214 8.915215 9.955924 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869770 7.065006 43 H 2.813104 3.526465 5.232359 5.432896 6.754632 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664553 13.857842 12.840698 11.518344 33 H 9.578171 10.928673 11.474400 10.772803 9.401824 34 H 8.946673 10.225786 10.607197 9.789515 8.447907 35 H 11.195273 12.224198 12.143834 11.016258 9.869401 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260355 9.410294 9.523980 8.513077 7.227738 43 H 7.753007 9.007038 9.373245 8.572306 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894019 4.154534 0.000000 34 H 11.992341 5.008712 3.572833 0.000000 35 H 13.352861 5.625584 7.021160 4.248710 0.000000 36 H 8.610166 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292056 6.988252 10.098542 38 H 4.566917 12.444506 9.314653 8.853647 11.463588 39 H 2.665394 14.558658 11.651450 11.032338 13.185273 40 H 2.667071 13.165134 11.392682 10.308450 11.142398 41 H 4.583000 10.754387 8.960124 7.903380 9.014758 42 H 10.847168 4.578920 3.826672 4.525812 6.122843 43 H 10.749341 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530856 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788181 4.288554 4.944319 2.472261 42 H 2.671264 7.020153 8.425896 10.337579 8.855267 43 H 3.371978 6.051346 7.701101 9.821712 9.108202 41 42 43 41 H 0.000000 42 H 6.495828 0.000000 43 H 6.739888 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760304587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408388252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000061 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1757 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1206 320. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000205 -0.000000593 2 9 -0.000001802 0.000002725 0.000000652 3 9 0.000000835 -0.000000056 0.000000301 4 8 -0.000001542 0.000000084 -0.000000561 5 1 -0.000001731 0.000000670 -0.000000340 6 7 -0.000002394 -0.000000350 -0.000001190 7 7 -0.000000950 -0.000000566 -0.000000641 8 7 -0.000001233 -0.000000746 -0.000000889 9 7 0.000000616 -0.000000252 0.000000108 10 7 0.000003712 -0.000000762 0.000001064 11 6 -0.000001695 -0.000000368 -0.000000858 12 6 -0.000002235 -0.000000541 -0.000001070 13 6 -0.000000681 -0.000000860 -0.000000666 14 6 -0.000000750 -0.000000115 -0.000000249 15 6 -0.000000549 0.000000772 0.000000125 16 6 -0.000001286 0.000001404 0.000000183 17 6 -0.000001113 0.000002118 0.000000626 18 6 -0.000000280 0.000002053 0.000000938 19 6 0.000000391 0.000001277 0.000000873 20 6 0.000000322 0.000000812 0.000000492 21 6 0.000000054 -0.000000198 -0.000000149 22 6 -0.000000043 -0.000000248 -0.000000129 23 6 -0.000000516 -0.000000379 -0.000000379 24 6 0.000000404 -0.000000363 0.000000018 25 6 0.000001128 -0.000000435 0.000000193 26 6 0.000000898 -0.000000587 0.000000056 27 6 0.000001586 -0.000000651 0.000000275 28 6 0.000002468 -0.000000635 0.000000613 29 6 0.000002641 -0.000000488 0.000000819 30 6 0.000001998 -0.000000430 0.000000572 31 6 0.000003098 -0.000000672 0.000000930 32 1 -0.000001642 -0.000000218 -0.000000769 33 1 -0.000002587 -0.000000652 -0.000001340 34 1 -0.000001935 0.000001415 -0.000000046 35 1 -0.000000215 0.000002666 0.000001255 36 1 0.000000699 -0.000000166 0.000000191 37 1 -0.000000847 -0.000000431 -0.000000534 38 1 0.000000236 -0.000000650 -0.000000244 39 1 0.000001408 -0.000000777 0.000000172 40 1 0.000003344 -0.000000437 0.000001101 41 1 0.000002146 -0.000000295 0.000000690 42 1 0.000000010 -0.000001074 -0.000000550 43 1 -0.000000873 -0.000001387 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001151 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 0.000000025 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 75 DE= 9.55D-12 DEPred=-6.90D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00335 0.00521 0.00609 0.00959 Eigenvalues --- 0.01173 0.01330 0.01494 0.01635 0.01745 Eigenvalues --- 0.01851 0.01887 0.01932 0.02064 0.02118 Eigenvalues --- 0.02133 0.02152 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02248 0.02254 0.02258 0.02290 Eigenvalues --- 0.02299 0.02419 0.02482 0.02493 0.02505 Eigenvalues --- 0.02712 0.03612 0.04705 0.05306 0.05512 Eigenvalues --- 0.05699 0.06418 0.06511 0.07270 0.07429 Eigenvalues --- 0.07957 0.08349 0.09129 0.11907 0.12754 Eigenvalues --- 0.14181 0.15687 0.15859 0.15954 0.15969 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16117 Eigenvalues --- 0.16157 0.16670 0.19862 0.21459 0.22083 Eigenvalues --- 0.23003 0.23090 0.23137 0.23661 0.23900 Eigenvalues --- 0.23921 0.24219 0.24602 0.24926 0.24967 Eigenvalues --- 0.25297 0.25727 0.25854 0.26166 0.26661 Eigenvalues --- 0.28671 0.29322 0.32967 0.33973 0.34767 Eigenvalues --- 0.34907 0.35425 0.35525 0.35772 0.35845 Eigenvalues --- 0.35879 0.35922 0.35952 0.36136 0.36333 Eigenvalues --- 0.36437 0.36536 0.36849 0.38259 0.40926 Eigenvalues --- 0.41094 0.41442 0.41998 0.42702 0.42983 Eigenvalues --- 0.43812 0.45043 0.45748 0.46315 0.46357 Eigenvalues --- 0.46880 0.47202 0.47560 0.47655 0.50085 Eigenvalues --- 0.50343 0.52161 0.52311 0.52579 0.53356 Eigenvalues --- 0.53828 0.55038 0.56022 0.57476 0.57874 Eigenvalues --- 0.60761 0.67007 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.35173767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01978221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.172660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928111 7.576307 1.427616 12 6 0 4.727038 6.045452 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448281 2.270507 19 6 0 1.343661 10.155487 3.146261 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146936 27 6 0 0.721014 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744402 9.176051 12.536860 30 6 0 1.106467 8.695390 11.293628 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052650 8.090686 0.489255 33 1 0 4.634905 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203573 35 1 0 -0.148500 9.934291 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216663 5.374967 12.012071 39 1 0 0.571542 6.221787 14.214450 40 1 0 0.610994 10.235972 12.695429 41 1 0 1.258754 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626544 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850649 8.384961 7.272604 7.203089 27 C 6.038811 12.026953 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548018 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877347 8.762894 7.110750 7.027195 39 H 6.720496 12.876467 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954032 9.391981 5.925743 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897952 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587315 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507772 9.416225 4.059949 5.615693 39 H 13.391990 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430286 9.852457 8.139240 7.309607 8.353238 39 H 13.576360 12.119831 10.213307 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487702 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741499 8.707827 27 C 10.184032 11.161040 11.412173 10.768733 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784322 12.612904 12.634184 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995277 10.102572 10.580696 10.073336 8.995899 39 H 11.058753 12.060408 12.372114 11.771787 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857843 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225818 10.607213 9.789513 8.447902 35 H 11.195324 12.224250 12.143864 11.016261 9.869397 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523972 8.513090 7.227754 43 H 7.752965 9.006999 9.373229 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444486 9.314617 8.853695 11.463658 39 H 2.665394 14.558643 11.651419 11.032381 13.185342 40 H 2.667071 13.165152 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014725 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855294 43 H 3.371978 6.051332 7.701036 9.821659 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757543908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405627591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000066 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2476 1689. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000248 -0.000000520 2 9 -0.000001815 0.000002719 0.000000663 3 9 0.000000923 0.000000024 0.000000372 4 8 -0.000001570 0.000000084 -0.000000581 5 1 -0.000001704 0.000000656 -0.000000340 6 7 -0.000002490 -0.000000354 -0.000001134 7 7 -0.000000928 -0.000000571 -0.000000662 8 7 -0.000001266 -0.000000691 -0.000000849 9 7 0.000000653 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000371 -0.000000833 12 6 -0.000002137 -0.000000590 -0.000001178 13 6 -0.000000662 -0.000000886 -0.000000733 14 6 -0.000000710 -0.000000031 -0.000000334 15 6 -0.000000554 0.000000674 0.000000167 16 6 -0.000001246 0.000001397 0.000000233 17 6 -0.000001123 0.000002048 0.000000590 18 6 -0.000000305 0.000002068 0.000000924 19 6 0.000000390 0.000001496 0.000000834 20 6 0.000000199 0.000000646 0.000000456 21 6 -0.000000006 -0.000000139 -0.000000043 22 6 -0.000000094 -0.000000206 -0.000000150 23 6 -0.000000493 -0.000000361 -0.000000392 24 6 0.000000413 -0.000000366 -0.000000053 25 6 0.000001106 -0.000000468 0.000000211 26 6 0.000000893 -0.000000592 0.000000049 27 6 0.000001550 -0.000000687 0.000000272 28 6 0.000002445 -0.000000611 0.000000669 29 6 0.000002684 -0.000000473 0.000000798 30 6 0.000002012 -0.000000397 0.000000585 31 6 0.000003143 -0.000000694 0.000000894 32 1 -0.000001655 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000642 -0.000001341 34 1 -0.000001919 0.000001432 -0.000000041 35 1 -0.000000205 0.000002652 0.000001263 36 1 0.000000703 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000409 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000234 39 1 0.000001389 -0.000000774 0.000000157 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002168 -0.000000302 0.000000706 42 1 -0.000000001 -0.000001100 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 0.000000018 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 76 DE= 1.73D-11 DEPred=-1.17D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00074 0.00331 0.00519 0.00617 0.00961 Eigenvalues --- 0.01177 0.01326 0.01488 0.01634 0.01731 Eigenvalues --- 0.01851 0.01883 0.01936 0.02063 0.02118 Eigenvalues --- 0.02136 0.02152 0.02180 0.02190 0.02214 Eigenvalues --- 0.02226 0.02248 0.02254 0.02259 0.02284 Eigenvalues --- 0.02296 0.02419 0.02480 0.02499 0.02505 Eigenvalues --- 0.02712 0.03613 0.04706 0.05294 0.05516 Eigenvalues --- 0.05697 0.06425 0.06522 0.07273 0.07428 Eigenvalues --- 0.07957 0.08348 0.09136 0.11934 0.12758 Eigenvalues --- 0.14242 0.15680 0.15843 0.15955 0.15973 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16121 Eigenvalues --- 0.16157 0.16672 0.19849 0.21513 0.22088 Eigenvalues --- 0.23004 0.23087 0.23160 0.23657 0.23897 Eigenvalues --- 0.23918 0.24210 0.24601 0.24927 0.24966 Eigenvalues --- 0.25289 0.25741 0.25852 0.26169 0.26668 Eigenvalues --- 0.28703 0.29340 0.32968 0.33979 0.34770 Eigenvalues --- 0.34908 0.35416 0.35529 0.35771 0.35845 Eigenvalues --- 0.35879 0.35923 0.35952 0.36133 0.36335 Eigenvalues --- 0.36437 0.36536 0.36838 0.38244 0.40930 Eigenvalues --- 0.41092 0.41445 0.41982 0.42707 0.42983 Eigenvalues --- 0.43802 0.45021 0.45749 0.46314 0.46355 Eigenvalues --- 0.46879 0.47209 0.47558 0.47652 0.50102 Eigenvalues --- 0.50329 0.52157 0.52323 0.52581 0.53361 Eigenvalues --- 0.53859 0.55049 0.56023 0.57491 0.57889 Eigenvalues --- 0.60775 0.66988 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.58571374D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52807 0.47193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 0.00000 2.77336 R36 2.64016 0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 0.00000 -0.00000 2.04115 R40 2.64061 0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 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0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.954124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233536 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811856 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576314 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442863 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744435 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090694 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216600 5.374962 12.012056 39 1 0 0.571476 6.221784 14.214433 40 1 0 0.611054 10.235978 12.695442 41 1 0 1.258817 9.376375 10.469782 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876437 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392001 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671212 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674852 19 C 5.527073 4.017107 4.465790 6.152010 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273092 10.440823 9.440279 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814804 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220960 27 C 12.702964 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948636 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213321 9.408432 10.341693 40 H 12.356162 11.481121 9.143447 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222202 7.786728 6.640632 24 C 6.543789 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998497 10.339310 9.741487 8.707820 27 C 10.184019 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102546 10.580672 10.073320 8.995891 39 H 11.058735 12.060384 12.372090 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089300 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955940 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578156 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260337 9.410278 9.523974 8.513083 7.227746 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463628 39 H 2.665394 14.558650 11.651432 11.032363 13.185313 40 H 2.667071 13.165144 11.392685 10.308444 11.142392 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855281 43 H 3.371978 6.051337 7.701064 9.821681 9.108213 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758548726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406632402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2404 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3144 3020. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000248 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000859 -0.000000029 0.000000321 4 8 -0.000001576 0.000000072 -0.000000583 5 1 -0.000001700 0.000000665 -0.000000338 6 7 -0.000002460 -0.000000366 -0.000001144 7 7 -0.000000930 -0.000000561 -0.000000662 8 7 -0.000001267 -0.000000715 -0.000000854 9 7 0.000000642 -0.000000281 0.000000114 10 7 0.000003691 -0.000000753 0.000001087 11 6 -0.000001674 -0.000000357 -0.000000841 12 6 -0.000002166 -0.000000583 -0.000001151 13 6 -0.000000670 -0.000000877 -0.000000704 14 6 -0.000000707 -0.000000077 -0.000000300 15 6 -0.000000566 0.000000765 0.000000130 16 6 -0.000001268 0.000001404 0.000000208 17 6 -0.000001124 0.000002046 0.000000601 18 6 -0.000000289 0.000002090 0.000000935 19 6 0.000000425 0.000001354 0.000000886 20 6 0.000000258 0.000000748 0.000000472 21 6 0.000000016 -0.000000153 -0.000000067 22 6 -0.000000071 -0.000000202 -0.000000150 23 6 -0.000000511 -0.000000358 -0.000000370 24 6 0.000000416 -0.000000373 -0.000000013 25 6 0.000001111 -0.000000462 0.000000205 26 6 0.000000903 -0.000000589 0.000000061 27 6 0.000001566 -0.000000651 0.000000281 28 6 0.000002447 -0.000000605 0.000000662 29 6 0.000002658 -0.000000494 0.000000824 30 6 0.000001991 -0.000000400 0.000000595 31 6 0.000003148 -0.000000712 0.000000838 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001252 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000237 39 1 0.000001404 -0.000000774 0.000000158 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002155 -0.000000299 0.000000695 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000881 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000008 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 77 DE= -8.64D-12 DEPred=-7.95D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00522 0.00607 0.00957 Eigenvalues --- 0.01172 0.01328 0.01491 0.01634 0.01731 Eigenvalues --- 0.01851 0.01881 0.01933 0.02063 0.02118 Eigenvalues --- 0.02134 0.02153 0.02180 0.02190 0.02216 Eigenvalues --- 0.02226 0.02248 0.02254 0.02258 0.02290 Eigenvalues --- 0.02299 0.02419 0.02481 0.02492 0.02505 Eigenvalues --- 0.02714 0.03614 0.04707 0.05297 0.05510 Eigenvalues --- 0.05680 0.06413 0.06504 0.07261 0.07425 Eigenvalues --- 0.07956 0.08349 0.09130 0.11904 0.12756 Eigenvalues --- 0.14167 0.15683 0.15848 0.15954 0.15969 Eigenvalues --- 0.16003 0.16004 0.16019 0.16071 0.16118 Eigenvalues --- 0.16158 0.16670 0.19864 0.21450 0.22082 Eigenvalues --- 0.23003 0.23092 0.23136 0.23660 0.23900 Eigenvalues --- 0.23923 0.24213 0.24602 0.24924 0.24965 Eigenvalues --- 0.25301 0.25731 0.25854 0.26169 0.26677 Eigenvalues --- 0.28679 0.29344 0.32969 0.33978 0.34769 Eigenvalues --- 0.34902 0.35419 0.35526 0.35771 0.35845 Eigenvalues --- 0.35879 0.35922 0.35951 0.36132 0.36334 Eigenvalues --- 0.36437 0.36539 0.36851 0.38241 0.40935 Eigenvalues --- 0.41078 0.41434 0.41932 0.42712 0.42984 Eigenvalues --- 0.43802 0.45016 0.45740 0.46314 0.46345 Eigenvalues --- 0.46880 0.47208 0.47554 0.47656 0.50100 Eigenvalues --- 0.50343 0.52130 0.52314 0.52583 0.53344 Eigenvalues --- 0.53822 0.55033 0.56022 0.57507 0.57880 Eigenvalues --- 0.60780 0.66994 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.36757397D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41297173D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.526369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169709 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294450 18 6 0 0.537565 9.448279 2.270509 19 6 0 1.343658 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106474 8.695391 11.293629 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216652 5.374966 12.012069 39 1 0 0.571530 6.221787 14.214447 40 1 0 0.611005 10.235973 12.695431 41 1 0 1.258765 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236777 5.126661 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850644 8.384961 7.272604 7.203088 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877340 8.762895 7.110750 7.027192 39 H 6.720496 12.876461 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594193 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897950 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017107 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344958 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535395 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415433 28 C 12.949201 11.759846 9.599945 8.809922 9.569904 29 C 11.978225 10.948638 8.688519 7.912544 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852460 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213310 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222205 7.786731 6.640634 24 C 6.543792 7.632540 7.996976 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412169 10.768730 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305149 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784321 12.612901 12.634181 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102566 10.580691 10.073333 8.995898 39 H 11.058749 12.060403 12.372108 11.771784 10.783481 40 H 9.913765 10.626997 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928652 11.474390 10.772803 9.401826 34 H 8.946703 10.225815 10.607211 9.789513 8.447902 35 H 11.195320 12.224245 12.143861 11.016260 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227753 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352890 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314620 8.853690 11.463652 39 H 2.665394 14.558644 11.651422 11.032377 13.185336 40 H 2.667071 13.165151 11.392690 10.308437 11.142382 41 H 4.583000 10.754405 8.960136 7.903358 9.014728 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425851 10.337543 8.855292 43 H 3.371978 6.051334 7.701042 9.821663 9.108224 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757836746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405920426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000025 0.000014 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3025 2927. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000247 -0.000000531 2 9 -0.000001810 0.000002722 0.000000666 3 9 0.000000911 0.000000015 0.000000368 4 8 -0.000001570 0.000000083 -0.000000579 5 1 -0.000001707 0.000000655 -0.000000340 6 7 -0.000002477 -0.000000357 -0.000001141 7 7 -0.000000930 -0.000000573 -0.000000659 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000641 -0.000000289 0.000000114 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001668 -0.000000367 -0.000000837 12 6 -0.000002149 -0.000000580 -0.000001165 13 6 -0.000000670 -0.000000884 -0.000000723 14 6 -0.000000706 -0.000000033 -0.000000328 15 6 -0.000000560 0.000000680 0.000000153 16 6 -0.000001251 0.000001404 0.000000228 17 6 -0.000001120 0.000002065 0.000000595 18 6 -0.000000299 0.000002074 0.000000934 19 6 0.000000383 0.000001441 0.000000834 20 6 0.000000215 0.000000676 0.000000450 21 6 0.000000005 -0.000000152 -0.000000056 22 6 -0.000000082 -0.000000208 -0.000000139 23 6 -0.000000500 -0.000000365 -0.000000392 24 6 0.000000421 -0.000000370 -0.000000041 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000896 -0.000000597 0.000000054 27 6 0.000001556 -0.000000681 0.000000277 28 6 0.000002444 -0.000000611 0.000000671 29 6 0.000002676 -0.000000475 0.000000801 30 6 0.000002006 -0.000000396 0.000000581 31 6 0.000003140 -0.000000694 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001340 34 1 -0.000001920 0.000001430 -0.000000038 35 1 -0.000000202 0.000002650 0.000001265 36 1 0.000000699 -0.000000197 0.000000177 37 1 -0.000000841 -0.000000414 -0.000000551 38 1 0.000000212 -0.000000636 -0.000000235 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 78 DE= -2.82D-11 DEPred=-1.53D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00334 0.00518 0.00613 0.00960 Eigenvalues --- 0.01177 0.01323 0.01486 0.01632 0.01722 Eigenvalues --- 0.01851 0.01879 0.01935 0.02062 0.02118 Eigenvalues --- 0.02136 0.02152 0.02180 0.02190 0.02214 Eigenvalues --- 0.02225 0.02249 0.02254 0.02259 0.02283 Eigenvalues --- 0.02297 0.02421 0.02480 0.02498 0.02505 Eigenvalues --- 0.02714 0.03613 0.04703 0.05287 0.05515 Eigenvalues --- 0.05682 0.06422 0.06519 0.07266 0.07426 Eigenvalues --- 0.07956 0.08348 0.09133 0.11910 0.12757 Eigenvalues --- 0.14203 0.15677 0.15837 0.15954 0.15972 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16121 Eigenvalues --- 0.16158 0.16669 0.19844 0.21483 0.22086 Eigenvalues --- 0.23004 0.23084 0.23151 0.23655 0.23895 Eigenvalues --- 0.23921 0.24205 0.24602 0.24923 0.24964 Eigenvalues --- 0.25295 0.25739 0.25852 0.26171 0.26682 Eigenvalues --- 0.28703 0.29360 0.32968 0.33971 0.34769 Eigenvalues --- 0.34902 0.35411 0.35530 0.35770 0.35845 Eigenvalues --- 0.35879 0.35922 0.35951 0.36129 0.36335 Eigenvalues --- 0.36436 0.36538 0.36843 0.38240 0.40935 Eigenvalues --- 0.41060 0.41442 0.41938 0.42717 0.42984 Eigenvalues --- 0.43793 0.44994 0.45740 0.46308 0.46343 Eigenvalues --- 0.46878 0.47213 0.47552 0.47656 0.50119 Eigenvalues --- 0.50339 0.52131 0.52321 0.52582 0.53352 Eigenvalues --- 0.53853 0.55043 0.56022 0.57523 0.57885 Eigenvalues --- 0.60788 0.66949 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.46259053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.41166273D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06407 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.656825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194146 7.364203 1.411656 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811865 5.708084 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822148 8.232178 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926176 11 6 0 4.928099 7.576319 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437070 7.514201 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554566 8.056628 2.294461 18 6 0 0.537549 9.448263 2.270518 19 6 0 1.343642 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083599 6.438356 12.146922 27 6 0 0.720954 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744453 9.176057 12.536869 30 6 0 1.106523 8.695395 11.293639 31 6 0 0.174138 8.771631 14.881317 32 1 0 5.052628 8.090700 0.489246 33 1 0 4.634925 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203583 35 1 0 -0.148526 9.934267 1.583071 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216563 5.374959 12.012048 39 1 0 0.571436 6.221782 14.214423 40 1 0 0.611087 10.235982 12.695448 41 1 0 1.258853 9.376378 10.469790 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626522 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335833 6.300105 26 C 4.663309 10.850611 8.384964 7.272604 7.203077 27 C 6.038812 12.026915 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225225 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624837 5.178450 5.086393 38 H 4.369988 10.877292 8.762900 7.110750 7.027175 39 H 6.720497 12.876416 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883999 6.213771 2.329985 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388883 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859755 13.674842 19 C 5.527072 4.017105 4.465790 6.152007 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656088 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047429 34 H 3.986498 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363479 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132020 10.507793 9.416251 4.059951 5.615692 39 H 13.392005 12.562766 11.560997 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841801 3.482092 41 H 10.143359 8.746116 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789347 7.190231 5.611645 4.708012 5.824302 24 C 8.969822 7.610227 5.670959 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102663 7.267932 8.220954 27 C 12.702968 11.331444 9.338073 8.525688 9.415423 28 C 12.949202 11.759851 9.599950 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430304 9.852481 8.139270 7.309612 8.353222 39 H 13.576374 12.119850 10.213331 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627407 8.222197 7.786724 6.640630 24 C 6.543784 7.632530 7.996967 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998484 10.339297 9.741479 8.707816 27 C 10.184009 11.161009 11.412142 10.768712 9.792236 28 C 10.425571 11.301430 11.383093 10.643788 9.750544 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784310 12.612886 12.634165 11.874097 11.033886 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037068 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491300 9.164412 8.798784 7.666210 38 H 8.995244 10.102528 10.580655 10.073309 8.995886 39 H 11.058723 12.060367 12.372073 11.771760 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513696 8.311063 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669682 7.266771 8.715784 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432891 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518347 33 H 9.578164 10.928666 11.474397 10.772803 9.401824 34 H 8.946682 10.225796 10.607202 9.789515 8.447907 35 H 11.195288 12.224213 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260346 9.410286 9.523978 8.513080 7.227742 43 H 7.752996 9.007027 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352871 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580264 10.666334 7.292052 6.988256 10.098548 38 H 4.566917 12.444501 9.314643 8.853660 11.463608 39 H 2.665394 14.558654 11.651441 11.032350 13.185293 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425882 10.337568 8.855274 43 H 3.371978 6.051342 7.701083 9.821697 9.108207 41 42 43 41 H 0.000000 42 H 6.495839 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759465677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407549346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2536 364. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000216 -0.000000584 2 9 -0.000001804 0.000002724 0.000000655 3 9 0.000000853 -0.000000040 0.000000315 4 8 -0.000001552 0.000000081 -0.000000568 5 1 -0.000001723 0.000000667 -0.000000340 6 7 -0.000002415 -0.000000351 -0.000001177 7 7 -0.000000945 -0.000000568 -0.000000646 8 7 -0.000001243 -0.000000734 -0.000000878 9 7 0.000000628 -0.000000258 0.000000108 10 7 0.000003705 -0.000000761 0.000001066 11 6 -0.000001688 -0.000000366 -0.000000856 12 6 -0.000002212 -0.000000552 -0.000001092 13 6 -0.000000678 -0.000000867 -0.000000683 14 6 -0.000000733 -0.000000097 -0.000000267 15 6 -0.000000550 0.000000756 0.000000134 16 6 -0.000001280 0.000001403 0.000000191 17 6 -0.000001117 0.000002097 0.000000618 18 6 -0.000000282 0.000002063 0.000000936 19 6 0.000000395 0.000001313 0.000000869 20 6 0.000000295 0.000000784 0.000000483 21 6 0.000000041 -0.000000180 -0.000000127 22 6 -0.000000057 -0.000000241 -0.000000130 23 6 -0.000000511 -0.000000373 -0.000000379 24 6 0.000000406 -0.000000367 0.000000006 25 6 0.000001121 -0.000000442 0.000000198 26 6 0.000000898 -0.000000588 0.000000057 27 6 0.000001578 -0.000000653 0.000000275 28 6 0.000002462 -0.000000628 0.000000627 29 6 0.000002650 -0.000000489 0.000000817 30 6 0.000002000 -0.000000421 0.000000578 31 6 0.000003112 -0.000000681 0.000000913 32 1 -0.000001645 -0.000000217 -0.000000767 33 1 -0.000002583 -0.000000650 -0.000001340 34 1 -0.000001932 0.000001418 -0.000000044 35 1 -0.000000215 0.000002662 0.000001256 36 1 0.000000698 -0.000000174 0.000000188 37 1 -0.000000847 -0.000000428 -0.000000536 38 1 0.000000230 -0.000000649 -0.000000243 39 1 0.000001405 -0.000000776 0.000000167 40 1 0.000003347 -0.000000438 0.000001101 41 1 0.000002150 -0.000000297 0.000000692 42 1 0.000000009 -0.000001079 -0.000000550 43 1 -0.000000875 -0.000001386 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001151 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 0.000000017 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 79 DE= 5.46D-12 DEPred=-3.66D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00336 0.00521 0.00610 0.00957 Eigenvalues --- 0.01175 0.01325 0.01490 0.01633 0.01730 Eigenvalues --- 0.01851 0.01880 0.01935 0.02063 0.02118 Eigenvalues --- 0.02135 0.02152 0.02180 0.02190 0.02215 Eigenvalues --- 0.02226 0.02249 0.02254 0.02259 0.02290 Eigenvalues --- 0.02299 0.02423 0.02481 0.02495 0.02505 Eigenvalues --- 0.02716 0.03614 0.04705 0.05298 0.05512 Eigenvalues --- 0.05687 0.06421 0.06512 0.07265 0.07432 Eigenvalues --- 0.07954 0.08349 0.09128 0.11902 0.12756 Eigenvalues --- 0.14176 0.15682 0.15845 0.15953 0.15970 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16119 Eigenvalues --- 0.16160 0.16673 0.19861 0.21446 0.22083 Eigenvalues --- 0.23003 0.23092 0.23139 0.23657 0.23901 Eigenvalues --- 0.23927 0.24211 0.24602 0.24922 0.24964 Eigenvalues --- 0.25309 0.25735 0.25854 0.26173 0.26692 Eigenvalues --- 0.28689 0.29371 0.32968 0.33975 0.34768 Eigenvalues --- 0.34899 0.35417 0.35527 0.35770 0.35846 Eigenvalues --- 0.35879 0.35922 0.35951 0.36131 0.36335 Eigenvalues --- 0.36437 0.36542 0.36860 0.38246 0.40942 Eigenvalues --- 0.41076 0.41434 0.41937 0.42719 0.42984 Eigenvalues --- 0.43794 0.44990 0.45745 0.46308 0.46341 Eigenvalues --- 0.46881 0.47213 0.47549 0.47664 0.50118 Eigenvalues --- 0.50355 0.52146 0.52311 0.52585 0.53338 Eigenvalues --- 0.53826 0.55030 0.56030 0.57537 0.57882 Eigenvalues --- 0.60795 0.66983 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.45304441D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89141280D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.871595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364224 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822158 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395079 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052648 8.090688 0.489255 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148503 9.934288 1.583058 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571532 6.221787 14.214448 40 1 0 0.611004 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877342 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897952 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457020 4.463551 4.867878 6.859763 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102646 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430288 9.852459 8.139242 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289237 25 C 7.848485 8.849802 9.096236 8.427992 7.404188 26 C 8.959508 9.998512 10.339325 9.741497 8.707826 27 C 10.184030 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612902 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007962 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491311 9.164422 8.798790 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058750 12.060404 12.372110 11.771785 10.783481 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487562 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225816 10.607212 9.789513 8.447903 35 H 11.195321 12.224247 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752968 9.007002 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853692 11.463653 39 H 2.665394 14.558644 11.651421 11.032379 13.185338 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014729 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425850 10.337542 8.855292 43 H 3.371978 6.051333 7.701040 9.821662 9.108224 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757713943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405797624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000255 -0.000000528 2 9 -0.000001812 0.000002721 0.000000666 3 9 0.000000918 0.000000021 0.000000371 4 8 -0.000001575 0.000000080 -0.000000585 5 1 -0.000001701 0.000000656 -0.000000340 6 7 -0.000002489 -0.000000358 -0.000001132 7 7 -0.000000926 -0.000000572 -0.000000661 8 7 -0.000001272 -0.000000692 -0.000000846 9 7 0.000000651 -0.000000299 0.000000121 10 7 0.000003687 -0.000000758 0.000001070 11 6 -0.000001664 -0.000000366 -0.000000835 12 6 -0.000002137 -0.000000590 -0.000001179 13 6 -0.000000663 -0.000000887 -0.000000732 14 6 -0.000000702 -0.000000031 -0.000000332 15 6 -0.000000559 0.000000684 0.000000158 16 6 -0.000001250 0.000001401 0.000000229 17 6 -0.000001123 0.000002047 0.000000591 18 6 -0.000000301 0.000002078 0.000000931 19 6 0.000000395 0.000001464 0.000000840 20 6 0.000000198 0.000000661 0.000000447 21 6 -0.000000004 -0.000000142 -0.000000040 22 6 -0.000000089 -0.000000198 -0.000000145 23 6 -0.000000498 -0.000000361 -0.000000387 24 6 0.000000418 -0.000000368 -0.000000051 25 6 0.000001104 -0.000000468 0.000000212 26 6 0.000000897 -0.000000595 0.000000054 27 6 0.000001552 -0.000000683 0.000000275 28 6 0.000002443 -0.000000608 0.000000671 29 6 0.000002680 -0.000000475 0.000000801 30 6 0.000002006 -0.000000393 0.000000587 31 6 0.000003147 -0.000000698 0.000000880 32 1 -0.000001654 -0.000000215 -0.000000755 33 1 -0.000002567 -0.000000641 -0.000001340 34 1 -0.000001917 0.000001431 -0.000000038 35 1 -0.000000204 0.000002651 0.000001263 36 1 0.000000701 -0.000000203 0.000000174 37 1 -0.000000842 -0.000000411 -0.000000552 38 1 0.000000210 -0.000000635 -0.000000234 39 1 0.000001392 -0.000000774 0.000000156 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002166 -0.000000302 0.000000705 42 1 -0.000000000 -0.000001099 -0.000000548 43 1 -0.000000880 -0.000001382 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 80 DE= 3.55D-11 DEPred=-4.87D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00333 0.00519 0.00616 0.00958 Eigenvalues --- 0.01177 0.01323 0.01487 0.01633 0.01724 Eigenvalues --- 0.01852 0.01879 0.01939 0.02063 0.02118 Eigenvalues --- 0.02137 0.02152 0.02180 0.02190 0.02214 Eigenvalues --- 0.02225 0.02250 0.02254 0.02259 0.02286 Eigenvalues --- 0.02298 0.02425 0.02480 0.02500 0.02505 Eigenvalues --- 0.02716 0.03615 0.04705 0.05288 0.05516 Eigenvalues --- 0.05686 0.06426 0.06519 0.07267 0.07432 Eigenvalues --- 0.07955 0.08348 0.09133 0.11923 0.12759 Eigenvalues --- 0.14211 0.15680 0.15832 0.15954 0.15972 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16122 Eigenvalues --- 0.16160 0.16678 0.19856 0.21482 0.22086 Eigenvalues --- 0.23004 0.23089 0.23157 0.23654 0.23896 Eigenvalues --- 0.23930 0.24203 0.24602 0.24921 0.24963 Eigenvalues --- 0.25304 0.25746 0.25853 0.26175 0.26700 Eigenvalues --- 0.28711 0.29386 0.32970 0.33979 0.34770 Eigenvalues --- 0.34900 0.35409 0.35530 0.35770 0.35846 Eigenvalues --- 0.35880 0.35923 0.35951 0.36129 0.36336 Eigenvalues --- 0.36437 0.36541 0.36854 0.38239 0.40943 Eigenvalues --- 0.41076 0.41441 0.41938 0.42724 0.42984 Eigenvalues --- 0.43786 0.44974 0.45746 0.46302 0.46343 Eigenvalues --- 0.46881 0.47219 0.47547 0.47662 0.50133 Eigenvalues --- 0.50344 0.52142 0.52322 0.52586 0.53342 Eigenvalues --- 0.53853 0.55038 0.56032 0.57552 0.57891 Eigenvalues --- 0.60807 0.66969 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.88695377D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.87981517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 -0.00000 0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.148723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343868 7.762158 2 9 0 -0.194151 7.364194 1.411664 3 9 0 2.990883 10.101070 4.849360 4 8 0 2.755053 5.899291 5.089555 5 1 0 1.811873 5.708081 5.018064 6 7 0 4.878219 6.224152 1.533828 7 7 0 4.822144 8.232183 2.564834 8 7 0 4.703252 7.230549 3.464203 9 7 0 1.900227 7.716738 8.766761 10 7 0 -0.130831 9.169714 15.926173 11 6 0 4.928094 7.576324 1.427605 12 6 0 4.727051 6.045468 2.830634 13 6 0 4.437074 7.514204 4.849664 14 6 0 2.941350 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145944 16 6 0 1.276685 7.346055 3.235631 17 6 0 0.554562 8.056621 2.294466 18 6 0 0.537541 9.448256 2.270523 19 6 0 1.343635 10.155471 3.146269 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586664 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660195 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083577 6.438354 12.146916 27 6 0 0.720930 6.909008 13.395058 28 6 0 0.549524 8.281514 13.593650 29 6 0 0.744472 9.176059 12.536873 30 6 0 1.106544 8.695397 11.293643 31 6 0 0.174133 8.771633 14.881314 32 1 0 5.052619 8.090705 0.489242 33 1 0 4.634933 5.108489 3.351423 34 1 0 1.258522 6.267424 3.203588 35 1 0 -0.148537 9.934258 1.583078 36 1 0 2.594666 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216524 5.374957 12.012038 39 1 0 0.571395 6.221780 14.214412 40 1 0 0.611121 10.235986 12.695455 41 1 0 1.258891 9.376381 10.469798 42 1 0 4.715255 8.544915 5.033072 43 1 0 5.022925 6.850474 5.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092547 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631540 8 N 5.303904 5.311811 3.618115 2.865222 3.618351 9 N 2.598239 7.655597 4.713874 4.189951 4.253850 10 N 9.320866 14.626512 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672851 4.576509 5.108089 12 C 5.570431 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623908 2.777721 2.479204 17 C 6.330378 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812672 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389701 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415279 6.560758 4.408102 4.360436 24 C 2.557224 8.556794 6.030003 4.879617 4.868849 25 C 3.983334 9.784008 7.036721 6.335833 6.300104 26 C 4.663309 10.850595 8.384965 7.272604 7.203072 27 C 6.038812 12.026899 9.400580 8.610376 8.532668 28 C 6.743294 12.239089 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547988 10.504361 10.525685 10.457114 32 H 8.269677 5.376549 5.225222 5.589632 6.057191 33 H 5.027585 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186386 7.624838 5.178450 5.086391 38 H 4.369988 10.877270 8.762903 7.110750 7.027168 39 H 6.720497 12.876394 10.421470 9.388045 9.293842 40 H 7.134599 11.671314 8.200163 9.014049 8.993668 41 H 4.954033 9.392019 5.925732 6.578425 6.594211 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905059 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280626 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635996 12.033271 16 C 4.138339 3.715571 3.436123 5.578496 12.897933 17 C 4.757155 4.279740 4.388884 6.619436 13.694238 18 C 5.457019 4.463549 4.867879 6.859751 13.674833 19 C 5.527072 4.017104 4.465790 6.152004 12.902391 20 C 4.936582 3.326943 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808968 2.298151 7.752034 24 C 8.845137 7.970458 6.993360 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273102 10.440833 9.440293 3.704947 4.818495 27 C 12.587329 11.656093 10.704399 4.843996 3.498975 28 C 12.977274 11.827616 10.998349 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498019 8.739693 2.823622 4.818340 31 C 14.379620 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047433 34 H 3.986500 4.119185 3.586320 5.784565 13.123176 35 H 6.247847 5.344958 5.864174 7.792313 14.363467 36 H 6.181465 4.673310 4.143845 2.546030 9.701624 37 H 9.188241 8.839659 7.657894 3.329748 7.685709 38 H 11.132027 10.507802 9.416261 4.059952 5.615692 39 H 13.392011 12.562773 11.561006 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841801 3.482092 41 H 10.143355 8.746109 8.096084 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938784 43 H 4.000180 3.234101 2.078037 4.614236 11.875200 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424345 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789349 7.190234 5.611648 4.708012 5.824300 24 C 8.969823 7.610230 5.670962 4.773294 5.745907 25 C 10.326080 9.035680 6.991304 6.140951 7.020054 26 C 11.444603 10.011113 8.102671 7.267933 8.220949 27 C 12.702972 11.331450 9.338080 8.525689 9.415418 28 C 12.949202 11.759853 9.599953 8.809922 9.569895 29 C 11.978217 10.948635 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349321 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128219 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917820 6.518612 5.651501 6.784372 38 H 11.430311 9.852490 8.139283 7.309614 8.353215 39 H 13.576379 12.119858 10.213341 9.408435 10.341680 40 H 12.356152 11.481115 9.143437 8.407705 8.940532 41 H 9.922929 9.026624 6.719706 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627401 8.222191 7.786721 6.640628 24 C 6.543780 7.632525 7.996961 7.391712 6.289231 25 C 7.848470 8.849783 9.096217 8.427978 7.404179 26 C 8.959477 9.998471 10.339285 9.741470 8.707811 27 C 10.183999 11.160996 11.412129 10.768703 9.792231 28 C 10.425565 11.301423 11.383085 10.643782 9.750540 29 C 9.494486 10.305149 10.272042 9.460533 8.610952 30 C 8.171979 9.038689 9.072335 8.280564 7.362018 31 C 11.784304 12.612878 12.634157 11.874090 11.033883 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143741 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491294 9.164406 8.798780 7.666208 38 H 8.995231 10.102511 10.580638 10.073298 8.995880 39 H 11.058710 12.060350 12.372056 11.771749 10.783462 40 H 9.913776 10.627012 10.454909 9.577578 8.820742 41 H 7.513702 8.311071 8.231259 7.365341 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669686 7.266774 8.715787 34 H 3.878634 4.599906 6.240402 6.583528 7.951005 35 H 6.010247 7.079617 9.171214 8.915215 9.955924 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869770 7.065006 43 H 2.813104 3.526465 5.232360 5.432896 6.754632 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664553 13.857842 12.840698 11.518344 33 H 9.578171 10.928673 11.474401 10.772803 9.401824 34 H 8.946672 10.225786 10.607197 9.789515 8.447907 35 H 11.195273 12.224197 12.143834 11.016258 9.869401 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260355 9.410294 9.523980 8.513077 7.227738 43 H 7.753008 9.007039 9.373245 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894019 4.154534 0.000000 34 H 11.992341 5.008712 3.572833 0.000000 35 H 13.352860 5.625584 7.021160 4.248710 0.000000 36 H 8.610167 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292056 6.988251 10.098541 38 H 4.566917 12.444506 9.314654 8.853646 11.463587 39 H 2.665394 14.558659 11.651450 11.032338 13.185272 40 H 2.667071 13.165134 11.392682 10.308450 11.142398 41 H 4.583000 10.754386 8.960124 7.903380 9.014759 42 H 10.847168 4.578920 3.826672 4.525812 6.122843 43 H 10.749342 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788181 4.288554 4.944319 2.472261 42 H 2.671264 7.020153 8.425896 10.337579 8.855267 43 H 3.371978 6.051347 7.701101 9.821712 9.108201 41 42 43 41 H 0.000000 42 H 6.495828 0.000000 43 H 6.739887 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760340694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408424358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000062 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3145 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2164 1817. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000202 -0.000000596 2 9 -0.000001801 0.000002725 0.000000652 3 9 0.000000833 -0.000000057 0.000000300 4 8 -0.000001541 0.000000086 -0.000000559 5 1 -0.000001733 0.000000670 -0.000000341 6 7 -0.000002393 -0.000000350 -0.000001192 7 7 -0.000000951 -0.000000565 -0.000000640 8 7 -0.000001232 -0.000000746 -0.000000890 9 7 0.000000614 -0.000000250 0.000000108 10 7 0.000003713 -0.000000762 0.000001063 11 6 -0.000001696 -0.000000370 -0.000000858 12 6 -0.000002236 -0.000000539 -0.000001067 13 6 -0.000000684 -0.000000859 -0.000000666 14 6 -0.000000750 -0.000000118 -0.000000248 15 6 -0.000000548 0.000000773 0.000000126 16 6 -0.000001287 0.000001405 0.000000183 17 6 -0.000001113 0.000002120 0.000000626 18 6 -0.000000280 0.000002050 0.000000937 19 6 0.000000389 0.000001276 0.000000872 20 6 0.000000327 0.000000813 0.000000495 21 6 0.000000055 -0.000000198 -0.000000153 22 6 -0.000000044 -0.000000252 -0.000000129 23 6 -0.000000516 -0.000000380 -0.000000379 24 6 0.000000406 -0.000000362 0.000000020 25 6 0.000001128 -0.000000433 0.000000192 26 6 0.000000897 -0.000000586 0.000000057 27 6 0.000001587 -0.000000648 0.000000275 28 6 0.000002468 -0.000000636 0.000000612 29 6 0.000002640 -0.000000490 0.000000820 30 6 0.000001999 -0.000000432 0.000000571 31 6 0.000003098 -0.000000671 0.000000932 32 1 -0.000001642 -0.000000218 -0.000000770 33 1 -0.000002587 -0.000000653 -0.000001340 34 1 -0.000001936 0.000001414 -0.000000047 35 1 -0.000000215 0.000002666 0.000001255 36 1 0.000000699 -0.000000166 0.000000192 37 1 -0.000000847 -0.000000432 -0.000000534 38 1 0.000000236 -0.000000651 -0.000000244 39 1 0.000001409 -0.000000777 0.000000172 40 1 0.000003344 -0.000000437 0.000001101 41 1 0.000002146 -0.000000295 0.000000689 42 1 0.000000011 -0.000001074 -0.000000551 43 1 -0.000000873 -0.000001389 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003713 RMS 0.000001151 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 0.000000026 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 81 DE= -8.64D-12 DEPred=-7.15D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 ITU= 0 Eigenvalues --- 0.00102 0.00335 0.00521 0.00608 0.00959 Eigenvalues --- 0.01173 0.01327 0.01491 0.01633 0.01732 Eigenvalues --- 0.01851 0.01884 0.01935 0.02062 0.02118 Eigenvalues --- 0.02135 0.02153 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02249 0.02254 0.02259 0.02292 Eigenvalues --- 0.02301 0.02427 0.02482 0.02495 0.02506 Eigenvalues --- 0.02718 0.03615 0.04704 0.05304 0.05513 Eigenvalues --- 0.05701 0.06419 0.06510 0.07272 0.07435 Eigenvalues --- 0.07955 0.08349 0.09127 0.11907 0.12757 Eigenvalues --- 0.14166 0.15683 0.15848 0.15953 0.15969 Eigenvalues --- 0.16003 0.16004 0.16019 0.16073 0.16120 Eigenvalues --- 0.16161 0.16679 0.19868 0.21422 0.22081 Eigenvalues --- 0.23003 0.23092 0.23141 0.23659 0.23908 Eigenvalues --- 0.23933 0.24213 0.24603 0.24922 0.24963 Eigenvalues --- 0.25318 0.25741 0.25855 0.26175 0.26707 Eigenvalues --- 0.28690 0.29398 0.32969 0.33985 0.34769 Eigenvalues --- 0.34897 0.35417 0.35528 0.35771 0.35846 Eigenvalues --- 0.35879 0.35922 0.35951 0.36132 0.36336 Eigenvalues --- 0.36439 0.36545 0.36876 0.38257 0.40948 Eigenvalues --- 0.41088 0.41439 0.41984 0.42726 0.42985 Eigenvalues --- 0.43790 0.44969 0.45758 0.46303 0.46343 Eigenvalues --- 0.46883 0.47218 0.47544 0.47672 0.50135 Eigenvalues --- 0.50370 0.52173 0.52319 0.52586 0.53330 Eigenvalues --- 0.53831 0.55025 0.56046 0.57568 0.57891 Eigenvalues --- 0.60811 0.67002 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.43678221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02077485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 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0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05469 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.220749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928111 7.576307 1.427616 12 6 0 4.727038 6.045452 2.830643 13 6 0 4.437064 7.514190 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448282 2.270507 19 6 0 1.343661 10.155487 3.146261 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146936 27 6 0 0.721014 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744402 9.176051 12.536860 30 6 0 1.106467 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052650 8.090686 0.489255 33 1 0 4.634904 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203573 35 1 0 -0.148500 9.934291 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216664 5.374967 12.012072 39 1 0 0.571543 6.221787 14.214450 40 1 0 0.610994 10.235972 12.695429 41 1 0 1.258753 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850649 8.384961 7.272604 7.203089 27 C 6.038811 12.026953 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548018 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877347 8.762894 7.110750 7.027195 39 H 6.720496 12.876467 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954032 9.391981 5.925743 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897952 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507772 9.416225 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430286 9.852457 8.139239 7.309607 8.353238 39 H 13.576360 12.119831 10.213306 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487702 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741499 8.707827 27 C 10.184032 11.161040 11.412173 10.768733 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995277 10.102572 10.580697 10.073336 8.995900 39 H 11.058753 12.060408 12.372114 11.771788 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225818 10.607213 9.789513 8.447902 35 H 11.195325 12.224250 12.143864 11.016261 9.869397 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513090 7.227754 43 H 7.752965 9.006999 9.373229 8.572314 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444485 9.314616 8.853695 11.463658 39 H 2.665394 14.558643 11.651419 11.032381 13.185342 40 H 2.667071 13.165152 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014725 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855295 43 H 3.371978 6.051332 7.701036 9.821658 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757533175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405616858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000067 0.000037 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000249 -0.000000519 2 9 -0.000001815 0.000002718 0.000000663 3 9 0.000000923 0.000000024 0.000000372 4 8 -0.000001570 0.000000083 -0.000000582 5 1 -0.000001703 0.000000656 -0.000000339 6 7 -0.000002490 -0.000000353 -0.000001134 7 7 -0.000000928 -0.000000572 -0.000000662 8 7 -0.000001265 -0.000000691 -0.000000850 9 7 0.000000654 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000371 -0.000000833 12 6 -0.000002138 -0.000000590 -0.000001177 13 6 -0.000000662 -0.000000886 -0.000000733 14 6 -0.000000711 -0.000000030 -0.000000334 15 6 -0.000000554 0.000000673 0.000000167 16 6 -0.000001246 0.000001397 0.000000233 17 6 -0.000001123 0.000002049 0.000000590 18 6 -0.000000305 0.000002068 0.000000925 19 6 0.000000390 0.000001498 0.000000834 20 6 0.000000198 0.000000645 0.000000456 21 6 -0.000000006 -0.000000138 -0.000000043 22 6 -0.000000093 -0.000000207 -0.000000149 23 6 -0.000000493 -0.000000361 -0.000000392 24 6 0.000000411 -0.000000367 -0.000000053 25 6 0.000001106 -0.000000468 0.000000211 26 6 0.000000894 -0.000000592 0.000000049 27 6 0.000001549 -0.000000688 0.000000272 28 6 0.000002445 -0.000000611 0.000000669 29 6 0.000002684 -0.000000473 0.000000798 30 6 0.000002012 -0.000000396 0.000000585 31 6 0.000003143 -0.000000693 0.000000894 32 1 -0.000001655 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000642 -0.000001341 34 1 -0.000001919 0.000001433 -0.000000041 35 1 -0.000000205 0.000002652 0.000001263 36 1 0.000000702 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000409 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000234 39 1 0.000001389 -0.000000774 0.000000157 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002168 -0.000000302 0.000000707 42 1 -0.000000001 -0.000001100 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 0.000000019 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 82 DE= 2.27D-11 DEPred=-1.22D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 ITU= 1 0 Eigenvalues --- 0.00074 0.00331 0.00519 0.00617 0.00960 Eigenvalues --- 0.01177 0.01322 0.01484 0.01632 0.01718 Eigenvalues --- 0.01851 0.01881 0.01939 0.02062 0.02118 Eigenvalues --- 0.02138 0.02152 0.02180 0.02190 0.02214 Eigenvalues --- 0.02226 0.02250 0.02254 0.02259 0.02286 Eigenvalues --- 0.02297 0.02428 0.02481 0.02501 0.02506 Eigenvalues --- 0.02718 0.03616 0.04706 0.05292 0.05518 Eigenvalues --- 0.05699 0.06427 0.06521 0.07274 0.07434 Eigenvalues --- 0.07956 0.08348 0.09134 0.11935 0.12760 Eigenvalues --- 0.14232 0.15677 0.15830 0.15954 0.15973 Eigenvalues --- 0.16003 0.16004 0.16019 0.16073 0.16124 Eigenvalues --- 0.16161 0.16682 0.19855 0.21481 0.22087 Eigenvalues --- 0.23004 0.23088 0.23165 0.23655 0.23899 Eigenvalues --- 0.23936 0.24203 0.24602 0.24921 0.24963 Eigenvalues --- 0.25309 0.25756 0.25853 0.26178 0.26714 Eigenvalues --- 0.28723 0.29414 0.32969 0.33992 0.34772 Eigenvalues --- 0.34899 0.35407 0.35532 0.35770 0.35847 Eigenvalues --- 0.35880 0.35923 0.35951 0.36129 0.36337 Eigenvalues --- 0.36438 0.36543 0.36865 0.38243 0.40949 Eigenvalues --- 0.41090 0.41444 0.41969 0.42730 0.42985 Eigenvalues --- 0.43780 0.44951 0.45758 0.46296 0.46347 Eigenvalues --- 0.46883 0.47224 0.47543 0.47670 0.50153 Eigenvalues --- 0.50356 0.52169 0.52332 0.52589 0.53334 Eigenvalues --- 0.53863 0.55037 0.56045 0.57581 0.57903 Eigenvalues --- 0.60826 0.66981 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.91098826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52975 0.47025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 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1.78506 -0.00000 0.00000 -0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 -0.00000 0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A11 2.12189 -0.00000 -0.00000 0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 -0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 -0.00000 0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 0.00000 1.87871 A17 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A19 1.88811 0.00000 -0.00000 0.00000 -0.00000 1.88811 A20 1.92175 0.00000 -0.00000 0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 -0.00000 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D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 -0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 -0.00003 -0.00000 -0.00003 -3.08794 D80 0.05475 -0.00000 -0.00003 -0.00000 -0.00003 0.05472 D81 0.06408 -0.00000 -0.00003 -0.00000 -0.00003 0.06405 D82 -3.07645 -0.00000 -0.00003 -0.00000 -0.00003 -3.07648 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.190055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442863 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744435 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090694 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216599 5.374962 12.012056 39 1 0 0.571475 6.221784 14.214433 40 1 0 0.611054 10.235978 12.695442 41 1 0 1.258817 9.376375 10.469782 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876437 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392001 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674852 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440279 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220960 27 C 12.702964 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948635 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213321 9.408432 10.341692 40 H 12.356162 11.481121 9.143447 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222202 7.786728 6.640632 24 C 6.543789 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998497 10.339310 9.741487 8.707820 27 C 10.184019 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102546 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372090 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260337 9.410278 9.523974 8.513083 7.227745 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463628 39 H 2.665394 14.558650 11.651432 11.032363 13.185313 40 H 2.667071 13.165144 11.392685 10.308444 11.142392 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855281 43 H 3.371978 6.051337 7.701064 9.821681 9.108213 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758554282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406637958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000248 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000859 -0.000000030 0.000000321 4 8 -0.000001576 0.000000071 -0.000000583 5 1 -0.000001699 0.000000665 -0.000000338 6 7 -0.000002460 -0.000000366 -0.000001143 7 7 -0.000000930 -0.000000561 -0.000000662 8 7 -0.000001267 -0.000000715 -0.000000854 9 7 0.000000643 -0.000000281 0.000000114 10 7 0.000003691 -0.000000753 0.000001088 11 6 -0.000001674 -0.000000356 -0.000000841 12 6 -0.000002165 -0.000000584 -0.000001151 13 6 -0.000000669 -0.000000877 -0.000000704 14 6 -0.000000707 -0.000000077 -0.000000300 15 6 -0.000000566 0.000000766 0.000000130 16 6 -0.000001268 0.000001404 0.000000208 17 6 -0.000001123 0.000002046 0.000000601 18 6 -0.000000289 0.000002091 0.000000936 19 6 0.000000426 0.000001353 0.000000886 20 6 0.000000258 0.000000749 0.000000472 21 6 0.000000016 -0.000000153 -0.000000067 22 6 -0.000000071 -0.000000202 -0.000000150 23 6 -0.000000511 -0.000000357 -0.000000369 24 6 0.000000416 -0.000000373 -0.000000013 25 6 0.000001111 -0.000000462 0.000000205 26 6 0.000000903 -0.000000589 0.000000061 27 6 0.000001566 -0.000000650 0.000000281 28 6 0.000002447 -0.000000605 0.000000662 29 6 0.000002658 -0.000000495 0.000000824 30 6 0.000001991 -0.000000400 0.000000595 31 6 0.000003149 -0.000000712 0.000000836 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001252 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000238 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002155 -0.000000299 0.000000695 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000881 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 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 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 83 DE= -3.91D-11 DEPred=-8.19D-12 R= 4.78D+00 Trust test= 4.78D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 ITU= -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00522 0.00607 0.00956 Eigenvalues --- 0.01171 0.01325 0.01489 0.01632 0.01720 Eigenvalues --- 0.01850 0.01879 0.01936 0.02062 0.02118 Eigenvalues --- 0.02135 0.02153 0.02180 0.02191 0.02216 Eigenvalues --- 0.02226 0.02250 0.02254 0.02259 0.02291 Eigenvalues --- 0.02301 0.02427 0.02481 0.02494 0.02506 Eigenvalues --- 0.02720 0.03617 0.04708 0.05295 0.05511 Eigenvalues --- 0.05681 0.06414 0.06503 0.07263 0.07431 Eigenvalues --- 0.07954 0.08349 0.09128 0.11904 0.12758 Eigenvalues --- 0.14154 0.15680 0.15836 0.15953 0.15969 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16121 Eigenvalues --- 0.16162 0.16680 0.19870 0.21416 0.22081 Eigenvalues --- 0.23003 0.23094 0.23140 0.23657 0.23903 Eigenvalues --- 0.23938 0.24207 0.24603 0.24919 0.24962 Eigenvalues --- 0.25320 0.25746 0.25855 0.26177 0.26721 Eigenvalues --- 0.28697 0.29418 0.32970 0.33990 0.34771 Eigenvalues --- 0.34893 0.35411 0.35528 0.35769 0.35847 Eigenvalues --- 0.35880 0.35922 0.35950 0.36128 0.36336 Eigenvalues --- 0.36439 0.36547 0.36878 0.38240 0.40956 Eigenvalues --- 0.41073 0.41432 0.41919 0.42735 0.42986 Eigenvalues --- 0.43780 0.44947 0.45750 0.46294 0.46341 Eigenvalues --- 0.46884 0.47222 0.47539 0.47673 0.50148 Eigenvalues --- 0.50370 0.52140 0.52322 0.52590 0.53321 Eigenvalues --- 0.53825 0.55021 0.56043 0.57596 0.57894 Eigenvalues --- 0.60829 0.66989 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.41491804D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41443647D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06408 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.578733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294450 18 6 0 0.537566 9.448279 2.270509 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106474 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216652 5.374966 12.012069 39 1 0 0.571530 6.221787 14.214447 40 1 0 0.611004 10.235973 12.695431 41 1 0 1.258765 9.376371 10.469771 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236777 5.126661 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850644 8.384961 7.272604 7.203088 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877340 8.762894 7.110750 7.027193 39 H 6.720496 12.876461 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017107 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535395 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949201 11.759846 9.599945 8.809922 9.569904 29 C 11.978225 10.948638 8.688520 7.912544 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852460 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213310 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996976 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412169 10.768730 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305148 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784321 12.612901 12.634181 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102567 10.580691 10.073333 8.995898 39 H 11.058749 12.060403 12.372109 11.771784 10.783481 40 H 9.913764 10.626997 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928652 11.474390 10.772803 9.401826 34 H 8.946703 10.225815 10.607211 9.789513 8.447902 35 H 11.195320 12.224245 12.143861 11.016260 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227753 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352891 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314620 8.853691 11.463652 39 H 2.665394 14.558644 11.651422 11.032377 13.185336 40 H 2.667071 13.165151 11.392690 10.308437 11.142382 41 H 4.583000 10.754405 8.960136 7.903358 9.014728 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425851 10.337543 8.855292 43 H 3.371978 6.051334 7.701041 9.821663 9.108224 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757825956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405909637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000247 -0.000000531 2 9 -0.000001810 0.000002722 0.000000666 3 9 0.000000912 0.000000016 0.000000368 4 8 -0.000001570 0.000000083 -0.000000579 5 1 -0.000001707 0.000000655 -0.000000340 6 7 -0.000002478 -0.000000357 -0.000001141 7 7 -0.000000930 -0.000000573 -0.000000659 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000641 -0.000000289 0.000000115 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001668 -0.000000366 -0.000000837 12 6 -0.000002149 -0.000000581 -0.000001166 13 6 -0.000000669 -0.000000884 -0.000000723 14 6 -0.000000706 -0.000000033 -0.000000328 15 6 -0.000000560 0.000000679 0.000000153 16 6 -0.000001251 0.000001404 0.000000228 17 6 -0.000001120 0.000002066 0.000000595 18 6 -0.000000299 0.000002074 0.000000934 19 6 0.000000383 0.000001442 0.000000834 20 6 0.000000215 0.000000676 0.000000449 21 6 0.000000005 -0.000000152 -0.000000055 22 6 -0.000000081 -0.000000208 -0.000000139 23 6 -0.000000500 -0.000000365 -0.000000392 24 6 0.000000421 -0.000000370 -0.000000041 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000896 -0.000000597 0.000000054 27 6 0.000001556 -0.000000681 0.000000277 28 6 0.000002444 -0.000000611 0.000000671 29 6 0.000002676 -0.000000475 0.000000801 30 6 0.000002006 -0.000000396 0.000000581 31 6 0.000003140 -0.000000694 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001340 34 1 -0.000001919 0.000001430 -0.000000038 35 1 -0.000000202 0.000002650 0.000001265 36 1 0.000000699 -0.000000197 0.000000177 37 1 -0.000000841 -0.000000414 -0.000000551 38 1 0.000000212 -0.000000636 -0.000000235 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 84 DE= -1.41D-11 DEPred=-1.58D-12 R= 8.93D+00 Trust test= 8.93D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 ITU= -1 -1 1 0 Eigenvalues --- 0.00084 0.00334 0.00517 0.00613 0.00959 Eigenvalues --- 0.01177 0.01320 0.01484 0.01630 0.01711 Eigenvalues --- 0.01851 0.01878 0.01938 0.02061 0.02118 Eigenvalues --- 0.02137 0.02153 0.02180 0.02190 0.02214 Eigenvalues --- 0.02225 0.02250 0.02254 0.02259 0.02284 Eigenvalues --- 0.02297 0.02429 0.02480 0.02500 0.02505 Eigenvalues --- 0.02720 0.03616 0.04703 0.05285 0.05516 Eigenvalues --- 0.05684 0.06423 0.06518 0.07267 0.07432 Eigenvalues --- 0.07955 0.08348 0.09131 0.11911 0.12759 Eigenvalues --- 0.14192 0.15675 0.15825 0.15954 0.15972 Eigenvalues --- 0.16003 0.16004 0.16019 0.16072 0.16124 Eigenvalues --- 0.16162 0.16679 0.19849 0.21452 0.22085 Eigenvalues --- 0.23004 0.23085 0.23156 0.23653 0.23897 Eigenvalues --- 0.23937 0.24199 0.24603 0.24917 0.24962 Eigenvalues --- 0.25313 0.25755 0.25853 0.26179 0.26726 Eigenvalues --- 0.28721 0.29432 0.32968 0.33983 0.34771 Eigenvalues --- 0.34893 0.35402 0.35532 0.35769 0.35847 Eigenvalues --- 0.35880 0.35922 0.35950 0.36124 0.36337 Eigenvalues --- 0.36438 0.36545 0.36869 0.38240 0.40953 Eigenvalues --- 0.41058 0.41440 0.41926 0.42740 0.42985 Eigenvalues --- 0.43771 0.44928 0.45751 0.46285 0.46343 Eigenvalues --- 0.46882 0.47227 0.47538 0.47672 0.50167 Eigenvalues --- 0.50365 0.52141 0.52329 0.52590 0.53328 Eigenvalues --- 0.53857 0.55032 0.56041 0.57609 0.57896 Eigenvalues --- 0.60838 0.66944 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.53173279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40534826D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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-3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.763462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194147 7.364203 1.411657 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811865 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822148 8.232178 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130824 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437070 7.514201 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554566 8.056627 2.294461 18 6 0 0.537548 9.448263 2.270518 19 6 0 1.343642 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083598 6.438356 12.146922 27 6 0 0.720953 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744454 9.176057 12.536869 30 6 0 1.106523 8.695395 11.293639 31 6 0 0.174138 8.771631 14.881317 32 1 0 5.052628 8.090700 0.489246 33 1 0 4.634925 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148527 9.934267 1.583071 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216562 5.374959 12.012047 39 1 0 0.571435 6.221782 14.214423 40 1 0 0.611087 10.235982 12.695448 41 1 0 1.258854 9.376378 10.469790 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626522 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335833 6.300105 26 C 4.663309 10.850611 8.384964 7.272604 7.203077 27 C 6.038812 12.026915 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001893 6.986015 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225224 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624837 5.178450 5.086393 38 H 4.369988 10.877292 8.762900 7.110750 7.027175 39 H 6.720497 12.876415 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883999 6.213771 2.329984 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388883 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859755 13.674842 19 C 5.527072 4.017105 4.465790 6.152006 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656089 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047429 34 H 3.986498 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363478 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132020 10.507794 9.416251 4.059951 5.615692 39 H 13.392005 12.562766 11.560998 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841801 3.482092 41 H 10.143359 8.746115 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789347 7.190231 5.611645 4.708012 5.824302 24 C 8.969822 7.610227 5.670960 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338073 8.525688 9.415423 28 C 12.949202 11.759851 9.599950 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430304 9.852481 8.139271 7.309612 8.353222 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627407 8.222196 7.786724 6.640630 24 C 6.543784 7.632530 7.996967 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998483 10.339297 9.741479 8.707815 27 C 10.184009 11.161009 11.412142 10.768712 9.792236 28 C 10.425571 11.301430 11.383093 10.643788 9.750544 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784310 12.612886 12.634165 11.874096 11.033886 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491300 9.164412 8.798784 7.666210 38 H 8.995244 10.102528 10.580655 10.073309 8.995886 39 H 11.058722 12.060366 12.372073 11.771760 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311063 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669682 7.266771 8.715784 34 H 3.878635 4.599908 6.240406 6.583532 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432891 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518347 33 H 9.578164 10.928666 11.474397 10.772803 9.401824 34 H 8.946682 10.225795 10.607202 9.789515 8.447907 35 H 11.195288 12.224212 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260346 9.410287 9.523978 8.513080 7.227742 43 H 7.752996 9.007028 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352871 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580264 10.666334 7.292052 6.988256 10.098547 38 H 4.566917 12.444501 9.314643 8.853660 11.463607 39 H 2.665394 14.558654 11.651441 11.032350 13.185292 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425883 10.337568 8.855274 43 H 3.371978 6.051342 7.701083 9.821697 9.108207 41 42 43 41 H 0.000000 42 H 6.495838 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759481302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407564971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2536 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1245. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3370 2669. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000215 -0.000000585 2 9 -0.000001803 0.000002724 0.000000655 3 9 0.000000852 -0.000000041 0.000000313 4 8 -0.000001551 0.000000082 -0.000000568 5 1 -0.000001724 0.000000667 -0.000000340 6 7 -0.000002415 -0.000000351 -0.000001178 7 7 -0.000000946 -0.000000568 -0.000000645 8 7 -0.000001243 -0.000000734 -0.000000879 9 7 0.000000627 -0.000000258 0.000000108 10 7 0.000003706 -0.000000761 0.000001066 11 6 -0.000001689 -0.000000367 -0.000000856 12 6 -0.000002213 -0.000000551 -0.000001091 13 6 -0.000000679 -0.000000867 -0.000000683 14 6 -0.000000733 -0.000000098 -0.000000266 15 6 -0.000000549 0.000000757 0.000000134 16 6 -0.000001281 0.000001403 0.000000191 17 6 -0.000001117 0.000002098 0.000000619 18 6 -0.000000282 0.000002061 0.000000936 19 6 0.000000394 0.000001312 0.000000869 20 6 0.000000297 0.000000785 0.000000485 21 6 0.000000041 -0.000000180 -0.000000128 22 6 -0.000000058 -0.000000243 -0.000000130 23 6 -0.000000511 -0.000000374 -0.000000379 24 6 0.000000406 -0.000000366 0.000000007 25 6 0.000001121 -0.000000441 0.000000197 26 6 0.000000898 -0.000000588 0.000000057 27 6 0.000001579 -0.000000652 0.000000275 28 6 0.000002462 -0.000000628 0.000000626 29 6 0.000002650 -0.000000490 0.000000818 30 6 0.000002000 -0.000000421 0.000000577 31 6 0.000003112 -0.000000680 0.000000914 32 1 -0.000001645 -0.000000217 -0.000000767 33 1 -0.000002583 -0.000000650 -0.000001340 34 1 -0.000001932 0.000001417 -0.000000044 35 1 -0.000000215 0.000002663 0.000001256 36 1 0.000000698 -0.000000174 0.000000188 37 1 -0.000000847 -0.000000429 -0.000000536 38 1 0.000000230 -0.000000649 -0.000000243 39 1 0.000001405 -0.000000776 0.000000167 40 1 0.000003347 -0.000000437 0.000001101 41 1 0.000002150 -0.000000297 0.000000692 42 1 0.000000010 -0.000001079 -0.000000550 43 1 -0.000000875 -0.000001387 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001151 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 0.000000017 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 85 DE= 1.68D-11 DEPred=-3.76D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00336 0.00521 0.00610 0.00957 Eigenvalues --- 0.01175 0.01323 0.01487 0.01631 0.01721 Eigenvalues --- 0.01851 0.01878 0.01938 0.02062 0.02118 Eigenvalues --- 0.02136 0.02153 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02250 0.02254 0.02259 0.02291 Eigenvalues --- 0.02300 0.02431 0.02482 0.02497 0.02506 Eigenvalues --- 0.02722 0.03616 0.04705 0.05296 0.05514 Eigenvalues --- 0.05689 0.06422 0.06511 0.07266 0.07437 Eigenvalues --- 0.07953 0.08349 0.09127 0.11902 0.12758 Eigenvalues --- 0.14165 0.15679 0.15834 0.15953 0.15970 Eigenvalues --- 0.16003 0.16004 0.16019 0.16073 0.16121 Eigenvalues --- 0.16164 0.16682 0.19866 0.21414 0.22082 Eigenvalues --- 0.23003 0.23093 0.23143 0.23655 0.23904 Eigenvalues --- 0.23941 0.24206 0.24603 0.24917 0.24962 Eigenvalues --- 0.25326 0.25752 0.25855 0.26180 0.26735 Eigenvalues --- 0.28705 0.29443 0.32968 0.33986 0.34770 Eigenvalues --- 0.34891 0.35409 0.35530 0.35769 0.35848 Eigenvalues --- 0.35880 0.35922 0.35950 0.36126 0.36337 Eigenvalues --- 0.36440 0.36549 0.36886 0.38246 0.40963 Eigenvalues --- 0.41074 0.41431 0.41927 0.42742 0.42986 Eigenvalues --- 0.43772 0.44926 0.45757 0.46286 0.46342 Eigenvalues --- 0.46885 0.47227 0.47535 0.47680 0.50165 Eigenvalues --- 0.50381 0.52156 0.52319 0.52593 0.53318 Eigenvalues --- 0.53829 0.55019 0.56049 0.57622 0.57894 Eigenvalues --- 0.60844 0.66980 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.70339426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.90246496D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.030277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822158 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881322 32 1 0 5.052649 8.090688 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148502 9.934288 1.583058 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216654 5.374966 12.012069 39 1 0 0.571532 6.221787 14.214448 40 1 0 0.611003 10.235972 12.695431 41 1 0 1.258763 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545925 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877342 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897952 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457020 4.463551 4.867878 6.859763 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746133 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430288 9.852459 8.139242 7.309607 8.353236 39 H 13.576361 12.119832 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222206 7.786731 6.640634 24 C 6.543793 7.632541 7.996977 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427992 7.404188 26 C 8.959508 9.998512 10.339325 9.741498 8.707826 27 C 10.184030 11.161038 11.412170 10.768731 9.792247 28 C 10.425582 11.301446 11.383109 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007962 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058751 12.060404 12.372110 11.771785 10.783481 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487562 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171232 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607212 9.789513 8.447903 35 H 11.195322 12.224247 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752968 9.007002 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853692 11.463653 39 H 2.665394 14.558644 11.651421 11.032379 13.185338 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425850 10.337542 8.855292 43 H 3.371978 6.051333 7.701040 9.821662 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757706445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405790126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2156 1819. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000255 -0.000000527 2 9 -0.000001812 0.000002720 0.000000666 3 9 0.000000919 0.000000022 0.000000372 4 8 -0.000001576 0.000000079 -0.000000585 5 1 -0.000001701 0.000000656 -0.000000339 6 7 -0.000002489 -0.000000358 -0.000001132 7 7 -0.000000926 -0.000000572 -0.000000662 8 7 -0.000001272 -0.000000692 -0.000000846 9 7 0.000000652 -0.000000299 0.000000121 10 7 0.000003687 -0.000000758 0.000001071 11 6 -0.000001664 -0.000000366 -0.000000835 12 6 -0.000002137 -0.000000591 -0.000001179 13 6 -0.000000662 -0.000000887 -0.000000732 14 6 -0.000000702 -0.000000030 -0.000000333 15 6 -0.000000560 0.000000684 0.000000158 16 6 -0.000001250 0.000001401 0.000000229 17 6 -0.000001123 0.000002047 0.000000591 18 6 -0.000000301 0.000002079 0.000000931 19 6 0.000000396 0.000001465 0.000000840 20 6 0.000000197 0.000000660 0.000000446 21 6 -0.000000004 -0.000000142 -0.000000039 22 6 -0.000000089 -0.000000197 -0.000000145 23 6 -0.000000498 -0.000000360 -0.000000388 24 6 0.000000418 -0.000000368 -0.000000051 25 6 0.000001105 -0.000000468 0.000000213 26 6 0.000000897 -0.000000595 0.000000053 27 6 0.000001551 -0.000000684 0.000000275 28 6 0.000002443 -0.000000608 0.000000672 29 6 0.000002680 -0.000000475 0.000000800 30 6 0.000002006 -0.000000393 0.000000587 31 6 0.000003147 -0.000000698 0.000000880 32 1 -0.000001654 -0.000000215 -0.000000755 33 1 -0.000002567 -0.000000641 -0.000001340 34 1 -0.000001917 0.000001431 -0.000000038 35 1 -0.000000204 0.000002651 0.000001263 36 1 0.000000700 -0.000000203 0.000000174 37 1 -0.000000842 -0.000000410 -0.000000552 38 1 0.000000210 -0.000000635 -0.000000234 39 1 0.000001392 -0.000000774 0.000000156 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002166 -0.000000302 0.000000705 42 1 -0.000000000 -0.000001099 -0.000000548 43 1 -0.000000880 -0.000001381 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 0.000000015 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 86 DE= 9.09D-12 DEPred=-5.03D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00333 0.00519 0.00616 0.00958 Eigenvalues --- 0.01177 0.01321 0.01485 0.01631 0.01714 Eigenvalues --- 0.01851 0.01877 0.01941 0.02062 0.02118 Eigenvalues --- 0.02138 0.02153 0.02180 0.02190 0.02214 Eigenvalues --- 0.02226 0.02251 0.02254 0.02259 0.02288 Eigenvalues --- 0.02299 0.02433 0.02480 0.02501 0.02505 Eigenvalues --- 0.02722 0.03618 0.04705 0.05286 0.05517 Eigenvalues --- 0.05688 0.06427 0.06518 0.07268 0.07437 Eigenvalues --- 0.07954 0.08348 0.09132 0.11923 0.12761 Eigenvalues --- 0.14204 0.15678 0.15819 0.15954 0.15972 Eigenvalues --- 0.16003 0.16004 0.16019 0.16073 0.16125 Eigenvalues --- 0.16163 0.16688 0.19861 0.21453 0.22085 Eigenvalues --- 0.23004 0.23089 0.23161 0.23651 0.23897 Eigenvalues --- 0.23945 0.24199 0.24604 0.24916 0.24962 Eigenvalues --- 0.25320 0.25763 0.25854 0.26181 0.26742 Eigenvalues --- 0.28728 0.29456 0.32969 0.33990 0.34771 Eigenvalues --- 0.34891 0.35400 0.35533 0.35768 0.35848 Eigenvalues --- 0.35880 0.35923 0.35950 0.36124 0.36338 Eigenvalues --- 0.36439 0.36548 0.36880 0.38239 0.40961 Eigenvalues --- 0.41077 0.41439 0.41929 0.42746 0.42986 Eigenvalues --- 0.43764 0.44912 0.45757 0.46278 0.46345 Eigenvalues --- 0.46885 0.47232 0.47533 0.47678 0.50180 Eigenvalues --- 0.50369 0.52153 0.52330 0.52594 0.53322 Eigenvalues --- 0.53857 0.55027 0.56050 0.57635 0.57901 Eigenvalues --- 0.60856 0.66966 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.05295357D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.86532816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85622 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 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0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-7.362770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343868 7.762158 2 9 0 -0.194152 7.364194 1.411665 3 9 0 2.990883 10.101070 4.849360 4 8 0 2.755053 5.899291 5.089555 5 1 0 1.811873 5.708081 5.018064 6 7 0 4.878219 6.224152 1.533828 7 7 0 4.822143 8.232183 2.564834 8 7 0 4.703252 7.230549 3.464203 9 7 0 1.900227 7.716738 8.766761 10 7 0 -0.130832 9.169714 15.926172 11 6 0 4.928094 7.576325 1.427604 12 6 0 4.727051 6.045468 2.830634 13 6 0 4.437074 7.514205 4.849664 14 6 0 2.941350 7.292353 5.172519 15 6 0 2.057299 8.057096 4.145945 16 6 0 1.276685 7.346054 3.235631 17 6 0 0.554562 8.056620 2.294467 18 6 0 0.537541 9.448256 2.270524 19 6 0 1.343634 10.155471 3.146269 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586664 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660196 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083577 6.438354 12.146916 27 6 0 0.720929 6.909008 13.395058 28 6 0 0.549524 8.281514 13.593650 29 6 0 0.744473 9.176060 12.536873 30 6 0 1.106544 8.695397 11.293643 31 6 0 0.174132 8.771633 14.881314 32 1 0 5.052619 8.090705 0.489242 33 1 0 4.634933 5.108489 3.351423 34 1 0 1.258522 6.267424 3.203589 35 1 0 -0.148538 9.934258 1.583079 36 1 0 2.594666 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216523 5.374956 12.012038 39 1 0 0.571393 6.221780 14.214412 40 1 0 0.611123 10.235986 12.695455 41 1 0 1.258893 9.376381 10.469799 42 1 0 4.715255 8.544915 5.033072 43 1 0 5.022925 6.850474 5.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092547 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631539 8 N 5.303904 5.311811 3.618115 2.865222 3.618351 9 N 2.598239 7.655596 4.713874 4.189951 4.253850 10 N 9.320866 14.626512 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672851 4.576509 5.108089 12 C 5.570432 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623908 2.777721 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389701 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415279 6.560758 4.408102 4.360436 24 C 2.557224 8.556793 6.030003 4.879617 4.868849 25 C 3.983334 9.784008 7.036721 6.335833 6.300104 26 C 4.663309 10.850594 8.384965 7.272604 7.203072 27 C 6.038812 12.026898 9.400580 8.610376 8.532667 28 C 6.743294 12.239089 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547987 10.504361 10.525685 10.457114 32 H 8.269677 5.376549 5.225222 5.589632 6.057191 33 H 5.027586 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186386 7.624838 5.178450 5.086391 38 H 4.369988 10.877269 8.762903 7.110750 7.027168 39 H 6.720497 12.876393 10.421470 9.388045 9.293841 40 H 7.134599 11.671314 8.200163 9.014049 8.993668 41 H 4.954033 9.392019 5.925732 6.578425 6.594212 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905060 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635996 12.033271 16 C 4.138339 3.715571 3.436123 5.578496 12.897933 17 C 4.757155 4.279740 4.388884 6.619436 13.694238 18 C 5.457019 4.463549 4.867879 6.859750 13.674833 19 C 5.527072 4.017104 4.465790 6.152003 12.902391 20 C 4.936581 3.326943 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808968 2.298151 7.752034 24 C 8.845137 7.970458 6.993360 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273102 10.440834 9.440293 3.704947 4.818495 27 C 12.587330 11.656093 10.704400 4.843996 3.498975 28 C 12.977275 11.827616 10.998350 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498019 8.739693 2.823622 4.818340 31 C 14.379620 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047433 34 H 3.986500 4.119185 3.586320 5.784565 13.123175 35 H 6.247847 5.344958 5.864174 7.792312 14.363467 36 H 6.181465 4.673310 4.143845 2.546030 9.701624 37 H 9.188241 8.839660 7.657895 3.329748 7.685709 38 H 11.132027 10.507802 9.416262 4.059952 5.615692 39 H 13.392011 12.562773 11.561006 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841801 3.482092 41 H 10.143355 8.746108 8.096084 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938785 43 H 4.000180 3.234101 2.078037 4.614236 11.875201 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424345 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789349 7.190234 5.611649 4.708012 5.824299 24 C 8.969823 7.610230 5.670962 4.773294 5.745907 25 C 10.326081 9.035680 6.991304 6.140951 7.020054 26 C 11.444603 10.011113 8.102672 7.267933 8.220949 27 C 12.702972 11.331451 9.338081 8.525689 9.415418 28 C 12.949202 11.759854 9.599953 8.809922 9.569895 29 C 11.978217 10.948635 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349321 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128219 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917820 6.518612 5.651501 6.784371 38 H 11.430311 9.852491 8.139283 7.309614 8.353215 39 H 13.576379 12.119859 10.213342 9.408435 10.341679 40 H 12.356152 11.481115 9.143437 8.407705 8.940532 41 H 9.922929 9.026624 6.719706 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627401 8.222191 7.786721 6.640628 24 C 6.543780 7.632525 7.996961 7.391712 6.289231 25 C 7.848470 8.849783 9.096217 8.427978 7.404179 26 C 8.959476 9.998470 10.339284 9.741470 8.707811 27 C 10.183999 11.160996 11.412129 10.768703 9.792231 28 C 10.425565 11.301422 11.383085 10.643782 9.750540 29 C 9.494486 10.305149 10.272041 9.460533 8.610952 30 C 8.171979 9.038689 9.072334 8.280564 7.362018 31 C 11.784304 12.612878 12.634156 11.874090 11.033882 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143741 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491294 9.164406 8.798780 7.666208 38 H 8.995230 10.102510 10.580637 10.073298 8.995880 39 H 11.058710 12.060349 12.372056 11.771748 10.783462 40 H 9.913776 10.627012 10.454909 9.577579 8.820742 41 H 7.513702 8.311071 8.231259 7.365341 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669687 7.266774 8.715788 34 H 3.878634 4.599906 6.240401 6.583528 7.951005 35 H 6.010247 7.079617 9.171213 8.915214 9.955924 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526465 5.232360 5.432896 6.754632 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840697 11.518344 33 H 9.578172 10.928673 11.474401 10.772803 9.401824 34 H 8.946672 10.225785 10.607197 9.789515 8.447907 35 H 11.195272 12.224196 12.143833 11.016258 9.869401 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260355 9.410295 9.523981 8.513077 7.227738 43 H 7.753009 9.007039 9.373246 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894020 4.154534 0.000000 34 H 11.992340 5.008712 3.572833 0.000000 35 H 13.352860 5.625584 7.021160 4.248710 0.000000 36 H 8.610167 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292056 6.988251 10.098541 38 H 4.566917 12.444507 9.314654 8.853646 11.463586 39 H 2.665394 14.558659 11.651450 11.032337 13.185271 40 H 2.667071 13.165134 11.392682 10.308450 11.142398 41 H 4.583000 10.754386 8.960124 7.903381 9.014759 42 H 10.847169 4.578920 3.826672 4.525812 6.122843 43 H 10.749342 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020154 8.425897 10.337580 8.855266 43 H 3.371978 6.051347 7.701102 9.821713 9.108201 41 42 43 41 H 0.000000 42 H 6.495828 0.000000 43 H 6.739887 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760372537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408456201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000063 -0.000035 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2329. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2476 1689. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000200 -0.000000598 2 9 -0.000001801 0.000002726 0.000000651 3 9 0.000000832 -0.000000059 0.000000298 4 8 -0.000001540 0.000000088 -0.000000558 5 1 -0.000001735 0.000000670 -0.000000341 6 7 -0.000002391 -0.000000349 -0.000001194 7 7 -0.000000951 -0.000000565 -0.000000639 8 7 -0.000001231 -0.000000747 -0.000000891 9 7 0.000000612 -0.000000249 0.000000107 10 7 0.000003714 -0.000000763 0.000001062 11 6 -0.000001696 -0.000000371 -0.000000859 12 6 -0.000002237 -0.000000538 -0.000001065 13 6 -0.000000686 -0.000000858 -0.000000666 14 6 -0.000000750 -0.000000120 -0.000000247 15 6 -0.000000547 0.000000774 0.000000128 16 6 -0.000001287 0.000001405 0.000000183 17 6 -0.000001113 0.000002122 0.000000627 18 6 -0.000000280 0.000002048 0.000000936 19 6 0.000000388 0.000001276 0.000000872 20 6 0.000000331 0.000000814 0.000000498 21 6 0.000000056 -0.000000198 -0.000000155 22 6 -0.000000044 -0.000000254 -0.000000129 23 6 -0.000000516 -0.000000381 -0.000000379 24 6 0.000000407 -0.000000361 0.000000022 25 6 0.000001127 -0.000000432 0.000000190 26 6 0.000000897 -0.000000585 0.000000057 27 6 0.000001587 -0.000000647 0.000000275 28 6 0.000002468 -0.000000636 0.000000611 29 6 0.000002639 -0.000000492 0.000000821 30 6 0.000001999 -0.000000433 0.000000571 31 6 0.000003098 -0.000000671 0.000000933 32 1 -0.000001642 -0.000000218 -0.000000770 33 1 -0.000002588 -0.000000654 -0.000001340 34 1 -0.000001937 0.000001413 -0.000000048 35 1 -0.000000216 0.000002667 0.000001254 36 1 0.000000699 -0.000000165 0.000000192 37 1 -0.000000847 -0.000000433 -0.000000534 38 1 0.000000236 -0.000000651 -0.000000244 39 1 0.000001409 -0.000000777 0.000000173 40 1 0.000003344 -0.000000437 0.000001102 41 1 0.000002145 -0.000000295 0.000000689 42 1 0.000000012 -0.000001073 -0.000000551 43 1 -0.000000873 -0.000001389 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001151 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 0.000000027 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 87 DE= -3.27D-11 DEPred=-7.36D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00334 0.00521 0.00608 0.00958 Eigenvalues --- 0.01173 0.01325 0.01489 0.01632 0.01725 Eigenvalues --- 0.01851 0.01883 0.01938 0.02062 0.02119 Eigenvalues --- 0.02136 0.02153 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02251 0.02254 0.02259 0.02293 Eigenvalues --- 0.02302 0.02435 0.02482 0.02496 0.02506 Eigenvalues --- 0.02724 0.03618 0.04705 0.05302 0.05515 Eigenvalues --- 0.05703 0.06420 0.06509 0.07274 0.07440 Eigenvalues --- 0.07954 0.08349 0.09125 0.11907 0.12759 Eigenvalues --- 0.14158 0.15681 0.15837 0.15953 0.15969 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16122 Eigenvalues --- 0.16165 0.16689 0.19873 0.21392 0.22080 Eigenvalues --- 0.23003 0.23093 0.23146 0.23657 0.23911 Eigenvalues --- 0.23946 0.24210 0.24604 0.24917 0.24961 Eigenvalues --- 0.25334 0.25759 0.25856 0.26181 0.26749 Eigenvalues --- 0.28705 0.29468 0.32967 0.33996 0.34771 Eigenvalues --- 0.34890 0.35410 0.35530 0.35770 0.35849 Eigenvalues --- 0.35880 0.35922 0.35950 0.36127 0.36338 Eigenvalues --- 0.36442 0.36551 0.36901 0.38258 0.40968 Eigenvalues --- 0.41091 0.41437 0.41978 0.42747 0.42987 Eigenvalues --- 0.43767 0.44908 0.45770 0.46282 0.46346 Eigenvalues --- 0.46888 0.47231 0.47531 0.47688 0.50180 Eigenvalues --- 0.50395 0.52184 0.52327 0.52594 0.53313 Eigenvalues --- 0.53835 0.55014 0.56064 0.57649 0.57902 Eigenvalues --- 0.60859 0.67001 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.50742499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02182326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94732 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86931 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.262426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928112 7.576307 1.427616 12 6 0 4.727038 6.045452 2.830643 13 6 0 4.437063 7.514190 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448282 2.270507 19 6 0 1.343661 10.155487 3.146260 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146936 27 6 0 0.721014 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744402 9.176051 12.536859 30 6 0 1.106467 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052650 8.090686 0.489255 33 1 0 4.634904 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203573 35 1 0 -0.148500 9.934291 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216664 5.374967 12.012072 39 1 0 0.571543 6.221787 14.214450 40 1 0 0.610993 10.235971 12.695429 41 1 0 1.258753 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038811 12.026954 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877348 8.762894 7.110750 7.027195 39 H 6.720496 12.876468 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954032 9.391981 5.925744 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897953 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507772 9.416224 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444588 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430286 9.852457 8.139239 7.309607 8.353238 39 H 13.576360 12.119831 10.213306 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741500 8.707827 27 C 10.184032 11.161040 11.412173 10.768733 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750552 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995277 10.102572 10.580697 10.073336 8.995900 39 H 11.058753 12.060408 12.372114 11.771788 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669673 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225818 10.607213 9.789513 8.447902 35 H 11.195325 12.224250 12.143864 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513090 7.227754 43 H 7.752965 9.006999 9.373228 8.572314 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098561 38 H 4.566918 12.444485 9.314616 8.853695 11.463658 39 H 2.665394 14.558643 11.651419 11.032382 13.185342 40 H 2.667071 13.165153 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014725 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855295 43 H 3.371978 6.051332 7.701035 9.821658 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757523165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405606848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000068 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2481 2403. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000248 -0.000000519 2 9 -0.000001815 0.000002718 0.000000663 3 9 0.000000923 0.000000024 0.000000372 4 8 -0.000001571 0.000000083 -0.000000582 5 1 -0.000001703 0.000000656 -0.000000339 6 7 -0.000002490 -0.000000353 -0.000001134 7 7 -0.000000928 -0.000000572 -0.000000662 8 7 -0.000001265 -0.000000691 -0.000000850 9 7 0.000000655 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000371 -0.000000834 12 6 -0.000002138 -0.000000590 -0.000001177 13 6 -0.000000661 -0.000000887 -0.000000733 14 6 -0.000000711 -0.000000029 -0.000000335 15 6 -0.000000554 0.000000673 0.000000166 16 6 -0.000001245 0.000001397 0.000000233 17 6 -0.000001123 0.000002049 0.000000590 18 6 -0.000000305 0.000002068 0.000000925 19 6 0.000000390 0.000001499 0.000000833 20 6 0.000000198 0.000000644 0.000000455 21 6 -0.000000006 -0.000000138 -0.000000043 22 6 -0.000000093 -0.000000207 -0.000000149 23 6 -0.000000493 -0.000000361 -0.000000393 24 6 0.000000411 -0.000000367 -0.000000053 25 6 0.000001106 -0.000000468 0.000000212 26 6 0.000000894 -0.000000593 0.000000048 27 6 0.000001549 -0.000000688 0.000000272 28 6 0.000002445 -0.000000611 0.000000669 29 6 0.000002685 -0.000000472 0.000000798 30 6 0.000002012 -0.000000396 0.000000585 31 6 0.000003143 -0.000000693 0.000000895 32 1 -0.000001655 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000642 -0.000001341 34 1 -0.000001919 0.000001433 -0.000000040 35 1 -0.000000204 0.000002652 0.000001264 36 1 0.000000702 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000408 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000234 39 1 0.000001389 -0.000000774 0.000000157 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002168 -0.000000302 0.000000707 42 1 -0.000000001 -0.000001100 -0.000000548 43 1 -0.000000878 -0.000001383 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 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 0.000000019 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 88 DE= 4.32D-11 DEPred=-1.26D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00073 0.00331 0.00519 0.00617 0.00960 Eigenvalues --- 0.01178 0.01320 0.01482 0.01630 0.01711 Eigenvalues --- 0.01851 0.01879 0.01942 0.02062 0.02118 Eigenvalues --- 0.02139 0.02153 0.02180 0.02190 0.02214 Eigenvalues --- 0.02226 0.02251 0.02254 0.02259 0.02288 Eigenvalues --- 0.02298 0.02435 0.02481 0.02503 0.02506 Eigenvalues --- 0.02723 0.03619 0.04706 0.05290 0.05520 Eigenvalues --- 0.05701 0.06428 0.06521 0.07276 0.07439 Eigenvalues --- 0.07955 0.08348 0.09133 0.11936 0.12762 Eigenvalues --- 0.14227 0.15675 0.15818 0.15954 0.15973 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16126 Eigenvalues --- 0.16164 0.16692 0.19859 0.21454 0.22086 Eigenvalues --- 0.23004 0.23088 0.23169 0.23652 0.23899 Eigenvalues --- 0.23950 0.24199 0.24604 0.24916 0.24961 Eigenvalues --- 0.25324 0.25773 0.25854 0.26183 0.26754 Eigenvalues --- 0.28739 0.29482 0.32967 0.34004 0.34773 Eigenvalues --- 0.34892 0.35398 0.35535 0.35769 0.35849 Eigenvalues --- 0.35880 0.35923 0.35950 0.36124 0.36339 Eigenvalues --- 0.36441 0.36549 0.36891 0.38245 0.40966 Eigenvalues --- 0.41095 0.41442 0.41963 0.42751 0.42987 Eigenvalues --- 0.43758 0.44894 0.45771 0.46274 0.46351 Eigenvalues --- 0.46887 0.47237 0.47530 0.47685 0.50199 Eigenvalues --- 0.50379 0.52179 0.52341 0.52597 0.53316 Eigenvalues --- 0.53867 0.55025 0.56061 0.57659 0.57912 Eigenvalues --- 0.60874 0.66979 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.17491230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53117 0.46883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 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D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 -0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 -0.00003 -0.00000 -0.00003 -3.08794 D80 0.05475 -0.00000 -0.00003 -0.00000 -0.00003 0.05472 D81 0.06408 -0.00000 -0.00003 -0.00000 -0.00003 0.06405 D82 -3.07645 -0.00000 -0.00003 -0.00000 -0.00003 -3.07648 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-8.392812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744435 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090695 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216599 5.374962 12.012056 39 1 0 0.571475 6.221784 14.214433 40 1 0 0.611054 10.235978 12.695442 41 1 0 1.258817 9.376375 10.469782 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189950 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126661 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392002 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220960 27 C 12.702964 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948635 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213321 9.408432 10.341692 40 H 12.356162 11.481121 9.143447 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102546 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372090 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260337 9.410278 9.523974 8.513083 7.227745 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308444 11.142392 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855280 43 H 3.371978 6.051337 7.701064 9.821682 9.108213 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758559007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406642683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000249 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000859 -0.000000030 0.000000320 4 8 -0.000001577 0.000000071 -0.000000583 5 1 -0.000001699 0.000000665 -0.000000338 6 7 -0.000002460 -0.000000367 -0.000001143 7 7 -0.000000930 -0.000000561 -0.000000662 8 7 -0.000001267 -0.000000715 -0.000000853 9 7 0.000000643 -0.000000281 0.000000114 10 7 0.000003691 -0.000000753 0.000001088 11 6 -0.000001674 -0.000000356 -0.000000841 12 6 -0.000002165 -0.000000584 -0.000001151 13 6 -0.000000669 -0.000000877 -0.000000703 14 6 -0.000000707 -0.000000077 -0.000000300 15 6 -0.000000567 0.000000767 0.000000129 16 6 -0.000001268 0.000001404 0.000000208 17 6 -0.000001123 0.000002046 0.000000601 18 6 -0.000000289 0.000002092 0.000000936 19 6 0.000000426 0.000001352 0.000000887 20 6 0.000000258 0.000000750 0.000000472 21 6 0.000000016 -0.000000152 -0.000000067 22 6 -0.000000071 -0.000000201 -0.000000150 23 6 -0.000000512 -0.000000357 -0.000000369 24 6 0.000000415 -0.000000373 -0.000000013 25 6 0.000001111 -0.000000463 0.000000205 26 6 0.000000903 -0.000000589 0.000000061 27 6 0.000001566 -0.000000650 0.000000281 28 6 0.000002447 -0.000000604 0.000000663 29 6 0.000002658 -0.000000495 0.000000825 30 6 0.000001990 -0.000000399 0.000000595 31 6 0.000003149 -0.000000713 0.000000835 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001252 36 1 0.000000698 -0.000000193 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000238 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002155 -0.000000299 0.000000695 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000881 -0.000001380 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 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 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 89 DE= -4.91D-11 DEPred=-8.39D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00522 0.00606 0.00955 Eigenvalues --- 0.01171 0.01323 0.01487 0.01630 0.01713 Eigenvalues --- 0.01850 0.01877 0.01938 0.02062 0.02119 Eigenvalues --- 0.02136 0.02154 0.02180 0.02191 0.02216 Eigenvalues --- 0.02226 0.02251 0.02254 0.02259 0.02292 Eigenvalues --- 0.02302 0.02435 0.02481 0.02495 0.02506 Eigenvalues --- 0.02725 0.03619 0.04708 0.05294 0.05513 Eigenvalues --- 0.05682 0.06415 0.06502 0.07264 0.07437 Eigenvalues --- 0.07953 0.08349 0.09127 0.11903 0.12760 Eigenvalues --- 0.14148 0.15678 0.15824 0.15953 0.15969 Eigenvalues --- 0.16003 0.16004 0.16020 0.16072 0.16123 Eigenvalues --- 0.16166 0.16689 0.19874 0.21389 0.22080 Eigenvalues --- 0.23003 0.23095 0.23144 0.23655 0.23904 Eigenvalues --- 0.23951 0.24204 0.24604 0.24914 0.24961 Eigenvalues --- 0.25335 0.25763 0.25856 0.26181 0.26761 Eigenvalues --- 0.28710 0.29485 0.32968 0.34001 0.34773 Eigenvalues --- 0.34885 0.35403 0.35531 0.35768 0.35849 Eigenvalues --- 0.35880 0.35922 0.35950 0.36123 0.36339 Eigenvalues --- 0.36441 0.36553 0.36903 0.38241 0.40975 Eigenvalues --- 0.41076 0.41429 0.41912 0.42755 0.42987 Eigenvalues --- 0.43757 0.44891 0.45762 0.46272 0.46346 Eigenvalues --- 0.46888 0.47235 0.47528 0.47688 0.50192 Eigenvalues --- 0.50394 0.52149 0.52330 0.52598 0.53307 Eigenvalues --- 0.53828 0.55010 0.56058 0.57672 0.57902 Eigenvalues --- 0.60877 0.66989 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.45583515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41637983D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06408 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.624113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830642 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294450 18 6 0 0.537566 9.448280 2.270509 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258514 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571531 6.221787 14.214447 40 1 0 0.611004 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236777 5.126661 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026949 9.400578 8.610376 8.532682 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877341 8.762894 7.110750 7.027193 39 H 6.720496 12.876461 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017107 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152481 10.535395 4.841803 3.482092 41 H 10.143369 8.746132 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949201 11.759846 9.599945 8.809922 9.569904 29 C 11.978225 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852460 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143456 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412169 10.768731 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305148 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784321 12.612901 12.634182 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102567 10.580692 10.073333 8.995898 39 H 11.058749 12.060403 12.372109 11.771784 10.783481 40 H 9.913764 10.626997 10.454896 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928652 11.474390 10.772803 9.401826 34 H 8.946703 10.225815 10.607211 9.789513 8.447902 35 H 11.195320 12.224245 12.143861 11.016260 9.869397 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227753 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352891 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314620 8.853691 11.463652 39 H 2.665394 14.558644 11.651422 11.032378 13.185336 40 H 2.667071 13.165151 11.392690 10.308437 11.142382 41 H 4.583000 10.754405 8.960136 7.903357 9.014728 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425851 10.337543 8.855293 43 H 3.371978 6.051334 7.701041 9.821663 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757816959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405900640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000247 -0.000000531 2 9 -0.000001810 0.000002721 0.000000666 3 9 0.000000912 0.000000016 0.000000369 4 8 -0.000001571 0.000000083 -0.000000579 5 1 -0.000001707 0.000000655 -0.000000340 6 7 -0.000002478 -0.000000357 -0.000001141 7 7 -0.000000930 -0.000000573 -0.000000659 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000640 -0.000000289 0.000000115 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001668 -0.000000366 -0.000000837 12 6 -0.000002149 -0.000000581 -0.000001166 13 6 -0.000000669 -0.000000884 -0.000000723 14 6 -0.000000706 -0.000000032 -0.000000328 15 6 -0.000000560 0.000000679 0.000000153 16 6 -0.000001251 0.000001404 0.000000228 17 6 -0.000001120 0.000002066 0.000000595 18 6 -0.000000299 0.000002074 0.000000934 19 6 0.000000383 0.000001443 0.000000833 20 6 0.000000215 0.000000675 0.000000449 21 6 0.000000005 -0.000000152 -0.000000055 22 6 -0.000000081 -0.000000208 -0.000000139 23 6 -0.000000500 -0.000000365 -0.000000393 24 6 0.000000421 -0.000000370 -0.000000042 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000896 -0.000000597 0.000000054 27 6 0.000001556 -0.000000682 0.000000277 28 6 0.000002444 -0.000000611 0.000000672 29 6 0.000002676 -0.000000475 0.000000801 30 6 0.000002007 -0.000000396 0.000000581 31 6 0.000003140 -0.000000694 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001340 34 1 -0.000001919 0.000001430 -0.000000038 35 1 -0.000000201 0.000002650 0.000001265 36 1 0.000000699 -0.000000197 0.000000177 37 1 -0.000000841 -0.000000414 -0.000000551 38 1 0.000000212 -0.000000636 -0.000000235 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 90 DE= 1.96D-11 DEPred=-1.62D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00334 0.00517 0.00613 0.00959 Eigenvalues --- 0.01177 0.01318 0.01481 0.01627 0.01705 Eigenvalues --- 0.01851 0.01876 0.01940 0.02061 0.02119 Eigenvalues --- 0.02138 0.02153 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02251 0.02254 0.02259 0.02287 Eigenvalues --- 0.02298 0.02436 0.02480 0.02502 0.02506 Eigenvalues --- 0.02725 0.03618 0.04703 0.05283 0.05518 Eigenvalues --- 0.05685 0.06424 0.06518 0.07268 0.07437 Eigenvalues --- 0.07954 0.08347 0.09130 0.11911 0.12761 Eigenvalues --- 0.14187 0.15673 0.15813 0.15954 0.15972 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16126 Eigenvalues --- 0.16165 0.16688 0.19853 0.21426 0.22084 Eigenvalues --- 0.23004 0.23086 0.23160 0.23650 0.23897 Eigenvalues --- 0.23950 0.24196 0.24605 0.24912 0.24961 Eigenvalues --- 0.25327 0.25772 0.25853 0.26183 0.26765 Eigenvalues --- 0.28735 0.29499 0.32965 0.33994 0.34772 Eigenvalues --- 0.34885 0.35393 0.35535 0.35768 0.35850 Eigenvalues --- 0.35880 0.35923 0.35949 0.36120 0.36340 Eigenvalues --- 0.36441 0.36550 0.36894 0.38242 0.40968 Eigenvalues --- 0.41064 0.41437 0.41919 0.42760 0.42987 Eigenvalues --- 0.43750 0.44875 0.45764 0.46263 0.46348 Eigenvalues --- 0.46887 0.47240 0.47527 0.47687 0.50211 Eigenvalues --- 0.50388 0.52150 0.52337 0.52597 0.53313 Eigenvalues --- 0.53861 0.55021 0.56054 0.57684 0.57902 Eigenvalues --- 0.60885 0.66943 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.58785965D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40007948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.854190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194147 7.364203 1.411657 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811865 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533831 7 7 0 4.822148 8.232178 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130824 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554566 8.056627 2.294461 18 6 0 0.537548 9.448263 2.270518 19 6 0 1.343641 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083598 6.438356 12.146922 27 6 0 0.720953 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744454 9.176057 12.536869 30 6 0 1.106523 8.695395 11.293639 31 6 0 0.174138 8.771631 14.881316 32 1 0 5.052628 8.090700 0.489246 33 1 0 4.634925 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148527 9.934267 1.583072 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216561 5.374959 12.012047 39 1 0 0.571434 6.221782 14.214423 40 1 0 0.611088 10.235982 12.695448 41 1 0 1.258855 9.376378 10.469790 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626522 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335833 6.300105 26 C 4.663309 10.850610 8.384964 7.272604 7.203077 27 C 6.038812 12.026914 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001893 6.986016 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225224 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624837 5.178450 5.086393 38 H 4.369988 10.877291 8.762900 7.110750 7.027175 39 H 6.720497 12.876415 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883999 6.213771 2.329984 3.293162 4.059247 43 H 3.905056 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388883 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859754 13.674842 19 C 5.527072 4.017105 4.465790 6.152006 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354488 2.431122 5.370319 26 C 11.273098 10.440829 9.440286 3.704946 4.818495 27 C 12.587325 11.656089 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047429 34 H 3.986499 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363478 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132020 10.507794 9.416251 4.059951 5.615692 39 H 13.392005 12.562766 11.560998 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841801 3.482092 41 H 10.143359 8.746115 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789347 7.190231 5.611646 4.708012 5.824302 24 C 8.969822 7.610227 5.670960 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444599 10.011107 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338074 8.525688 9.415423 28 C 12.949202 11.759851 9.599950 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430304 9.852481 8.139271 7.309612 8.353222 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627406 8.222196 7.786724 6.640630 24 C 6.543784 7.632530 7.996967 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998483 10.339297 9.741478 8.707815 27 C 10.184008 11.161009 11.412142 10.768712 9.792236 28 C 10.425571 11.301430 11.383093 10.643788 9.750543 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784310 12.612886 12.634165 11.874096 11.033886 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491300 9.164411 8.798783 7.666210 38 H 8.995244 10.102528 10.580654 10.073309 8.995886 39 H 11.058722 12.060366 12.372072 11.771760 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878635 4.599908 6.240406 6.583532 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955931 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518347 33 H 9.578164 10.928666 11.474397 10.772803 9.401824 34 H 8.946682 10.225795 10.607202 9.789515 8.447907 35 H 11.195287 12.224212 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523978 8.513080 7.227742 43 H 7.752996 9.007028 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352871 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292052 6.988256 10.098547 38 H 4.566917 12.444501 9.314644 8.853660 11.463607 39 H 2.665394 14.558654 11.651441 11.032350 13.185292 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749337 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425883 10.337568 8.855274 43 H 3.371978 6.051342 7.701084 9.821698 9.108207 41 42 43 41 H 0.000000 42 H 6.495838 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759494969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407578637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000044 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000214 -0.000000586 2 9 -0.000001803 0.000002724 0.000000655 3 9 0.000000851 -0.000000042 0.000000313 4 8 -0.000001551 0.000000083 -0.000000567 5 1 -0.000001724 0.000000667 -0.000000340 6 7 -0.000002414 -0.000000350 -0.000001179 7 7 -0.000000946 -0.000000568 -0.000000645 8 7 -0.000001242 -0.000000734 -0.000000879 9 7 0.000000627 -0.000000257 0.000000108 10 7 0.000003706 -0.000000761 0.000001066 11 6 -0.000001689 -0.000000367 -0.000000856 12 6 -0.000002214 -0.000000551 -0.000001090 13 6 -0.000000680 -0.000000866 -0.000000683 14 6 -0.000000734 -0.000000099 -0.000000266 15 6 -0.000000549 0.000000757 0.000000135 16 6 -0.000001281 0.000001403 0.000000191 17 6 -0.000001117 0.000002099 0.000000619 18 6 -0.000000282 0.000002060 0.000000936 19 6 0.000000393 0.000001312 0.000000868 20 6 0.000000299 0.000000785 0.000000486 21 6 0.000000042 -0.000000180 -0.000000129 22 6 -0.000000058 -0.000000244 -0.000000130 23 6 -0.000000511 -0.000000374 -0.000000379 24 6 0.000000407 -0.000000366 0.000000008 25 6 0.000001121 -0.000000440 0.000000197 26 6 0.000000898 -0.000000587 0.000000058 27 6 0.000001579 -0.000000651 0.000000275 28 6 0.000002462 -0.000000628 0.000000626 29 6 0.000002649 -0.000000491 0.000000819 30 6 0.000002000 -0.000000422 0.000000577 31 6 0.000003111 -0.000000680 0.000000914 32 1 -0.000001645 -0.000000217 -0.000000767 33 1 -0.000002583 -0.000000650 -0.000001340 34 1 -0.000001932 0.000001417 -0.000000045 35 1 -0.000000215 0.000002663 0.000001256 36 1 0.000000698 -0.000000174 0.000000188 37 1 -0.000000847 -0.000000429 -0.000000536 38 1 0.000000230 -0.000000649 -0.000000243 39 1 0.000001405 -0.000000776 0.000000168 40 1 0.000003347 -0.000000437 0.000001101 41 1 0.000002150 -0.000000297 0.000000692 42 1 0.000000010 -0.000001079 -0.000000550 43 1 -0.000000875 -0.000001387 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001151 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 0.000000017 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 91 DE= 2.05D-11 DEPred=-3.85D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00336 0.00521 0.00610 0.00957 Eigenvalues --- 0.01175 0.01321 0.01485 0.01629 0.01715 Eigenvalues --- 0.01851 0.01877 0.01940 0.02062 0.02119 Eigenvalues --- 0.02137 0.02154 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02251 0.02254 0.02259 0.02293 Eigenvalues --- 0.02302 0.02438 0.02482 0.02498 0.02506 Eigenvalues --- 0.02727 0.03619 0.04705 0.05295 0.05515 Eigenvalues --- 0.05690 0.06423 0.06511 0.07268 0.07442 Eigenvalues --- 0.07952 0.08349 0.09126 0.11902 0.12760 Eigenvalues --- 0.14161 0.15677 0.15823 0.15953 0.15970 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16124 Eigenvalues --- 0.16167 0.16692 0.19870 0.21388 0.22081 Eigenvalues --- 0.23003 0.23094 0.23147 0.23652 0.23905 Eigenvalues --- 0.23953 0.24204 0.24605 0.24912 0.24960 Eigenvalues --- 0.25340 0.25769 0.25856 0.26183 0.26773 Eigenvalues --- 0.28718 0.29508 0.32965 0.33996 0.34772 Eigenvalues --- 0.34883 0.35402 0.35533 0.35768 0.35850 Eigenvalues --- 0.35880 0.35922 0.35949 0.36122 0.36340 Eigenvalues --- 0.36442 0.36554 0.36910 0.38248 0.40982 Eigenvalues --- 0.41079 0.41427 0.41922 0.42761 0.42988 Eigenvalues --- 0.43750 0.44873 0.45770 0.46266 0.46348 Eigenvalues --- 0.46890 0.47240 0.47524 0.47694 0.50208 Eigenvalues --- 0.50404 0.52165 0.52326 0.52600 0.53305 Eigenvalues --- 0.53832 0.55008 0.56062 0.57695 0.57901 Eigenvalues --- 0.60891 0.66981 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.90457823D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91249970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.163862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052649 8.090688 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148502 9.934289 1.583058 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216654 5.374966 12.012069 39 1 0 0.571533 6.221787 14.214448 40 1 0 0.611003 10.235972 12.695431 41 1 0 1.258763 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545925 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897952 17 C 4.757154 4.279741 4.388882 6.619448 13.694264 18 C 5.457020 4.463551 4.867878 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535394 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852459 8.139242 7.309607 8.353236 39 H 13.576361 12.119832 10.213309 9.408431 10.341700 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222206 7.786731 6.640634 24 C 6.543793 7.632541 7.996977 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427993 7.404188 26 C 8.959508 9.998512 10.339325 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007962 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058751 12.060405 12.372110 11.771785 10.783481 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171232 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607212 9.789513 8.447903 35 H 11.195322 12.224247 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752968 9.007002 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853692 11.463654 39 H 2.665394 14.558644 11.651421 11.032379 13.185338 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425850 10.337542 8.855292 43 H 3.371978 6.051332 7.701040 9.821662 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757699470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405783151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000256 -0.000000526 2 9 -0.000001812 0.000002720 0.000000666 3 9 0.000000919 0.000000022 0.000000372 4 8 -0.000001576 0.000000078 -0.000000586 5 1 -0.000001700 0.000000656 -0.000000339 6 7 -0.000002489 -0.000000358 -0.000001132 7 7 -0.000000926 -0.000000572 -0.000000662 8 7 -0.000001272 -0.000000692 -0.000000846 9 7 0.000000652 -0.000000299 0.000000121 10 7 0.000003686 -0.000000758 0.000001071 11 6 -0.000001664 -0.000000366 -0.000000835 12 6 -0.000002137 -0.000000591 -0.000001179 13 6 -0.000000662 -0.000000887 -0.000000732 14 6 -0.000000703 -0.000000029 -0.000000333 15 6 -0.000000560 0.000000683 0.000000157 16 6 -0.000001250 0.000001401 0.000000229 17 6 -0.000001123 0.000002047 0.000000591 18 6 -0.000000301 0.000002079 0.000000931 19 6 0.000000396 0.000001466 0.000000840 20 6 0.000000196 0.000000660 0.000000446 21 6 -0.000000004 -0.000000141 -0.000000039 22 6 -0.000000088 -0.000000197 -0.000000145 23 6 -0.000000498 -0.000000360 -0.000000388 24 6 0.000000417 -0.000000369 -0.000000052 25 6 0.000001105 -0.000000468 0.000000213 26 6 0.000000897 -0.000000595 0.000000053 27 6 0.000001551 -0.000000684 0.000000275 28 6 0.000002443 -0.000000608 0.000000672 29 6 0.000002681 -0.000000474 0.000000800 30 6 0.000002006 -0.000000392 0.000000587 31 6 0.000003147 -0.000000698 0.000000880 32 1 -0.000001654 -0.000000215 -0.000000755 33 1 -0.000002567 -0.000000640 -0.000001340 34 1 -0.000001917 0.000001431 -0.000000037 35 1 -0.000000203 0.000002651 0.000001263 36 1 0.000000700 -0.000000204 0.000000174 37 1 -0.000000842 -0.000000410 -0.000000552 38 1 0.000000210 -0.000000634 -0.000000235 39 1 0.000001392 -0.000000774 0.000000156 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002166 -0.000000302 0.000000705 42 1 -0.000000000 -0.000001100 -0.000000548 43 1 -0.000000880 -0.000001381 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 92 DE= -3.27D-11 DEPred=-5.16D-12 R= 6.34D+00 Trust test= 6.34D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00079 0.00333 0.00519 0.00616 0.00957 Eigenvalues --- 0.01177 0.01319 0.01483 0.01629 0.01709 Eigenvalues --- 0.01851 0.01876 0.01943 0.02062 0.02119 Eigenvalues --- 0.02139 0.02153 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02252 0.02254 0.02259 0.02290 Eigenvalues --- 0.02300 0.02439 0.02481 0.02503 0.02505 Eigenvalues --- 0.02727 0.03620 0.04706 0.05285 0.05519 Eigenvalues --- 0.05689 0.06428 0.06518 0.07269 0.07442 Eigenvalues --- 0.07953 0.08348 0.09131 0.11924 0.12762 Eigenvalues --- 0.14201 0.15676 0.15808 0.15954 0.15973 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16127 Eigenvalues --- 0.16166 0.16697 0.19865 0.21429 0.22084 Eigenvalues --- 0.23004 0.23090 0.23165 0.23648 0.23897 Eigenvalues --- 0.23957 0.24197 0.24605 0.24911 0.24961 Eigenvalues --- 0.25333 0.25781 0.25855 0.26184 0.26778 Eigenvalues --- 0.28740 0.29520 0.32965 0.34000 0.34772 Eigenvalues --- 0.34884 0.35392 0.35536 0.35768 0.35850 Eigenvalues --- 0.35881 0.35923 0.35949 0.36120 0.36341 Eigenvalues --- 0.36442 0.36553 0.36904 0.38242 0.40978 Eigenvalues --- 0.41084 0.41436 0.41925 0.42765 0.42988 Eigenvalues --- 0.43743 0.44863 0.45771 0.46258 0.46352 Eigenvalues --- 0.46890 0.47244 0.47523 0.47692 0.50222 Eigenvalues --- 0.50391 0.52161 0.52338 0.52602 0.53309 Eigenvalues --- 0.53861 0.55016 0.56061 0.57706 0.57905 Eigenvalues --- 0.60903 0.66966 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.18353986D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85348499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85622 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 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0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.541057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343868 7.762158 2 9 0 -0.194152 7.364193 1.411665 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755053 5.899291 5.089555 5 1 0 1.811874 5.708080 5.018064 6 7 0 4.878219 6.224152 1.533828 7 7 0 4.822143 8.232183 2.564834 8 7 0 4.703252 7.230549 3.464203 9 7 0 1.900227 7.716738 8.766761 10 7 0 -0.130832 9.169714 15.926172 11 6 0 4.928094 7.576325 1.427604 12 6 0 4.727052 6.045468 2.830634 13 6 0 4.437074 7.514205 4.849664 14 6 0 2.941350 7.292353 5.172519 15 6 0 2.057299 8.057096 4.145945 16 6 0 1.276685 7.346054 3.235631 17 6 0 0.554561 8.056620 2.294467 18 6 0 0.537540 9.448256 2.270524 19 6 0 1.343634 10.155470 3.146269 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586665 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660196 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083576 6.438354 12.146916 27 6 0 0.720928 6.909008 13.395058 28 6 0 0.549523 8.281514 13.593650 29 6 0 0.744474 9.176060 12.536873 30 6 0 1.106545 8.695397 11.293644 31 6 0 0.174132 8.771633 14.881314 32 1 0 5.052618 8.090706 0.489242 33 1 0 4.634934 5.108489 3.351423 34 1 0 1.258522 6.267424 3.203589 35 1 0 -0.148538 9.934258 1.583079 36 1 0 2.594666 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216522 5.374956 12.012038 39 1 0 0.571392 6.221780 14.214411 40 1 0 0.611124 10.235986 12.695455 41 1 0 1.258894 9.376382 10.469799 42 1 0 4.715255 8.544915 5.033072 43 1 0 5.022925 6.850474 5.482020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092547 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631539 8 N 5.303904 5.311811 3.618115 2.865222 3.618351 9 N 2.598239 7.655596 4.713874 4.189951 4.253850 10 N 9.320866 14.626511 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672851 4.576509 5.108089 12 C 5.570432 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623908 2.777721 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389701 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415278 6.560758 4.408102 4.360436 24 C 2.557224 8.556793 6.030003 4.879617 4.868849 25 C 3.983334 9.784008 7.036721 6.335833 6.300104 26 C 4.663309 10.850593 8.384965 7.272604 7.203072 27 C 6.038812 12.026898 9.400580 8.610376 8.532667 28 C 6.743294 12.239089 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547987 10.504361 10.525685 10.457114 32 H 8.269677 5.376549 5.225222 5.589632 6.057191 33 H 5.027586 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186386 7.624838 5.178450 5.086391 38 H 4.369988 10.877268 8.762903 7.110750 7.027167 39 H 6.720497 12.876392 10.421470 9.388045 9.293841 40 H 7.134600 11.671315 8.200163 9.014049 8.993668 41 H 4.954033 9.392019 5.925732 6.578425 6.594212 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905060 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635996 12.033270 16 C 4.138339 3.715571 3.436123 5.578496 12.897933 17 C 4.757155 4.279740 4.388884 6.619436 13.694237 18 C 5.457019 4.463549 4.867879 6.859750 13.674832 19 C 5.527072 4.017104 4.465790 6.152003 12.902391 20 C 4.936581 3.326943 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454954 7.935408 6.808968 2.298151 7.752034 24 C 8.845137 7.970458 6.993361 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273102 10.440834 9.440293 3.704947 4.818495 27 C 12.587330 11.656093 10.704400 4.843996 3.498975 28 C 12.977275 11.827616 10.998350 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498019 8.739693 2.823622 4.818340 31 C 14.379620 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047433 34 H 3.986500 4.119185 3.586320 5.784565 13.123175 35 H 6.247847 5.344958 5.864174 7.792312 14.363466 36 H 6.181465 4.673310 4.143845 2.546030 9.701624 37 H 9.188241 8.839660 7.657895 3.329748 7.685709 38 H 11.132028 10.507803 9.416262 4.059952 5.615692 39 H 13.392011 12.562773 11.561007 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841801 3.482092 41 H 10.143354 8.746108 8.096084 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938785 43 H 4.000180 3.234101 2.078037 4.614237 11.875201 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424345 22 C 6.771619 5.504610 3.565838 2.556293 3.607199 23 C 8.789349 7.190234 5.611649 4.708012 5.824299 24 C 8.969823 7.610230 5.670963 4.773294 5.745907 25 C 10.326081 9.035680 6.991304 6.140951 7.020054 26 C 11.444603 10.011113 8.102672 7.267933 8.220949 27 C 12.702972 11.331451 9.338081 8.525689 9.415417 28 C 12.949202 11.759854 9.599954 8.809922 9.569895 29 C 11.978217 10.948635 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349320 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495577 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128219 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917820 6.518612 5.651501 6.784371 38 H 11.430312 9.852491 8.139284 7.309614 8.353215 39 H 13.576380 12.119859 10.213342 9.408435 10.341679 40 H 12.356152 11.481115 9.143436 8.407705 8.940532 41 H 9.922929 9.026624 6.719706 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676676 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627401 8.222191 7.786721 6.640628 24 C 6.543780 7.632525 7.996961 7.391712 6.289230 25 C 7.848470 8.849782 9.096216 8.427978 7.404179 26 C 8.959476 9.998470 10.339283 9.741469 8.707810 27 C 10.183998 11.160995 11.412128 10.768702 9.792231 28 C 10.425565 11.301422 11.383085 10.643782 9.750540 29 C 9.494486 10.305149 10.272041 9.460532 8.610952 30 C 8.171979 9.038689 9.072334 8.280564 7.362018 31 C 11.784304 12.612877 12.634156 11.874090 11.033882 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143741 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491294 9.164406 8.798780 7.666208 38 H 8.995230 10.102509 10.580637 10.073297 8.995880 39 H 11.058709 12.060348 12.372055 11.771748 10.783462 40 H 9.913776 10.627013 10.454909 9.577579 8.820742 41 H 7.513703 8.311071 8.231259 7.365341 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669687 7.266774 8.715788 34 H 3.878634 4.599906 6.240401 6.583528 7.951005 35 H 6.010247 7.079616 9.171213 8.915214 9.955923 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526466 5.232360 5.432897 6.754633 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840697 11.518344 33 H 9.578172 10.928674 11.474401 10.772803 9.401824 34 H 8.946671 10.225785 10.607196 9.789515 8.447907 35 H 11.195271 12.224195 12.143833 11.016258 9.869401 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260356 9.410295 9.523981 8.513077 7.227738 43 H 7.753009 9.007040 9.373246 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894020 4.154534 0.000000 34 H 11.992340 5.008712 3.572833 0.000000 35 H 13.352859 5.625584 7.021160 4.248710 0.000000 36 H 8.610167 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292056 6.988251 10.098541 38 H 4.566917 12.444507 9.314655 8.853645 11.463586 39 H 2.665394 14.558659 11.651451 11.032336 13.185270 40 H 2.667071 13.165134 11.392682 10.308450 11.142398 41 H 4.583000 10.754386 8.960124 7.903381 9.014759 42 H 10.847169 4.578920 3.826672 4.525812 6.122843 43 H 10.749342 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020154 8.425897 10.337580 8.855266 43 H 3.371978 6.051347 7.701103 9.821714 9.108201 41 42 43 41 H 0.000000 42 H 6.495827 0.000000 43 H 6.739887 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760400342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408484006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000064 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2876 225. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000199 -0.000000599 2 9 -0.000001801 0.000002726 0.000000651 3 9 0.000000831 -0.000000060 0.000000297 4 8 -0.000001539 0.000000090 -0.000000557 5 1 -0.000001736 0.000000670 -0.000000341 6 7 -0.000002390 -0.000000349 -0.000001195 7 7 -0.000000952 -0.000000565 -0.000000639 8 7 -0.000001230 -0.000000747 -0.000000891 9 7 0.000000611 -0.000000249 0.000000107 10 7 0.000003714 -0.000000763 0.000001061 11 6 -0.000001696 -0.000000372 -0.000000859 12 6 -0.000002238 -0.000000537 -0.000001063 13 6 -0.000000687 -0.000000858 -0.000000666 14 6 -0.000000750 -0.000000122 -0.000000246 15 6 -0.000000546 0.000000775 0.000000129 16 6 -0.000001287 0.000001405 0.000000183 17 6 -0.000001113 0.000002123 0.000000627 18 6 -0.000000279 0.000002047 0.000000935 19 6 0.000000387 0.000001275 0.000000871 20 6 0.000000334 0.000000815 0.000000500 21 6 0.000000056 -0.000000198 -0.000000157 22 6 -0.000000045 -0.000000256 -0.000000129 23 6 -0.000000516 -0.000000382 -0.000000379 24 6 0.000000408 -0.000000360 0.000000023 25 6 0.000001127 -0.000000431 0.000000190 26 6 0.000000896 -0.000000584 0.000000057 27 6 0.000001588 -0.000000645 0.000000275 28 6 0.000002468 -0.000000636 0.000000611 29 6 0.000002639 -0.000000493 0.000000822 30 6 0.000001999 -0.000000434 0.000000570 31 6 0.000003097 -0.000000670 0.000000934 32 1 -0.000001641 -0.000000218 -0.000000771 33 1 -0.000002588 -0.000000654 -0.000001340 34 1 -0.000001937 0.000001413 -0.000000048 35 1 -0.000000216 0.000002667 0.000001254 36 1 0.000000699 -0.000000165 0.000000193 37 1 -0.000000847 -0.000000433 -0.000000534 38 1 0.000000236 -0.000000652 -0.000000243 39 1 0.000001409 -0.000000777 0.000000173 40 1 0.000003344 -0.000000436 0.000001102 41 1 0.000002145 -0.000000295 0.000000688 42 1 0.000000013 -0.000001073 -0.000000551 43 1 -0.000000873 -0.000001390 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001151 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 0.000000027 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 93 DE= 2.77D-11 DEPred=-7.54D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00334 0.00521 0.00607 0.00958 Eigenvalues --- 0.01174 0.01323 0.01487 0.01631 0.01720 Eigenvalues --- 0.01850 0.01881 0.01940 0.02062 0.02119 Eigenvalues --- 0.02137 0.02154 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02252 0.02254 0.02259 0.02294 Eigenvalues --- 0.02304 0.02441 0.02482 0.02498 0.02506 Eigenvalues --- 0.02728 0.03621 0.04705 0.05301 0.05516 Eigenvalues --- 0.05705 0.06420 0.06508 0.07275 0.07445 Eigenvalues --- 0.07953 0.08349 0.09124 0.11907 0.12760 Eigenvalues --- 0.14155 0.15679 0.15827 0.15952 0.15970 Eigenvalues --- 0.16003 0.16005 0.16020 0.16073 0.16124 Eigenvalues --- 0.16168 0.16698 0.19877 0.21368 0.22080 Eigenvalues --- 0.23003 0.23094 0.23149 0.23654 0.23912 Eigenvalues --- 0.23957 0.24209 0.24605 0.24913 0.24960 Eigenvalues --- 0.25347 0.25777 0.25857 0.26184 0.26785 Eigenvalues --- 0.28716 0.29532 0.32963 0.34006 0.34772 Eigenvalues --- 0.34883 0.35403 0.35533 0.35769 0.35851 Eigenvalues --- 0.35881 0.35922 0.35949 0.36123 0.36341 Eigenvalues --- 0.36444 0.36556 0.36924 0.38260 0.40986 Eigenvalues --- 0.41099 0.41435 0.41975 0.42766 0.42988 Eigenvalues --- 0.43745 0.44860 0.45784 0.46265 0.46352 Eigenvalues --- 0.46892 0.47244 0.47521 0.47701 0.50222 Eigenvalues --- 0.50417 0.52193 0.52335 0.52601 0.53302 Eigenvalues --- 0.53839 0.55003 0.56075 0.57718 0.57907 Eigenvalues --- 0.60904 0.67003 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.56395413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02278916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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1.01771 D45 0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.296962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928112 7.576307 1.427616 12 6 0 4.727038 6.045452 2.830643 13 6 0 4.437063 7.514190 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448282 2.270507 19 6 0 1.343661 10.155487 3.146260 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744402 9.176051 12.536859 30 6 0 1.106467 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052651 8.090686 0.489255 33 1 0 4.634904 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203573 35 1 0 -0.148500 9.934291 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216665 5.374967 12.012072 39 1 0 0.571544 6.221787 14.214451 40 1 0 0.610993 10.235971 12.695429 41 1 0 1.258752 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038811 12.026954 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310795 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877348 8.762894 7.110750 7.027195 39 H 6.720496 12.876468 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954032 9.391981 5.925744 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897953 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123194 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132001 10.507772 9.416224 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096108 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444588 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430286 9.852456 8.139239 7.309607 8.353238 39 H 13.576360 12.119831 10.213306 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741500 8.707827 27 C 10.184032 11.161040 11.412173 10.768733 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750552 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995277 10.102573 10.580697 10.073337 8.995900 39 H 11.058753 12.060409 12.372114 11.771788 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669673 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171233 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225819 10.607213 9.789513 8.447902 35 H 11.195325 12.224250 12.143864 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513090 7.227754 43 H 7.752965 9.006999 9.373228 8.572314 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444485 9.314616 8.853695 11.463658 39 H 2.665394 14.558643 11.651419 11.032382 13.185343 40 H 2.667071 13.165153 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903355 9.014725 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855295 43 H 3.371978 6.051332 7.701035 9.821658 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757513747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405597431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000069 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000248 -0.000000518 2 9 -0.000001815 0.000002718 0.000000663 3 9 0.000000923 0.000000024 0.000000372 4 8 -0.000001571 0.000000082 -0.000000582 5 1 -0.000001703 0.000000656 -0.000000339 6 7 -0.000002489 -0.000000353 -0.000001134 7 7 -0.000000928 -0.000000572 -0.000000662 8 7 -0.000001265 -0.000000691 -0.000000850 9 7 0.000000655 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000370 -0.000000834 12 6 -0.000002139 -0.000000590 -0.000001176 13 6 -0.000000661 -0.000000887 -0.000000733 14 6 -0.000000712 -0.000000028 -0.000000335 15 6 -0.000000554 0.000000672 0.000000166 16 6 -0.000001245 0.000001397 0.000000233 17 6 -0.000001123 0.000002049 0.000000591 18 6 -0.000000305 0.000002067 0.000000925 19 6 0.000000390 0.000001500 0.000000833 20 6 0.000000197 0.000000644 0.000000455 21 6 -0.000000006 -0.000000137 -0.000000043 22 6 -0.000000092 -0.000000208 -0.000000149 23 6 -0.000000492 -0.000000361 -0.000000393 24 6 0.000000410 -0.000000367 -0.000000053 25 6 0.000001106 -0.000000468 0.000000212 26 6 0.000000894 -0.000000593 0.000000048 27 6 0.000001549 -0.000000689 0.000000272 28 6 0.000002445 -0.000000611 0.000000668 29 6 0.000002685 -0.000000472 0.000000797 30 6 0.000002013 -0.000000396 0.000000585 31 6 0.000003142 -0.000000693 0.000000895 32 1 -0.000001655 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000642 -0.000001340 34 1 -0.000001919 0.000001433 -0.000000040 35 1 -0.000000204 0.000002652 0.000001264 36 1 0.000000702 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000408 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000235 39 1 0.000001389 -0.000000774 0.000000157 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002169 -0.000000302 0.000000707 42 1 -0.000000001 -0.000001100 -0.000000548 43 1 -0.000000878 -0.000001383 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 94 DE= -2.32D-11 DEPred=-1.30D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00073 0.00331 0.00518 0.00617 0.00959 Eigenvalues --- 0.01179 0.01318 0.01480 0.01629 0.01706 Eigenvalues --- 0.01851 0.01878 0.01944 0.02062 0.02119 Eigenvalues --- 0.02140 0.02153 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02252 0.02254 0.02259 0.02290 Eigenvalues --- 0.02299 0.02441 0.02481 0.02505 0.02506 Eigenvalues --- 0.02728 0.03622 0.04707 0.05289 0.05521 Eigenvalues --- 0.05703 0.06429 0.06520 0.07277 0.07444 Eigenvalues --- 0.07954 0.08348 0.09132 0.11937 0.12763 Eigenvalues --- 0.14226 0.15674 0.15807 0.15954 0.15974 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16128 Eigenvalues --- 0.16167 0.16701 0.19863 0.21432 0.22085 Eigenvalues --- 0.23004 0.23088 0.23173 0.23649 0.23899 Eigenvalues --- 0.23961 0.24198 0.24606 0.24912 0.24961 Eigenvalues --- 0.25336 0.25791 0.25855 0.26185 0.26790 Eigenvalues --- 0.28750 0.29544 0.32963 0.34013 0.34774 Eigenvalues --- 0.34885 0.35391 0.35538 0.35768 0.35852 Eigenvalues --- 0.35881 0.35924 0.35949 0.36120 0.36342 Eigenvalues --- 0.36443 0.36553 0.36914 0.38248 0.40981 Eigenvalues --- 0.41104 0.41439 0.41960 0.42770 0.42988 Eigenvalues --- 0.43737 0.44847 0.45784 0.46256 0.46357 Eigenvalues --- 0.46892 0.47248 0.47521 0.47698 0.50241 Eigenvalues --- 0.50401 0.52188 0.52349 0.52605 0.53306 Eigenvalues --- 0.53871 0.55015 0.56071 0.57727 0.57914 Eigenvalues --- 0.60920 0.66981 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-9.38047893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53234 0.46766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 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D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 -0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 -0.00003 -0.00000 -0.00003 -3.08794 D80 0.05475 -0.00000 -0.00003 -0.00000 -0.00003 0.05472 D81 0.06408 -0.00000 -0.00003 -0.00000 -0.00003 0.06405 D82 -3.07645 -0.00000 -0.00003 -0.00000 -0.00003 -3.07648 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-8.559446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083619 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744436 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090695 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216599 5.374962 12.012056 39 1 0 0.571475 6.221784 14.214433 40 1 0 0.611054 10.235978 12.695442 41 1 0 1.258818 9.376375 10.469783 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189950 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126661 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392002 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391998 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220959 27 C 12.702965 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139258 7.309610 8.353228 39 H 13.576368 12.119842 10.213322 9.408432 10.341692 40 H 12.356162 11.481120 9.143446 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102545 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372089 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260338 9.410278 9.523974 8.513083 7.227745 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308444 11.142393 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855280 43 H 3.371978 6.051337 7.701065 9.821682 9.108213 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758562813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406646489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2471 2411. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000249 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000858 -0.000000030 0.000000320 4 8 -0.000001577 0.000000071 -0.000000583 5 1 -0.000001699 0.000000665 -0.000000338 6 7 -0.000002460 -0.000000367 -0.000001143 7 7 -0.000000930 -0.000000561 -0.000000663 8 7 -0.000001267 -0.000000715 -0.000000853 9 7 0.000000643 -0.000000281 0.000000114 10 7 0.000003690 -0.000000753 0.000001088 11 6 -0.000001674 -0.000000356 -0.000000841 12 6 -0.000002165 -0.000000584 -0.000001152 13 6 -0.000000669 -0.000000877 -0.000000703 14 6 -0.000000707 -0.000000077 -0.000000300 15 6 -0.000000567 0.000000767 0.000000129 16 6 -0.000001268 0.000001403 0.000000208 17 6 -0.000001123 0.000002045 0.000000601 18 6 -0.000000289 0.000002092 0.000000936 19 6 0.000000427 0.000001352 0.000000887 20 6 0.000000258 0.000000750 0.000000472 21 6 0.000000016 -0.000000152 -0.000000067 22 6 -0.000000071 -0.000000201 -0.000000150 23 6 -0.000000512 -0.000000357 -0.000000368 24 6 0.000000415 -0.000000374 -0.000000013 25 6 0.000001111 -0.000000463 0.000000205 26 6 0.000000903 -0.000000589 0.000000061 27 6 0.000001566 -0.000000650 0.000000281 28 6 0.000002447 -0.000000604 0.000000663 29 6 0.000002658 -0.000000495 0.000000825 30 6 0.000001990 -0.000000399 0.000000595 31 6 0.000003149 -0.000000713 0.000000835 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001252 36 1 0.000000698 -0.000000193 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000238 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000444 0.000001095 41 1 0.000002155 -0.000000299 0.000000694 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000881 -0.000001380 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 95 DE= 1.77D-11 DEPred=-8.56D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00094 0.00333 0.00522 0.00606 0.00955 Eigenvalues --- 0.01172 0.01321 0.01485 0.01628 0.01709 Eigenvalues --- 0.01850 0.01876 0.01940 0.02062 0.02119 Eigenvalues --- 0.02137 0.02155 0.02180 0.02191 0.02216 Eigenvalues --- 0.02226 0.02252 0.02254 0.02259 0.02294 Eigenvalues --- 0.02304 0.02441 0.02482 0.02496 0.02506 Eigenvalues --- 0.02729 0.03622 0.04708 0.05293 0.05514 Eigenvalues --- 0.05683 0.06416 0.06502 0.07265 0.07441 Eigenvalues --- 0.07952 0.08349 0.09126 0.11903 0.12761 Eigenvalues --- 0.14145 0.15677 0.15813 0.15953 0.15970 Eigenvalues --- 0.16003 0.16005 0.16020 0.16072 0.16125 Eigenvalues --- 0.16168 0.16698 0.19878 0.21366 0.22079 Eigenvalues --- 0.23003 0.23095 0.23147 0.23652 0.23905 Eigenvalues --- 0.23961 0.24203 0.24606 0.24910 0.24960 Eigenvalues --- 0.25347 0.25781 0.25857 0.26184 0.26795 Eigenvalues --- 0.28720 0.29547 0.32964 0.34010 0.34774 Eigenvalues --- 0.34879 0.35396 0.35534 0.35768 0.35852 Eigenvalues --- 0.35881 0.35922 0.35949 0.36119 0.36342 Eigenvalues --- 0.36444 0.36557 0.36925 0.38244 0.40991 Eigenvalues --- 0.41084 0.41426 0.41909 0.42774 0.42989 Eigenvalues --- 0.43736 0.44846 0.45776 0.46255 0.46354 Eigenvalues --- 0.46893 0.47247 0.47518 0.47700 0.50231 Eigenvalues --- 0.50416 0.52157 0.52338 0.52605 0.53298 Eigenvalues --- 0.53831 0.54999 0.56067 0.57738 0.57904 Eigenvalues --- 0.60922 0.66991 1.28852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.48961958D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41830255D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06408 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.661663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437065 7.514192 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294450 18 6 0 0.537566 9.448280 2.270509 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536860 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258514 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571531 6.221787 14.214447 40 1 0 0.611004 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219810 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626541 11.545925 11.681450 11.607926 11 C 7.236777 5.126661 4.672857 4.576510 5.108092 12 C 5.570424 5.288734 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026949 9.400578 8.610376 8.532682 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055708 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679626 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877341 8.762894 7.110750 7.027193 39 H 6.720496 12.876461 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017107 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949201 11.759846 9.599945 8.809922 9.569905 29 C 11.978225 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143456 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412169 10.768731 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305148 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784321 12.612901 12.634182 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102567 10.580692 10.073333 8.995898 39 H 11.058749 12.060403 12.372109 11.771784 10.783481 40 H 9.913764 10.626997 10.454896 9.577573 8.820741 41 H 7.513681 8.311042 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928651 11.474390 10.772803 9.401826 34 H 8.946703 10.225816 10.607211 9.789513 8.447902 35 H 11.195320 12.224245 12.143861 11.016260 9.869397 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227753 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352891 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314620 8.853691 11.463652 39 H 2.665394 14.558644 11.651421 11.032378 13.185336 40 H 2.667071 13.165151 11.392690 10.308437 11.142382 41 H 4.583000 10.754405 8.960136 7.903357 9.014728 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425851 10.337543 8.855293 43 H 3.371978 6.051334 7.701041 9.821663 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757809529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405893210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000026 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3157 1081. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000247 -0.000000530 2 9 -0.000001810 0.000002721 0.000000666 3 9 0.000000912 0.000000016 0.000000369 4 8 -0.000001571 0.000000083 -0.000000579 5 1 -0.000001707 0.000000655 -0.000000340 6 7 -0.000002478 -0.000000357 -0.000001141 7 7 -0.000000930 -0.000000573 -0.000000659 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000640 -0.000000289 0.000000115 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001668 -0.000000366 -0.000000837 12 6 -0.000002148 -0.000000581 -0.000001166 13 6 -0.000000669 -0.000000884 -0.000000723 14 6 -0.000000706 -0.000000032 -0.000000329 15 6 -0.000000560 0.000000679 0.000000153 16 6 -0.000001251 0.000001404 0.000000228 17 6 -0.000001120 0.000002066 0.000000595 18 6 -0.000000299 0.000002073 0.000000934 19 6 0.000000383 0.000001443 0.000000833 20 6 0.000000215 0.000000675 0.000000449 21 6 0.000000005 -0.000000152 -0.000000055 22 6 -0.000000081 -0.000000208 -0.000000139 23 6 -0.000000500 -0.000000365 -0.000000393 24 6 0.000000422 -0.000000370 -0.000000042 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000896 -0.000000597 0.000000054 27 6 0.000001556 -0.000000682 0.000000277 28 6 0.000002444 -0.000000611 0.000000672 29 6 0.000002676 -0.000000475 0.000000800 30 6 0.000002007 -0.000000396 0.000000581 31 6 0.000003140 -0.000000694 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001340 34 1 -0.000001919 0.000001430 -0.000000038 35 1 -0.000000201 0.000002650 0.000001265 36 1 0.000000699 -0.000000196 0.000000177 37 1 -0.000000841 -0.000000414 -0.000000551 38 1 0.000000212 -0.000000636 -0.000000235 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 96 DE= -9.09D-12 DEPred=-1.66D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00084 0.00334 0.00517 0.00613 0.00959 Eigenvalues --- 0.01178 0.01316 0.01480 0.01626 0.01701 Eigenvalues --- 0.01851 0.01875 0.01942 0.02061 0.02119 Eigenvalues --- 0.02139 0.02154 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02252 0.02254 0.02260 0.02289 Eigenvalues --- 0.02299 0.02442 0.02481 0.02503 0.02506 Eigenvalues --- 0.02729 0.03621 0.04703 0.05282 0.05519 Eigenvalues --- 0.05687 0.06425 0.06518 0.07268 0.07442 Eigenvalues --- 0.07953 0.08347 0.09129 0.11911 0.12762 Eigenvalues --- 0.14186 0.15671 0.15801 0.15954 0.15973 Eigenvalues --- 0.16003 0.16004 0.16020 0.16073 0.16128 Eigenvalues --- 0.16168 0.16697 0.19857 0.21404 0.22083 Eigenvalues --- 0.23004 0.23086 0.23164 0.23647 0.23897 Eigenvalues --- 0.23960 0.24195 0.24607 0.24908 0.24960 Eigenvalues --- 0.25338 0.25790 0.25854 0.26185 0.26798 Eigenvalues --- 0.28745 0.29559 0.32960 0.34003 0.34773 Eigenvalues --- 0.34879 0.35386 0.35538 0.35767 0.35852 Eigenvalues --- 0.35881 0.35923 0.35949 0.36115 0.36342 Eigenvalues --- 0.36444 0.36554 0.36916 0.38246 0.40981 Eigenvalues --- 0.41074 0.41435 0.41916 0.42778 0.42989 Eigenvalues --- 0.43728 0.44832 0.45778 0.46246 0.46356 Eigenvalues --- 0.46892 0.47250 0.47518 0.47699 0.50251 Eigenvalues --- 0.50409 0.52158 0.52345 0.52605 0.53304 Eigenvalues --- 0.53864 0.55011 0.56062 0.57748 0.57902 Eigenvalues --- 0.60930 0.66945 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.63188908D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39584335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08796 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.928171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194147 7.364203 1.411657 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811865 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533831 7 7 0 4.822147 8.232178 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130824 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554566 8.056627 2.294461 18 6 0 0.537548 9.448263 2.270518 19 6 0 1.343641 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083597 6.438356 12.146922 27 6 0 0.720952 6.909009 13.395064 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744454 9.176057 12.536869 30 6 0 1.106524 8.695395 11.293639 31 6 0 0.174138 8.771631 14.881316 32 1 0 5.052628 8.090700 0.489246 33 1 0 4.634926 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148527 9.934267 1.583072 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216561 5.374959 12.012047 39 1 0 0.571434 6.221782 14.214422 40 1 0 0.611088 10.235982 12.695448 41 1 0 1.258855 9.376378 10.469791 42 1 0 4.715254 8.544911 5.033074 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626522 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335833 6.300105 26 C 4.663309 10.850610 8.384964 7.272604 7.203077 27 C 6.038812 12.026914 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859698 7.001893 6.986016 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225224 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624837 5.178450 5.086393 38 H 4.369988 10.877291 8.762900 7.110750 7.027175 39 H 6.720497 12.876414 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883999 6.213771 2.329984 3.293162 4.059247 43 H 3.905056 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388883 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859754 13.674842 19 C 5.527072 4.017105 4.465790 6.152006 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354489 2.431122 5.370319 26 C 11.273098 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047429 34 H 3.986499 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363478 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132020 10.507794 9.416252 4.059951 5.615692 39 H 13.392005 12.562766 11.560998 5.803240 3.480454 40 H 12.604956 11.152467 10.535383 4.841801 3.482092 41 H 10.143359 8.746115 8.096090 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679438 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789347 7.190231 5.611646 4.708012 5.824302 24 C 8.969822 7.610227 5.670960 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444599 10.011107 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338074 8.525688 9.415423 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430304 9.852481 8.139271 7.309612 8.353221 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922934 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627406 8.222196 7.786724 6.640630 24 C 6.543784 7.632530 7.996966 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998483 10.339297 9.741478 8.707815 27 C 10.184008 11.161008 11.412141 10.768711 9.792236 28 C 10.425571 11.301430 11.383093 10.643788 9.750543 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784310 12.612886 12.634165 11.874096 11.033886 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491300 9.164411 8.798783 7.666210 38 H 8.995243 10.102527 10.580654 10.073309 8.995886 39 H 11.058722 12.060366 12.372072 11.771760 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878635 4.599908 6.240406 6.583532 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955931 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704205 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518347 33 H 9.578164 10.928666 11.474397 10.772803 9.401824 34 H 8.946681 10.225795 10.607202 9.789515 8.447907 35 H 11.195287 12.224212 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523978 8.513080 7.227742 43 H 7.752996 9.007028 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352870 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292052 6.988256 10.098547 38 H 4.566917 12.444501 9.314644 8.853660 11.463607 39 H 2.665394 14.558654 11.651441 11.032350 13.185291 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749337 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425883 10.337569 8.855274 43 H 3.371978 6.051342 7.701084 9.821698 9.108207 41 42 43 41 H 0.000000 42 H 6.495838 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759506768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407590436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2356 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2867 2040. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000213 -0.000000586 2 9 -0.000001803 0.000002724 0.000000655 3 9 0.000000850 -0.000000042 0.000000312 4 8 -0.000001550 0.000000083 -0.000000567 5 1 -0.000001725 0.000000667 -0.000000340 6 7 -0.000002414 -0.000000350 -0.000001179 7 7 -0.000000946 -0.000000568 -0.000000645 8 7 -0.000001241 -0.000000734 -0.000000879 9 7 0.000000627 -0.000000257 0.000000108 10 7 0.000003706 -0.000000761 0.000001066 11 6 -0.000001689 -0.000000368 -0.000000856 12 6 -0.000002214 -0.000000550 -0.000001089 13 6 -0.000000681 -0.000000866 -0.000000683 14 6 -0.000000734 -0.000000100 -0.000000265 15 6 -0.000000549 0.000000758 0.000000135 16 6 -0.000001281 0.000001403 0.000000191 17 6 -0.000001117 0.000002099 0.000000619 18 6 -0.000000282 0.000002060 0.000000936 19 6 0.000000393 0.000001312 0.000000868 20 6 0.000000300 0.000000786 0.000000487 21 6 0.000000042 -0.000000179 -0.000000130 22 6 -0.000000059 -0.000000245 -0.000000130 23 6 -0.000000511 -0.000000375 -0.000000378 24 6 0.000000407 -0.000000366 0.000000009 25 6 0.000001121 -0.000000440 0.000000197 26 6 0.000000898 -0.000000587 0.000000058 27 6 0.000001579 -0.000000651 0.000000275 28 6 0.000002462 -0.000000628 0.000000626 29 6 0.000002649 -0.000000491 0.000000819 30 6 0.000002000 -0.000000422 0.000000577 31 6 0.000003111 -0.000000680 0.000000914 32 1 -0.000001645 -0.000000217 -0.000000767 33 1 -0.000002583 -0.000000651 -0.000001340 34 1 -0.000001933 0.000001417 -0.000000045 35 1 -0.000000215 0.000002663 0.000001256 36 1 0.000000698 -0.000000174 0.000000188 37 1 -0.000000847 -0.000000429 -0.000000536 38 1 0.000000230 -0.000000649 -0.000000243 39 1 0.000001405 -0.000000777 0.000000168 40 1 0.000003347 -0.000000437 0.000001101 41 1 0.000002150 -0.000000297 0.000000692 42 1 0.000000010 -0.000001079 -0.000000550 43 1 -0.000000875 -0.000001387 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001151 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 0.000000017 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 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 97 DE= 1.68D-11 DEPred=-3.93D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00099 0.00336 0.00521 0.00610 0.00957 Eigenvalues --- 0.01175 0.01319 0.01484 0.01628 0.01711 Eigenvalues --- 0.01851 0.01876 0.01942 0.02061 0.02119 Eigenvalues --- 0.02137 0.02155 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02252 0.02254 0.02260 0.02294 Eigenvalues --- 0.02304 0.02443 0.02482 0.02499 0.02506 Eigenvalues --- 0.02731 0.03622 0.04706 0.05294 0.05516 Eigenvalues --- 0.05691 0.06423 0.06510 0.07269 0.07447 Eigenvalues --- 0.07951 0.08349 0.09125 0.11902 0.12762 Eigenvalues --- 0.14159 0.15675 0.15812 0.15953 0.15971 Eigenvalues --- 0.16003 0.16005 0.16020 0.16073 0.16125 Eigenvalues --- 0.16169 0.16700 0.19873 0.21366 0.22080 Eigenvalues --- 0.23003 0.23094 0.23151 0.23649 0.23905 Eigenvalues --- 0.23962 0.24204 0.24607 0.24908 0.24960 Eigenvalues --- 0.25350 0.25787 0.25857 0.26185 0.26806 Eigenvalues --- 0.28727 0.29568 0.32960 0.34005 0.34773 Eigenvalues --- 0.34877 0.35395 0.35536 0.35768 0.35852 Eigenvalues --- 0.35881 0.35922 0.35949 0.36117 0.36343 Eigenvalues --- 0.36445 0.36558 0.36931 0.38251 0.40998 Eigenvalues --- 0.41087 0.41424 0.41920 0.42779 0.42989 Eigenvalues --- 0.43729 0.44832 0.45785 0.46250 0.46356 Eigenvalues --- 0.46895 0.47251 0.47516 0.47706 0.50245 Eigenvalues --- 0.50424 0.52172 0.52334 0.52608 0.53298 Eigenvalues --- 0.53836 0.54998 0.56070 0.57757 0.57901 Eigenvalues --- 0.60935 0.66984 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.06113655D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92101158D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.271918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148502 9.934289 1.583058 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216654 5.374966 12.012069 39 1 0 0.571533 6.221787 14.214448 40 1 0 0.611003 10.235972 12.695431 41 1 0 1.258762 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715572 3.436121 5.578505 12.897952 17 C 4.757154 4.279741 4.388882 6.619448 13.694264 18 C 5.457020 4.463551 4.867878 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852459 8.139242 7.309607 8.353236 39 H 13.576361 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719733 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222206 7.786731 6.640634 24 C 6.543793 7.632541 7.996977 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427993 7.404188 26 C 8.959508 9.998512 10.339325 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007962 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058751 12.060405 12.372111 11.771785 10.783481 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171232 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664545 13.857842 12.840708 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607212 9.789513 8.447903 35 H 11.195322 12.224247 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752968 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853692 11.463654 39 H 2.665394 14.558644 11.651420 11.032379 13.185338 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425850 10.337542 8.855292 43 H 3.371978 6.051332 7.701040 9.821661 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757692984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405776666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1217 918. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2673 236. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000256 -0.000000526 2 9 -0.000001812 0.000002720 0.000000666 3 9 0.000000919 0.000000022 0.000000372 4 8 -0.000001576 0.000000078 -0.000000586 5 1 -0.000001700 0.000000656 -0.000000339 6 7 -0.000002489 -0.000000358 -0.000001132 7 7 -0.000000926 -0.000000572 -0.000000662 8 7 -0.000001272 -0.000000692 -0.000000846 9 7 0.000000652 -0.000000299 0.000000121 10 7 0.000003686 -0.000000758 0.000001071 11 6 -0.000001664 -0.000000365 -0.000000835 12 6 -0.000002137 -0.000000591 -0.000001179 13 6 -0.000000661 -0.000000887 -0.000000732 14 6 -0.000000703 -0.000000029 -0.000000333 15 6 -0.000000560 0.000000683 0.000000157 16 6 -0.000001250 0.000001401 0.000000229 17 6 -0.000001123 0.000002047 0.000000591 18 6 -0.000000301 0.000002079 0.000000931 19 6 0.000000396 0.000001466 0.000000841 20 6 0.000000196 0.000000659 0.000000445 21 6 -0.000000004 -0.000000141 -0.000000038 22 6 -0.000000088 -0.000000197 -0.000000145 23 6 -0.000000498 -0.000000360 -0.000000388 24 6 0.000000417 -0.000000369 -0.000000052 25 6 0.000001105 -0.000000469 0.000000213 26 6 0.000000897 -0.000000595 0.000000053 27 6 0.000001551 -0.000000685 0.000000275 28 6 0.000002443 -0.000000608 0.000000672 29 6 0.000002681 -0.000000474 0.000000800 30 6 0.000002006 -0.000000392 0.000000587 31 6 0.000003147 -0.000000698 0.000000880 32 1 -0.000001654 -0.000000214 -0.000000755 33 1 -0.000002567 -0.000000640 -0.000001340 34 1 -0.000001917 0.000001431 -0.000000037 35 1 -0.000000203 0.000002651 0.000001263 36 1 0.000000700 -0.000000204 0.000000174 37 1 -0.000000842 -0.000000410 -0.000000552 38 1 0.000000210 -0.000000634 -0.000000235 39 1 0.000001392 -0.000000774 0.000000156 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002166 -0.000000302 0.000000705 42 1 -0.000000000 -0.000001100 -0.000000548 43 1 -0.000000880 -0.000001381 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 98 DE= 1.82D-11 DEPred=-5.27D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00078 0.00333 0.00519 0.00616 0.00957 Eigenvalues --- 0.01178 0.01317 0.01481 0.01628 0.01705 Eigenvalues --- 0.01851 0.01875 0.01945 0.02062 0.02119 Eigenvalues --- 0.02140 0.02154 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02292 Eigenvalues --- 0.02301 0.02445 0.02481 0.02505 0.02506 Eigenvalues --- 0.02731 0.03623 0.04706 0.05284 0.05520 Eigenvalues --- 0.05691 0.06429 0.06518 0.07270 0.07446 Eigenvalues --- 0.07952 0.08348 0.09130 0.11924 0.12764 Eigenvalues --- 0.14201 0.15675 0.15796 0.15954 0.15973 Eigenvalues --- 0.16003 0.16005 0.16020 0.16073 0.16128 Eigenvalues --- 0.16169 0.16706 0.19868 0.21409 0.22084 Eigenvalues --- 0.23004 0.23090 0.23169 0.23645 0.23897 Eigenvalues --- 0.23966 0.24196 0.24608 0.24907 0.24960 Eigenvalues --- 0.25343 0.25798 0.25856 0.26186 0.26810 Eigenvalues --- 0.28749 0.29578 0.32960 0.34009 0.34773 Eigenvalues --- 0.34878 0.35385 0.35539 0.35767 0.35853 Eigenvalues --- 0.35881 0.35923 0.35949 0.36115 0.36343 Eigenvalues --- 0.36444 0.36556 0.36925 0.38246 0.40992 Eigenvalues --- 0.41093 0.41433 0.41923 0.42783 0.42989 Eigenvalues --- 0.43722 0.44823 0.45785 0.46243 0.46359 Eigenvalues --- 0.46895 0.47255 0.47515 0.47703 0.50259 Eigenvalues --- 0.50412 0.52169 0.52346 0.52610 0.53302 Eigenvalues --- 0.53865 0.55007 0.56067 0.57766 0.57904 Eigenvalues --- 0.60946 0.66969 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.28264331D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.84413936D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85622 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83856 D26 0.00799 -0.00000 0.00000 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0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00007 -0.00007 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-7.683919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343868 7.762158 2 9 0 -0.194152 7.364193 1.411665 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755054 5.899291 5.089555 5 1 0 1.811874 5.708080 5.018064 6 7 0 4.878219 6.224152 1.533828 7 7 0 4.822143 8.232183 2.564834 8 7 0 4.703252 7.230549 3.464202 9 7 0 1.900228 7.716738 8.766761 10 7 0 -0.130832 9.169714 15.926172 11 6 0 4.928094 7.576325 1.427604 12 6 0 4.727052 6.045469 2.830634 13 6 0 4.437074 7.514205 4.849664 14 6 0 2.941350 7.292353 5.172519 15 6 0 2.057299 8.057095 4.145945 16 6 0 1.276685 7.346054 3.235631 17 6 0 0.554561 8.056620 2.294467 18 6 0 0.537540 9.448256 2.270524 19 6 0 1.343634 10.155470 3.146269 20 6 0 2.095162 9.442858 4.036699 21 6 0 2.586665 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660196 6.848034 9.749152 25 6 0 1.278864 7.323873 11.084070 26 6 0 1.083575 6.438354 12.146916 27 6 0 0.720928 6.909008 13.395058 28 6 0 0.549523 8.281514 13.593650 29 6 0 0.744474 9.176060 12.536873 30 6 0 1.106546 8.695398 11.293644 31 6 0 0.174132 8.771633 14.881313 32 1 0 5.052618 8.090706 0.489242 33 1 0 4.634934 5.108490 3.351423 34 1 0 1.258522 6.267424 3.203589 35 1 0 -0.148539 9.934257 1.583079 36 1 0 2.594666 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216521 5.374956 12.012037 39 1 0 0.571390 6.221780 14.214411 40 1 0 0.611125 10.235986 12.695456 41 1 0 1.258895 9.376382 10.469799 42 1 0 4.715255 8.544916 5.033071 43 1 0 5.022926 6.850474 5.482020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092546 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631539 8 N 5.303904 5.311811 3.618115 2.865222 3.618351 9 N 2.598239 7.655596 4.713874 4.189951 4.253850 10 N 9.320866 14.626511 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672851 4.576509 5.108089 12 C 5.570432 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623908 2.777721 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389701 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415278 6.560758 4.408102 4.360436 24 C 2.557224 8.556793 6.030003 4.879617 4.868849 25 C 3.983334 9.784008 7.036721 6.335833 6.300104 26 C 4.663309 10.850593 8.384965 7.272604 7.203072 27 C 6.038812 12.026897 9.400581 8.610376 8.532667 28 C 6.743294 12.239088 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547986 10.504361 10.525685 10.457114 32 H 8.269677 5.376549 5.225222 5.589632 6.057191 33 H 5.027586 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186385 7.624838 5.178450 5.086391 38 H 4.369988 10.877267 8.762903 7.110750 7.027167 39 H 6.720497 12.876392 10.421470 9.388045 9.293841 40 H 7.134600 11.671315 8.200163 9.014049 8.993668 41 H 4.954033 9.392020 5.925732 6.578425 6.594212 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905060 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506644 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635996 12.033270 16 C 4.138339 3.715571 3.436123 5.578495 12.897933 17 C 4.757155 4.279740 4.388884 6.619436 13.694237 18 C 5.457019 4.463549 4.867879 6.859750 13.674832 19 C 5.527072 4.017104 4.465790 6.152003 12.902390 20 C 4.936581 3.326943 3.467592 5.038946 12.099141 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454954 7.935408 6.808968 2.298151 7.752034 24 C 8.845137 7.970458 6.993361 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273103 10.440834 9.440294 3.704947 4.818495 27 C 12.587330 11.656093 10.704400 4.843996 3.498975 28 C 12.977275 11.827616 10.998350 5.044029 2.586975 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498018 8.739692 2.823622 4.818340 31 C 14.379620 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047434 34 H 3.986500 4.119185 3.586320 5.784564 13.123175 35 H 6.247848 5.344958 5.864174 7.792312 14.363466 36 H 6.181465 4.673310 4.143844 2.546030 9.701624 37 H 9.188241 8.839660 7.657895 3.329748 7.685709 38 H 11.132028 10.507803 9.416263 4.059952 5.615692 39 H 13.392011 12.562773 11.561007 5.803240 3.480454 40 H 12.604953 11.152462 10.535378 4.841801 3.482092 41 H 10.143354 8.746108 8.096084 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938785 43 H 4.000180 3.234101 2.078037 4.614237 11.875201 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738581 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424345 22 C 6.771619 5.504610 3.565838 2.556293 3.607199 23 C 8.789349 7.190234 5.611649 4.708012 5.824299 24 C 8.969823 7.610230 5.670963 4.773294 5.745907 25 C 10.326081 9.035680 6.991304 6.140951 7.020054 26 C 11.444603 10.011113 8.102672 7.267933 8.220949 27 C 12.702972 11.331451 9.338081 8.525689 9.415417 28 C 12.949203 11.759854 9.599954 8.809922 9.569895 29 C 11.978217 10.948635 8.688512 7.912542 8.566403 30 C 10.639328 9.578764 7.349320 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495577 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128220 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917820 6.518612 5.651501 6.784371 38 H 11.430312 9.852491 8.139284 7.309614 8.353214 39 H 13.576380 12.119859 10.213342 9.408435 10.341679 40 H 12.356152 11.481115 9.143436 8.407705 8.940532 41 H 9.922929 9.026624 6.719706 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676676 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627401 8.222191 7.786720 6.640628 24 C 6.543779 7.632524 7.996961 7.391712 6.289230 25 C 7.848470 8.849782 9.096216 8.427978 7.404179 26 C 8.959475 9.998469 10.339283 9.741469 8.707810 27 C 10.183998 11.160995 11.412128 10.768702 9.792231 28 C 10.425565 11.301422 11.383084 10.643782 9.750540 29 C 9.494486 10.305149 10.272041 9.460532 8.610952 30 C 8.171979 9.038689 9.072334 8.280564 7.362018 31 C 11.784303 12.612877 12.634156 11.874089 11.033882 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143741 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491294 9.164406 8.798780 7.666208 38 H 8.995229 10.102509 10.580636 10.073297 8.995880 39 H 11.058709 12.060348 12.372054 11.771748 10.783461 40 H 9.913776 10.627013 10.454909 9.577579 8.820742 41 H 7.513703 8.311072 8.231259 7.365341 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669687 7.266774 8.715788 34 H 3.878634 4.599906 6.240401 6.583528 7.951005 35 H 6.010247 7.079616 9.171213 8.915214 9.955923 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526466 5.232360 5.432897 6.754633 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840697 11.518343 33 H 9.578172 10.928674 11.474401 10.772803 9.401824 34 H 8.946671 10.225785 10.607196 9.789515 8.447907 35 H 11.195271 12.224195 12.143832 11.016258 9.869401 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260356 9.410295 9.523981 8.513077 7.227738 43 H 7.753010 9.007040 9.373246 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894020 4.154534 0.000000 34 H 11.992340 5.008712 3.572834 0.000000 35 H 13.352859 5.625584 7.021160 4.248710 0.000000 36 H 8.610167 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292057 6.988251 10.098540 38 H 4.566917 12.444507 9.314655 8.853645 11.463585 39 H 2.665394 14.558659 11.651451 11.032336 13.185270 40 H 2.667071 13.165133 11.392682 10.308450 11.142398 41 H 4.583000 10.754386 8.960124 7.903381 9.014759 42 H 10.847169 4.578920 3.826672 4.525812 6.122843 43 H 10.749342 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020154 8.425898 10.337581 8.855266 43 H 3.371978 6.051347 7.701104 9.821714 9.108201 41 42 43 41 H 0.000000 42 H 6.495827 0.000000 43 H 6.739886 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760424295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408507959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000064 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2591 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2646 587. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000198 -0.000000601 2 9 -0.000001801 0.000002726 0.000000651 3 9 0.000000830 -0.000000061 0.000000296 4 8 -0.000001538 0.000000091 -0.000000556 5 1 -0.000001736 0.000000671 -0.000000342 6 7 -0.000002390 -0.000000349 -0.000001196 7 7 -0.000000952 -0.000000565 -0.000000639 8 7 -0.000001230 -0.000000747 -0.000000892 9 7 0.000000611 -0.000000248 0.000000107 10 7 0.000003714 -0.000000763 0.000001061 11 6 -0.000001697 -0.000000373 -0.000000859 12 6 -0.000002239 -0.000000536 -0.000001062 13 6 -0.000000688 -0.000000857 -0.000000666 14 6 -0.000000750 -0.000000123 -0.000000245 15 6 -0.000000546 0.000000776 0.000000129 16 6 -0.000001287 0.000001405 0.000000184 17 6 -0.000001114 0.000002124 0.000000627 18 6 -0.000000279 0.000002046 0.000000935 19 6 0.000000386 0.000001275 0.000000871 20 6 0.000000336 0.000000816 0.000000502 21 6 0.000000057 -0.000000198 -0.000000158 22 6 -0.000000046 -0.000000258 -0.000000129 23 6 -0.000000516 -0.000000383 -0.000000379 24 6 0.000000408 -0.000000360 0.000000024 25 6 0.000001127 -0.000000431 0.000000189 26 6 0.000000896 -0.000000584 0.000000058 27 6 0.000001588 -0.000000644 0.000000274 28 6 0.000002468 -0.000000637 0.000000610 29 6 0.000002638 -0.000000494 0.000000823 30 6 0.000001999 -0.000000435 0.000000570 31 6 0.000003097 -0.000000670 0.000000934 32 1 -0.000001641 -0.000000219 -0.000000771 33 1 -0.000002588 -0.000000655 -0.000001340 34 1 -0.000001938 0.000001413 -0.000000049 35 1 -0.000000216 0.000002667 0.000001254 36 1 0.000000699 -0.000000165 0.000000193 37 1 -0.000000847 -0.000000434 -0.000000534 38 1 0.000000236 -0.000000652 -0.000000243 39 1 0.000001410 -0.000000777 0.000000173 40 1 0.000003343 -0.000000436 0.000001102 41 1 0.000002145 -0.000000295 0.000000688 42 1 0.000000013 -0.000001073 -0.000000551 43 1 -0.000000872 -0.000001390 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001151 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 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 99 DE= -4.55D-12 DEPred=-7.68D-12 R= 5.92D-01 Trust test= 5.92D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00102 0.00334 0.00521 0.00607 0.00958 Eigenvalues --- 0.01174 0.01322 0.01486 0.01630 0.01716 Eigenvalues --- 0.01850 0.01881 0.01942 0.02061 0.02119 Eigenvalues --- 0.02137 0.02155 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02253 0.02254 0.02260 0.02296 Eigenvalues --- 0.02306 0.02447 0.02482 0.02499 0.02506 Eigenvalues --- 0.02732 0.03623 0.04705 0.05301 0.05517 Eigenvalues --- 0.05706 0.06421 0.06508 0.07276 0.07449 Eigenvalues --- 0.07952 0.08349 0.09123 0.11907 0.12762 Eigenvalues --- 0.14154 0.15678 0.15816 0.15952 0.15970 Eigenvalues --- 0.16003 0.16005 0.16021 0.16073 0.16125 Eigenvalues --- 0.16170 0.16706 0.19880 0.21347 0.22079 Eigenvalues --- 0.23003 0.23094 0.23153 0.23651 0.23912 Eigenvalues --- 0.23966 0.24209 0.24607 0.24910 0.24960 Eigenvalues --- 0.25357 0.25794 0.25858 0.26185 0.26816 Eigenvalues --- 0.28724 0.29590 0.32958 0.34015 0.34774 Eigenvalues --- 0.34877 0.35397 0.35536 0.35769 0.35853 Eigenvalues --- 0.35881 0.35923 0.35949 0.36119 0.36344 Eigenvalues --- 0.36447 0.36559 0.36945 0.38265 0.41001 Eigenvalues --- 0.41109 0.41432 0.41974 0.42783 0.42990 Eigenvalues --- 0.43724 0.44821 0.45798 0.46252 0.46360 Eigenvalues --- 0.46897 0.47254 0.47514 0.47713 0.50259 Eigenvalues --- 0.50436 0.52201 0.52343 0.52609 0.53297 Eigenvalues --- 0.53842 0.54993 0.56082 0.57776 0.57907 Eigenvalues --- 0.60947 0.67007 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.60767906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02361619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94732 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86931 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.324537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194136 7.364227 1.411639 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928112 7.576307 1.427616 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437063 7.514190 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448282 2.270507 19 6 0 1.343661 10.155487 3.146260 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744401 9.176051 12.536859 30 6 0 1.106467 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052651 8.090686 0.489255 33 1 0 4.634904 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203573 35 1 0 -0.148500 9.934291 1.583056 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216665 5.374967 12.012072 39 1 0 0.571544 6.221787 14.214451 40 1 0 0.610993 10.235971 12.695429 41 1 0 1.258752 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038811 12.026954 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310796 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877348 8.762894 7.110750 7.027195 39 H 6.720496 12.876468 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954031 9.391981 5.925744 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897953 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586316 5.784574 13.123194 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657886 3.329748 7.685704 38 H 11.132001 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096109 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444588 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917810 6.518603 5.651500 6.784379 38 H 11.430286 9.852456 8.139239 7.309607 8.353238 39 H 13.576360 12.119831 10.213306 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741500 8.707827 27 C 10.184032 11.161041 11.412173 10.768734 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750552 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995277 10.102573 10.580697 10.073337 8.995900 39 H 11.058754 12.060409 12.372114 11.771788 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231230 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669673 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171233 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225819 10.607213 9.789513 8.447902 35 H 11.195325 12.224251 12.143865 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513090 7.227754 43 H 7.752965 9.006999 9.373228 8.572314 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444485 9.314616 8.853695 11.463659 39 H 2.665394 14.558643 11.651418 11.032382 13.185343 40 H 2.667071 13.165153 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903355 9.014725 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855295 43 H 3.371978 6.051332 7.701035 9.821658 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757504942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405588625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000069 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000248 -0.000000518 2 9 -0.000001815 0.000002717 0.000000663 3 9 0.000000923 0.000000024 0.000000372 4 8 -0.000001571 0.000000082 -0.000000582 5 1 -0.000001703 0.000000655 -0.000000339 6 7 -0.000002489 -0.000000353 -0.000001134 7 7 -0.000000929 -0.000000572 -0.000000662 8 7 -0.000001265 -0.000000691 -0.000000851 9 7 0.000000655 -0.000000301 0.000000128 10 7 0.000003687 -0.000000760 0.000001065 11 6 -0.000001664 -0.000000370 -0.000000834 12 6 -0.000002139 -0.000000590 -0.000001176 13 6 -0.000000660 -0.000000887 -0.000000733 14 6 -0.000000713 -0.000000028 -0.000000335 15 6 -0.000000553 0.000000672 0.000000167 16 6 -0.000001245 0.000001397 0.000000233 17 6 -0.000001123 0.000002049 0.000000591 18 6 -0.000000306 0.000002067 0.000000925 19 6 0.000000390 0.000001501 0.000000833 20 6 0.000000197 0.000000644 0.000000455 21 6 -0.000000006 -0.000000137 -0.000000043 22 6 -0.000000092 -0.000000208 -0.000000148 23 6 -0.000000492 -0.000000361 -0.000000394 24 6 0.000000410 -0.000000367 -0.000000053 25 6 0.000001106 -0.000000468 0.000000212 26 6 0.000000894 -0.000000593 0.000000048 27 6 0.000001549 -0.000000689 0.000000272 28 6 0.000002446 -0.000000611 0.000000668 29 6 0.000002685 -0.000000471 0.000000797 30 6 0.000002013 -0.000000396 0.000000585 31 6 0.000003142 -0.000000693 0.000000896 32 1 -0.000001655 -0.000000215 -0.000000755 33 1 -0.000002566 -0.000000642 -0.000001340 34 1 -0.000001919 0.000001433 -0.000000040 35 1 -0.000000204 0.000002652 0.000001264 36 1 0.000000702 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000408 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000235 39 1 0.000001388 -0.000000774 0.000000157 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002169 -0.000000302 0.000000707 42 1 -0.000000001 -0.000001100 -0.000000548 43 1 -0.000000878 -0.000001383 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 100 DE= 1.46D-11 DEPred=-1.32D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 0 Eigenvalues --- 0.00073 0.00331 0.00518 0.00617 0.00959 Eigenvalues --- 0.01179 0.01316 0.01479 0.01628 0.01703 Eigenvalues --- 0.01851 0.01877 0.01945 0.02062 0.02119 Eigenvalues --- 0.02140 0.02154 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02292 Eigenvalues --- 0.02300 0.02446 0.02481 0.02506 0.02506 Eigenvalues --- 0.02732 0.03624 0.04707 0.05288 0.05523 Eigenvalues --- 0.05705 0.06430 0.06520 0.07277 0.07448 Eigenvalues --- 0.07953 0.08348 0.09131 0.11938 0.12765 Eigenvalues --- 0.14227 0.15672 0.15796 0.15954 0.15974 Eigenvalues --- 0.16003 0.16005 0.16020 0.16073 0.16130 Eigenvalues --- 0.16170 0.16709 0.19866 0.21413 0.22084 Eigenvalues --- 0.23004 0.23088 0.23176 0.23646 0.23898 Eigenvalues --- 0.23970 0.24197 0.24609 0.24908 0.24960 Eigenvalues --- 0.25345 0.25808 0.25856 0.26187 0.26820 Eigenvalues --- 0.28758 0.29600 0.32957 0.34022 0.34774 Eigenvalues --- 0.34880 0.35384 0.35540 0.35768 0.35854 Eigenvalues --- 0.35882 0.35924 0.35949 0.36115 0.36345 Eigenvalues --- 0.36446 0.36557 0.36934 0.38253 0.40993 Eigenvalues --- 0.41115 0.41437 0.41959 0.42787 0.42990 Eigenvalues --- 0.43716 0.44811 0.45799 0.46242 0.46365 Eigenvalues --- 0.46897 0.47258 0.47513 0.47709 0.50277 Eigenvalues --- 0.50420 0.52196 0.52357 0.52613 0.53299 Eigenvalues --- 0.53874 0.55006 0.56076 0.57784 0.57912 Eigenvalues --- 0.60963 0.66984 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.53468701D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53325 0.46675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 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3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-8.691437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364212 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083618 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744436 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090695 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934276 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216599 5.374962 12.012056 39 1 0 0.571475 6.221784 14.214433 40 1 0 0.611054 10.235978 12.695442 41 1 0 1.258818 9.376375 10.469783 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189950 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126661 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877314 8.762898 7.110750 7.027183 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392002 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391999 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102655 7.267931 8.220959 27 C 12.702965 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139259 7.309610 8.353228 39 H 13.576368 12.119842 10.213322 9.408432 10.341692 40 H 12.356162 11.481120 9.143446 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102545 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372089 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878635 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305211 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260338 9.410278 9.523974 8.513083 7.227745 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308444 11.142393 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855280 43 H 3.371978 6.051337 7.701065 9.821682 9.108213 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758565778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406649454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3201 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2673 236. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000249 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000858 -0.000000030 0.000000320 4 8 -0.000001577 0.000000071 -0.000000583 5 1 -0.000001699 0.000000665 -0.000000338 6 7 -0.000002460 -0.000000367 -0.000001143 7 7 -0.000000930 -0.000000561 -0.000000663 8 7 -0.000001267 -0.000000715 -0.000000853 9 7 0.000000643 -0.000000281 0.000000114 10 7 0.000003690 -0.000000753 0.000001088 11 6 -0.000001674 -0.000000356 -0.000000841 12 6 -0.000002165 -0.000000585 -0.000001152 13 6 -0.000000669 -0.000000877 -0.000000703 14 6 -0.000000707 -0.000000077 -0.000000300 15 6 -0.000000567 0.000000768 0.000000129 16 6 -0.000001268 0.000001403 0.000000208 17 6 -0.000001123 0.000002045 0.000000601 18 6 -0.000000289 0.000002092 0.000000936 19 6 0.000000427 0.000001351 0.000000887 20 6 0.000000258 0.000000750 0.000000472 21 6 0.000000016 -0.000000152 -0.000000066 22 6 -0.000000071 -0.000000201 -0.000000151 23 6 -0.000000512 -0.000000356 -0.000000368 24 6 0.000000415 -0.000000374 -0.000000013 25 6 0.000001111 -0.000000463 0.000000205 26 6 0.000000903 -0.000000589 0.000000061 27 6 0.000001566 -0.000000650 0.000000281 28 6 0.000002447 -0.000000604 0.000000663 29 6 0.000002658 -0.000000495 0.000000825 30 6 0.000001990 -0.000000399 0.000000596 31 6 0.000003149 -0.000000713 0.000000834 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000639 -0.000001341 34 1 -0.000001921 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001252 36 1 0.000000698 -0.000000193 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000238 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000444 0.000001095 41 1 0.000002155 -0.000000299 0.000000694 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000881 -0.000001380 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 101 DE= -4.68D-11 DEPred=-8.69D-12 R= 5.39D+00 Trust test= 5.39D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 1 Eigenvalues --- 0.00094 0.00333 0.00522 0.00606 0.00955 Eigenvalues --- 0.01172 0.01320 0.01484 0.01628 0.01704 Eigenvalues --- 0.01850 0.01875 0.01942 0.02062 0.02119 Eigenvalues --- 0.02137 0.02155 0.02180 0.02191 0.02216 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02295 Eigenvalues --- 0.02306 0.02446 0.02482 0.02497 0.02506 Eigenvalues --- 0.02733 0.03623 0.04710 0.05291 0.05514 Eigenvalues --- 0.05684 0.06419 0.06502 0.07265 0.07444 Eigenvalues --- 0.07955 0.08351 0.09126 0.11898 0.12761 Eigenvalues --- 0.14145 0.15675 0.15802 0.15953 0.15970 Eigenvalues --- 0.16003 0.16005 0.16020 0.16072 0.16127 Eigenvalues --- 0.16170 0.16708 0.19879 0.21347 0.22079 Eigenvalues --- 0.23003 0.23094 0.23154 0.23648 0.23899 Eigenvalues --- 0.23969 0.24204 0.24608 0.24906 0.24959 Eigenvalues --- 0.25355 0.25798 0.25857 0.26185 0.26822 Eigenvalues --- 0.28714 0.29596 0.32959 0.34088 0.34777 Eigenvalues --- 0.34876 0.35389 0.35537 0.35767 0.35854 Eigenvalues --- 0.35882 0.35923 0.35949 0.36114 0.36344 Eigenvalues --- 0.36448 0.36567 0.36944 0.38247 0.40993 Eigenvalues --- 0.41104 0.41419 0.41923 0.42791 0.42990 Eigenvalues --- 0.43715 0.44812 0.45792 0.46243 0.46358 Eigenvalues --- 0.46901 0.47256 0.47510 0.47712 0.50249 Eigenvalues --- 0.50429 0.52157 0.52348 0.52619 0.53285 Eigenvalues --- 0.53816 0.54989 0.56071 0.57774 0.57900 Eigenvalues --- 0.60972 0.67083 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.51674580D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41960025D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06408 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.691345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364224 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755029 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294450 18 6 0 0.537566 9.448280 2.270509 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536860 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258514 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594658 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571531 6.221787 14.214447 40 1 0 0.611003 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219810 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626541 11.545925 11.681450 11.607926 11 C 7.236777 5.126661 4.672857 4.576510 5.108092 12 C 5.570424 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026949 9.400578 8.610376 8.532682 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055708 6.859703 7.001892 6.986010 31 C 8.165362 13.548015 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679626 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178451 5.086396 38 H 4.369987 10.877341 8.762894 7.110750 7.027193 39 H 6.720496 12.876461 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457019 4.463551 4.867878 6.859762 13.674859 19 C 5.527073 4.017108 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771619 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949201 11.759846 9.599945 8.809922 9.569905 29 C 11.978225 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143456 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412169 10.768731 9.792246 28 C 10.425581 11.301444 11.383108 10.643799 9.750550 29 C 9.494486 10.305148 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784321 12.612901 12.634182 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102567 10.580692 10.073333 8.995898 39 H 11.058750 12.060403 12.372109 11.771784 10.783481 40 H 9.913764 10.626997 10.454896 9.577573 8.820741 41 H 7.513681 8.311042 8.231232 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578149 10.928651 11.474390 10.772803 9.401826 34 H 8.946703 10.225816 10.607211 9.789513 8.447902 35 H 11.195320 12.224246 12.143861 11.016260 9.869397 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227753 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352891 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314620 8.853691 11.463652 39 H 2.665394 14.558644 11.651421 11.032378 13.185336 40 H 2.667071 13.165151 11.392690 10.308437 11.142382 41 H 4.583000 10.754406 8.960136 7.903357 9.014727 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425851 10.337543 8.855293 43 H 3.371978 6.051334 7.701041 9.821663 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757803757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405887438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000026 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000248 -0.000000530 2 9 -0.000001810 0.000002721 0.000000666 3 9 0.000000912 0.000000016 0.000000369 4 8 -0.000001571 0.000000083 -0.000000579 5 1 -0.000001707 0.000000655 -0.000000340 6 7 -0.000002478 -0.000000357 -0.000001141 7 7 -0.000000930 -0.000000574 -0.000000660 8 7 -0.000001267 -0.000000699 -0.000000850 9 7 0.000000640 -0.000000289 0.000000115 10 7 0.000003691 -0.000000759 0.000001069 11 6 -0.000001667 -0.000000366 -0.000000837 12 6 -0.000002148 -0.000000581 -0.000001166 13 6 -0.000000669 -0.000000884 -0.000000723 14 6 -0.000000706 -0.000000032 -0.000000329 15 6 -0.000000561 0.000000679 0.000000153 16 6 -0.000001251 0.000001404 0.000000228 17 6 -0.000001120 0.000002066 0.000000595 18 6 -0.000000299 0.000002074 0.000000934 19 6 0.000000383 0.000001443 0.000000833 20 6 0.000000215 0.000000675 0.000000449 21 6 0.000000005 -0.000000152 -0.000000055 22 6 -0.000000081 -0.000000209 -0.000000139 23 6 -0.000000499 -0.000000365 -0.000000393 24 6 0.000000422 -0.000000370 -0.000000042 25 6 0.000001108 -0.000000462 0.000000209 26 6 0.000000895 -0.000000597 0.000000054 27 6 0.000001556 -0.000000682 0.000000277 28 6 0.000002444 -0.000000611 0.000000672 29 6 0.000002676 -0.000000475 0.000000800 30 6 0.000002007 -0.000000395 0.000000581 31 6 0.000003140 -0.000000695 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001340 34 1 -0.000001919 0.000001430 -0.000000038 35 1 -0.000000201 0.000002650 0.000001265 36 1 0.000000699 -0.000000196 0.000000177 37 1 -0.000000841 -0.000000414 -0.000000552 38 1 0.000000212 -0.000000636 -0.000000234 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001383 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 102 DE= -1.96D-11 DEPred=-1.69D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 -1 Eigenvalues --- 0.00084 0.00334 0.00517 0.00615 0.00958 Eigenvalues --- 0.01178 0.01315 0.01482 0.01625 0.01697 Eigenvalues --- 0.01851 0.01874 0.01943 0.02061 0.02119 Eigenvalues --- 0.02140 0.02155 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02291 Eigenvalues --- 0.02300 0.02447 0.02480 0.02506 0.02506 Eigenvalues --- 0.02730 0.03649 0.04702 0.05281 0.05519 Eigenvalues --- 0.05686 0.06415 0.06524 0.07263 0.07439 Eigenvalues --- 0.07952 0.08355 0.09134 0.11851 0.12764 Eigenvalues --- 0.14166 0.15698 0.15788 0.15959 0.15980 Eigenvalues --- 0.16003 0.16005 0.16021 0.16075 0.16131 Eigenvalues --- 0.16173 0.16706 0.19906 0.21394 0.22089 Eigenvalues --- 0.23013 0.23123 0.23190 0.23677 0.23933 Eigenvalues --- 0.23980 0.24201 0.24616 0.24912 0.24961 Eigenvalues --- 0.25346 0.25801 0.25854 0.26199 0.26827 Eigenvalues --- 0.28730 0.29592 0.33006 0.34061 0.34774 Eigenvalues --- 0.34894 0.35372 0.35526 0.35774 0.35858 Eigenvalues --- 0.35884 0.35924 0.35948 0.36111 0.36344 Eigenvalues --- 0.36447 0.36558 0.36933 0.38127 0.40903 Eigenvalues --- 0.41105 0.41434 0.41927 0.42799 0.42989 Eigenvalues --- 0.43684 0.44819 0.45762 0.46245 0.46358 Eigenvalues --- 0.46858 0.47267 0.47513 0.47719 0.50173 Eigenvalues --- 0.50352 0.52177 0.52355 0.52614 0.53286 Eigenvalues --- 0.53897 0.55002 0.55895 0.57555 0.57825 Eigenvalues --- 0.60973 0.67051 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.66552766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39254012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 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0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08796 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.986828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194147 7.364203 1.411657 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755046 5.899291 5.089554 5 1 0 1.811865 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533831 7 7 0 4.822147 8.232178 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130824 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554566 8.056627 2.294461 18 6 0 0.537548 9.448263 2.270518 19 6 0 1.343641 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083597 6.438356 12.146922 27 6 0 0.720952 6.909009 13.395064 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744454 9.176057 12.536869 30 6 0 1.106524 8.695395 11.293639 31 6 0 0.174138 8.771631 14.881316 32 1 0 5.052628 8.090700 0.489246 33 1 0 4.634926 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148527 9.934267 1.583072 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216560 5.374959 12.012047 39 1 0 0.571433 6.221782 14.214422 40 1 0 0.611089 10.235982 12.695449 41 1 0 1.258856 9.376378 10.469791 42 1 0 4.715254 8.544911 5.033074 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626522 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556799 6.030003 4.879617 4.868850 25 C 3.983334 9.784015 7.036721 6.335833 6.300105 26 C 4.663309 10.850610 8.384964 7.272604 7.203077 27 C 6.038812 12.026914 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259246 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001893 6.986016 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225224 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624838 5.178450 5.086393 38 H 4.369988 10.877291 8.762900 7.110750 7.027175 39 H 6.720497 12.876414 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883999 6.213771 2.329984 3.293162 4.059247 43 H 3.905056 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204862 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388883 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859754 13.674842 19 C 5.527072 4.017105 4.465790 6.152006 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354489 2.431122 5.370319 26 C 11.273098 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986499 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363478 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132020 10.507794 9.416252 4.059951 5.615692 39 H 13.392005 12.562766 11.560998 5.803240 3.480454 40 H 12.604956 11.152467 10.535383 4.841801 3.482092 41 H 10.143359 8.746115 8.096090 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789347 7.190231 5.611646 4.708012 5.824302 24 C 8.969822 7.610227 5.670960 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444599 10.011107 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338074 8.525688 9.415423 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430304 9.852481 8.139271 7.309612 8.353221 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922934 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627406 8.222196 7.786724 6.640630 24 C 6.543784 7.632530 7.996966 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998483 10.339297 9.741478 8.707815 27 C 10.184008 11.161008 11.412141 10.768711 9.792236 28 C 10.425571 11.301430 11.383093 10.643788 9.750543 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784310 12.612886 12.634165 11.874096 11.033886 32 H 4.728090 4.846909 5.040025 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286100 8.491300 9.164411 8.798783 7.666210 38 H 8.995243 10.102527 10.580654 10.073309 8.995886 39 H 11.058722 12.060366 12.372072 11.771760 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878635 4.599908 6.240405 6.583532 7.951010 35 H 6.010248 7.079620 9.171219 8.915221 9.955931 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518347 33 H 9.578165 10.928667 11.474397 10.772803 9.401824 34 H 8.946681 10.225795 10.607202 9.789515 8.447907 35 H 11.195287 12.224212 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523978 8.513080 7.227742 43 H 7.752997 9.007028 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352870 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292052 6.988256 10.098547 38 H 4.566917 12.444501 9.314644 8.853659 11.463607 39 H 2.665394 14.558655 11.651442 11.032349 13.185291 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903374 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749337 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425883 10.337569 8.855274 43 H 3.371978 6.051342 7.701084 9.821698 9.108207 41 42 43 41 H 0.000000 42 H 6.495838 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759512886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407596555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2124 386. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000213 -0.000000587 2 9 -0.000001803 0.000002724 0.000000654 3 9 0.000000849 -0.000000043 0.000000312 4 8 -0.000001551 0.000000083 -0.000000567 5 1 -0.000001724 0.000000667 -0.000000340 6 7 -0.000002413 -0.000000351 -0.000001180 7 7 -0.000000946 -0.000000568 -0.000000645 8 7 -0.000001241 -0.000000734 -0.000000880 9 7 0.000000627 -0.000000256 0.000000107 10 7 0.000003706 -0.000000761 0.000001066 11 6 -0.000001690 -0.000000368 -0.000000856 12 6 -0.000002215 -0.000000550 -0.000001089 13 6 -0.000000681 -0.000000866 -0.000000683 14 6 -0.000000733 -0.000000101 -0.000000264 15 6 -0.000000550 0.000000758 0.000000135 16 6 -0.000001281 0.000001403 0.000000191 17 6 -0.000001117 0.000002098 0.000000619 18 6 -0.000000282 0.000002062 0.000000935 19 6 0.000000393 0.000001310 0.000000868 20 6 0.000000301 0.000000787 0.000000489 21 6 0.000000042 -0.000000179 -0.000000132 22 6 -0.000000059 -0.000000246 -0.000000129 23 6 -0.000000511 -0.000000375 -0.000000378 24 6 0.000000407 -0.000000367 0.000000009 25 6 0.000001121 -0.000000440 0.000000197 26 6 0.000000898 -0.000000587 0.000000059 27 6 0.000001579 -0.000000651 0.000000275 28 6 0.000002462 -0.000000628 0.000000626 29 6 0.000002649 -0.000000491 0.000000819 30 6 0.000001999 -0.000000421 0.000000578 31 6 0.000003111 -0.000000680 0.000000914 32 1 -0.000001645 -0.000000217 -0.000000767 33 1 -0.000002583 -0.000000650 -0.000001340 34 1 -0.000001933 0.000001417 -0.000000045 35 1 -0.000000215 0.000002663 0.000001256 36 1 0.000000699 -0.000000174 0.000000188 37 1 -0.000000847 -0.000000429 -0.000000536 38 1 0.000000230 -0.000000649 -0.000000243 39 1 0.000001405 -0.000000777 0.000000168 40 1 0.000003346 -0.000000437 0.000001100 41 1 0.000002150 -0.000000297 0.000000692 42 1 0.000000010 -0.000001079 -0.000000550 43 1 -0.000000875 -0.000001387 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001151 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 0.000000018 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 103 DE= 5.05D-11 DEPred=-3.99D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00099 0.00336 0.00521 0.00612 0.00956 Eigenvalues --- 0.01177 0.01318 0.01489 0.01628 0.01706 Eigenvalues --- 0.01850 0.01875 0.01943 0.02061 0.02119 Eigenvalues --- 0.02140 0.02157 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02295 Eigenvalues --- 0.02304 0.02449 0.02481 0.02502 0.02506 Eigenvalues --- 0.02730 0.03663 0.04708 0.05293 0.05518 Eigenvalues --- 0.05692 0.06407 0.06521 0.07263 0.07432 Eigenvalues --- 0.07958 0.08358 0.09132 0.11838 0.12764 Eigenvalues --- 0.14132 0.15702 0.15798 0.15958 0.15980 Eigenvalues --- 0.16003 0.16005 0.16021 0.16077 0.16128 Eigenvalues --- 0.16172 0.16709 0.19956 0.21356 0.22086 Eigenvalues --- 0.23013 0.23129 0.23195 0.23684 0.23950 Eigenvalues --- 0.23986 0.24216 0.24621 0.24916 0.24959 Eigenvalues --- 0.25358 0.25795 0.25856 0.26204 0.26835 Eigenvalues --- 0.28717 0.29591 0.33036 0.34074 0.34776 Eigenvalues --- 0.34893 0.35374 0.35521 0.35778 0.35862 Eigenvalues --- 0.35885 0.35924 0.35948 0.36112 0.36345 Eigenvalues --- 0.36449 0.36560 0.36944 0.38077 0.40920 Eigenvalues --- 0.41127 0.41425 0.41933 0.42801 0.42990 Eigenvalues --- 0.43735 0.44831 0.45734 0.46261 0.46356 Eigenvalues --- 0.46828 0.47272 0.47520 0.47734 0.50131 Eigenvalues --- 0.50354 0.52218 0.52329 0.52633 0.53277 Eigenvalues --- 0.53848 0.54988 0.55785 0.57393 0.57824 Eigenvalues --- 0.60980 0.67112 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.20039923D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92541881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-5.359203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148502 9.934289 1.583058 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216655 5.374966 12.012069 39 1 0 0.571533 6.221787 14.214448 40 1 0 0.611002 10.235972 12.695431 41 1 0 1.258762 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138338 3.715572 3.436121 5.578505 12.897952 17 C 4.757154 4.279741 4.388882 6.619448 13.694264 18 C 5.457020 4.463551 4.867878 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507773 9.416227 4.059949 5.615693 39 H 13.391991 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852459 8.139242 7.309607 8.353236 39 H 13.576361 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222206 7.786731 6.640634 24 C 6.543793 7.632541 7.996977 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427993 7.404188 26 C 8.959508 9.998512 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040029 5.007962 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995274 10.102569 10.580693 10.073334 8.995898 39 H 11.058751 12.060405 12.372111 11.771786 10.783482 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664545 13.857842 12.840708 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607212 9.789513 8.447903 35 H 11.195322 12.224247 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752967 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314618 8.853692 11.463654 39 H 2.665394 14.558644 11.651420 11.032379 13.185338 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425850 10.337542 8.855292 43 H 3.371978 6.051332 7.701039 9.821661 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757678022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405761704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3194 998. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000255 -0.000000525 2 9 -0.000001813 0.000002720 0.000000666 3 9 0.000000918 0.000000022 0.000000372 4 8 -0.000001577 0.000000078 -0.000000586 5 1 -0.000001699 0.000000656 -0.000000339 6 7 -0.000002489 -0.000000358 -0.000001132 7 7 -0.000000926 -0.000000573 -0.000000662 8 7 -0.000001272 -0.000000693 -0.000000846 9 7 0.000000652 -0.000000299 0.000000120 10 7 0.000003686 -0.000000758 0.000001071 11 6 -0.000001664 -0.000000365 -0.000000836 12 6 -0.000002137 -0.000000591 -0.000001179 13 6 -0.000000661 -0.000000888 -0.000000731 14 6 -0.000000703 -0.000000029 -0.000000332 15 6 -0.000000560 0.000000683 0.000000156 16 6 -0.000001249 0.000001401 0.000000229 17 6 -0.000001122 0.000002047 0.000000591 18 6 -0.000000301 0.000002080 0.000000932 19 6 0.000000396 0.000001465 0.000000841 20 6 0.000000196 0.000000660 0.000000445 21 6 -0.000000004 -0.000000141 -0.000000039 22 6 -0.000000088 -0.000000197 -0.000000144 23 6 -0.000000498 -0.000000359 -0.000000388 24 6 0.000000417 -0.000000370 -0.000000052 25 6 0.000001105 -0.000000468 0.000000213 26 6 0.000000897 -0.000000596 0.000000053 27 6 0.000001551 -0.000000685 0.000000276 28 6 0.000002443 -0.000000608 0.000000672 29 6 0.000002681 -0.000000473 0.000000800 30 6 0.000002006 -0.000000392 0.000000587 31 6 0.000003147 -0.000000698 0.000000879 32 1 -0.000001654 -0.000000214 -0.000000755 33 1 -0.000002567 -0.000000640 -0.000001340 34 1 -0.000001917 0.000001432 -0.000000037 35 1 -0.000000203 0.000002650 0.000001263 36 1 0.000000700 -0.000000203 0.000000174 37 1 -0.000000842 -0.000000410 -0.000000552 38 1 0.000000210 -0.000000634 -0.000000235 39 1 0.000001392 -0.000000774 0.000000155 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002166 -0.000000302 0.000000705 42 1 -0.000000000 -0.000001100 -0.000000548 43 1 -0.000000880 -0.000001381 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 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 0.000000015 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 104 DE= -1.55D-11 DEPred=-5.36D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00333 0.00519 0.00619 0.00958 Eigenvalues --- 0.01179 0.01316 0.01487 0.01629 0.01700 Eigenvalues --- 0.01851 0.01873 0.01946 0.02062 0.02119 Eigenvalues --- 0.02142 0.02156 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02253 0.02255 0.02260 0.02293 Eigenvalues --- 0.02301 0.02450 0.02480 0.02506 0.02508 Eigenvalues --- 0.02728 0.03677 0.04716 0.05281 0.05521 Eigenvalues --- 0.05692 0.06414 0.06531 0.07255 0.07431 Eigenvalues --- 0.07957 0.08358 0.09137 0.11856 0.12766 Eigenvalues --- 0.14169 0.15710 0.15787 0.15959 0.15983 Eigenvalues --- 0.16003 0.16005 0.16021 0.16078 0.16132 Eigenvalues --- 0.16173 0.16713 0.19974 0.21405 0.22092 Eigenvalues --- 0.23014 0.23140 0.23218 0.23686 0.23948 Eigenvalues --- 0.23998 0.24210 0.24625 0.24918 0.24961 Eigenvalues --- 0.25349 0.25804 0.25854 0.26213 0.26836 Eigenvalues --- 0.28728 0.29605 0.33061 0.34045 0.34773 Eigenvalues --- 0.34898 0.35364 0.35522 0.35780 0.35864 Eigenvalues --- 0.35888 0.35926 0.35948 0.36109 0.36346 Eigenvalues --- 0.36450 0.36554 0.36938 0.38049 0.40905 Eigenvalues --- 0.41147 0.41435 0.41950 0.42805 0.42990 Eigenvalues --- 0.43745 0.44835 0.45704 0.46256 0.46353 Eigenvalues --- 0.46796 0.47274 0.47519 0.47740 0.50109 Eigenvalues --- 0.50341 0.52268 0.52328 0.52634 0.53280 Eigenvalues --- 0.53894 0.54994 0.55629 0.57288 0.57823 Eigenvalues --- 0.60979 0.67036 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.35897931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83364904D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94732 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86931 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00001 -0.00001 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13294 D78 -0.00117 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00007 -0.00007 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05468 D81 0.06408 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.806286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343868 7.762158 2 9 0 -0.194152 7.364193 1.411666 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755054 5.899291 5.089555 5 1 0 1.811874 5.708080 5.018064 6 7 0 4.878219 6.224152 1.533828 7 7 0 4.822143 8.232184 2.564834 8 7 0 4.703252 7.230549 3.464202 9 7 0 1.900228 7.716738 8.766761 10 7 0 -0.130833 9.169714 15.926172 11 6 0 4.928094 7.576325 1.427604 12 6 0 4.727052 6.045469 2.830634 13 6 0 4.437074 7.514205 4.849664 14 6 0 2.941350 7.292353 5.172519 15 6 0 2.057299 8.057095 4.145945 16 6 0 1.276685 7.346054 3.235632 17 6 0 0.554561 8.056620 2.294467 18 6 0 0.537540 9.448256 2.270524 19 6 0 1.343634 10.155470 3.146269 20 6 0 2.095162 9.442857 4.036699 21 6 0 2.586665 7.821012 6.499981 22 6 0 2.230714 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660196 6.848034 9.749152 25 6 0 1.278864 7.323873 11.084070 26 6 0 1.083575 6.438354 12.146916 27 6 0 0.720927 6.909008 13.395058 28 6 0 0.549523 8.281514 13.593650 29 6 0 0.744475 9.176060 12.536873 30 6 0 1.106546 8.695398 11.293644 31 6 0 0.174132 8.771633 14.881313 32 1 0 5.052618 8.090706 0.489242 33 1 0 4.634934 5.108490 3.351423 34 1 0 1.258522 6.267424 3.203589 35 1 0 -0.148539 9.934257 1.583079 36 1 0 2.594667 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216520 5.374956 12.012037 39 1 0 0.571389 6.221780 14.214411 40 1 0 0.611126 10.235986 12.695456 41 1 0 1.258896 9.376382 10.469799 42 1 0 4.715255 8.544916 5.033071 43 1 0 5.022926 6.850474 5.482020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092546 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936661 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631539 8 N 5.303904 5.311811 3.618115 2.865222 3.618351 9 N 2.598238 7.655596 4.713874 4.189951 4.253850 10 N 9.320866 14.626511 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672850 4.576509 5.108089 12 C 5.570432 5.288738 4.851540 3.002144 3.660184 13 C 4.248352 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041208 2.343191 3.623908 2.777721 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062612 2.369879 3.618764 5.045737 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389701 2.694598 22 C 1.766739 6.670954 4.151623 2.852400 2.983514 23 C 1.677479 8.415278 6.560758 4.408102 4.360436 24 C 2.557224 8.556793 6.030003 4.879617 4.868849 25 C 3.983334 9.784007 7.036721 6.335833 6.300104 26 C 4.663309 10.850592 8.384965 7.272604 7.203072 27 C 6.038812 12.026897 9.400581 8.610376 8.532667 28 C 6.743294 12.239088 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547986 10.504361 10.525685 10.457114 32 H 8.269677 5.376549 5.225221 5.589632 6.057191 33 H 5.027586 5.671942 5.465581 2.679630 3.332697 34 H 4.752282 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186385 7.624838 5.178450 5.086391 38 H 4.369988 10.877267 8.762903 7.110750 7.027167 39 H 6.720497 12.876391 10.421470 9.388045 9.293841 40 H 7.134600 11.671315 8.200163 9.014049 8.993668 41 H 4.954033 9.392020 5.925732 6.578425 6.594212 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905060 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506644 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783929 14.312689 13 C 3.585194 2.425741 1.439032 4.671217 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635996 12.033270 16 C 4.138339 3.715571 3.436124 5.578495 12.897933 17 C 4.757155 4.279740 4.388884 6.619436 13.694237 18 C 5.457019 4.463549 4.867879 6.859750 13.674832 19 C 5.527072 4.017104 4.465790 6.152003 12.902390 20 C 4.936581 3.326943 3.467592 5.038946 12.099141 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454954 7.935408 6.808968 2.298151 7.752034 24 C 8.845137 7.970458 6.993361 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273103 10.440834 9.440294 3.704947 4.818495 27 C 12.587330 11.656094 10.704400 4.843996 3.498975 28 C 12.977275 11.827616 10.998350 5.044029 2.586976 29 C 12.118936 10.814798 10.088126 4.204655 3.500507 30 C 10.751120 9.498018 8.739692 2.823622 4.818340 31 C 14.379620 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047434 34 H 3.986500 4.119185 3.586320 5.784564 13.123175 35 H 6.247847 5.344958 5.864174 7.792312 14.363466 36 H 6.181465 4.673310 4.143844 2.546030 9.701624 37 H 9.188241 8.839660 7.657895 3.329748 7.685709 38 H 11.132028 10.507803 9.416263 4.059952 5.615692 39 H 13.392012 12.562774 11.561007 5.803240 3.480454 40 H 12.604953 11.152461 10.535378 4.841801 3.482092 41 H 10.143354 8.746108 8.096084 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938785 43 H 4.000180 3.234101 2.078037 4.614237 11.875201 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059534 4.341405 2.786072 19 C 4.738581 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424345 22 C 6.771619 5.504610 3.565838 2.556293 3.607199 23 C 8.789349 7.190234 5.611649 4.708012 5.824299 24 C 8.969823 7.610230 5.670963 4.773295 5.745907 25 C 10.326081 9.035681 6.991304 6.140951 7.020054 26 C 11.444603 10.011113 8.102672 7.267933 8.220949 27 C 12.702972 11.331451 9.338082 8.525689 9.415417 28 C 12.949203 11.759854 9.599954 8.809922 9.569895 29 C 11.978217 10.948635 8.688512 7.912542 8.566403 30 C 10.639327 9.578764 7.349320 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495577 3.790411 2.785512 2.174627 35 H 5.599662 6.360067 6.128220 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917820 6.518612 5.651501 6.784371 38 H 11.430312 9.852492 8.139284 7.309614 8.353214 39 H 13.576380 12.119859 10.213343 9.408435 10.341679 40 H 12.356152 11.481115 9.143436 8.407705 8.940532 41 H 9.922929 9.026624 6.719705 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676676 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429800 7.627400 8.222191 7.786720 6.640628 24 C 6.543779 7.632524 7.996961 7.391712 6.289230 25 C 7.848470 8.849782 9.096216 8.427978 7.404179 26 C 8.959475 9.998469 10.339283 9.741469 8.707810 27 C 10.183998 11.160994 11.412127 10.768702 9.792231 28 C 10.425565 11.301422 11.383084 10.643781 9.750540 29 C 9.494486 10.305149 10.272041 9.460532 8.610952 30 C 8.171979 9.038689 9.072334 8.280564 7.362018 31 C 11.784303 12.612877 12.634156 11.874089 11.033882 32 H 4.728090 4.846908 5.040024 5.007955 4.812413 33 H 4.037070 5.143741 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491293 9.164405 8.798779 7.666207 38 H 8.995229 10.102508 10.580636 10.073297 8.995880 39 H 11.058708 12.060347 12.372054 11.771747 10.783461 40 H 9.913776 10.627013 10.454910 9.577579 8.820742 41 H 7.513703 8.311072 8.231260 7.365341 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669687 7.266775 8.715788 34 H 3.878634 4.599906 6.240401 6.583528 7.951005 35 H 6.010247 7.079616 9.171213 8.915214 9.955923 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902700 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526466 5.232361 5.432897 6.754633 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840697 11.518343 33 H 9.578172 10.928674 11.474401 10.772803 9.401824 34 H 8.946671 10.225784 10.607196 9.789515 8.447907 35 H 11.195270 12.224195 12.143832 11.016258 9.869401 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260356 9.410296 9.523981 8.513077 7.227738 43 H 7.753010 9.007040 9.373246 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894020 4.154534 0.000000 34 H 11.992340 5.008712 3.572834 0.000000 35 H 13.352859 5.625584 7.021160 4.248710 0.000000 36 H 8.610167 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292057 6.988251 10.098540 38 H 4.566917 12.444507 9.314655 8.853644 11.463585 39 H 2.665394 14.558659 11.651451 11.032336 13.185269 40 H 2.667071 13.165133 11.392682 10.308450 11.142398 41 H 4.583000 10.754386 8.960124 7.903381 9.014760 42 H 10.847169 4.578920 3.826672 4.525812 6.122843 43 H 10.749343 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020154 8.425898 10.337581 8.855266 43 H 3.371978 6.051347 7.701104 9.821715 9.108201 41 42 43 41 H 0.000000 42 H 6.495827 0.000000 43 H 6.739886 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760437702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408521365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000065 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000198 -0.000000601 2 9 -0.000001801 0.000002725 0.000000650 3 9 0.000000828 -0.000000064 0.000000295 4 8 -0.000001541 0.000000090 -0.000000556 5 1 -0.000001735 0.000000670 -0.000000342 6 7 -0.000002388 -0.000000350 -0.000001197 7 7 -0.000000952 -0.000000564 -0.000000639 8 7 -0.000001229 -0.000000747 -0.000000893 9 7 0.000000611 -0.000000246 0.000000104 10 7 0.000003714 -0.000000763 0.000001062 11 6 -0.000001698 -0.000000372 -0.000000858 12 6 -0.000002240 -0.000000537 -0.000001061 13 6 -0.000000689 -0.000000856 -0.000000665 14 6 -0.000000748 -0.000000125 -0.000000242 15 6 -0.000000549 0.000000777 0.000000127 16 6 -0.000001287 0.000001405 0.000000183 17 6 -0.000001113 0.000002121 0.000000628 18 6 -0.000000280 0.000002050 0.000000934 19 6 0.000000387 0.000001271 0.000000871 20 6 0.000000339 0.000000820 0.000000505 21 6 0.000000057 -0.000000197 -0.000000162 22 6 -0.000000047 -0.000000258 -0.000000127 23 6 -0.000000516 -0.000000383 -0.000000378 24 6 0.000000409 -0.000000361 0.000000025 25 6 0.000001127 -0.000000430 0.000000189 26 6 0.000000896 -0.000000585 0.000000059 27 6 0.000001588 -0.000000646 0.000000275 28 6 0.000002468 -0.000000637 0.000000610 29 6 0.000002638 -0.000000492 0.000000822 30 6 0.000001998 -0.000000433 0.000000571 31 6 0.000003097 -0.000000670 0.000000932 32 1 -0.000001641 -0.000000219 -0.000000770 33 1 -0.000002588 -0.000000654 -0.000001341 34 1 -0.000001938 0.000001413 -0.000000049 35 1 -0.000000216 0.000002667 0.000001255 36 1 0.000000699 -0.000000164 0.000000193 37 1 -0.000000847 -0.000000434 -0.000000534 38 1 0.000000235 -0.000000651 -0.000000243 39 1 0.000001410 -0.000000777 0.000000173 40 1 0.000003343 -0.000000437 0.000001101 41 1 0.000002145 -0.000000295 0.000000689 42 1 0.000000013 -0.000001073 -0.000000550 43 1 -0.000000873 -0.000001390 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000028 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 105 DE= 2.09D-11 DEPred=-7.81D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00102 0.00335 0.00523 0.00611 0.00954 Eigenvalues --- 0.01177 0.01322 0.01493 0.01630 0.01711 Eigenvalues --- 0.01850 0.01880 0.01944 0.02062 0.02119 Eigenvalues --- 0.02140 0.02157 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02253 0.02254 0.02260 0.02296 Eigenvalues --- 0.02307 0.02452 0.02482 0.02502 0.02507 Eigenvalues --- 0.02727 0.03693 0.04717 0.05301 0.05521 Eigenvalues --- 0.05704 0.06415 0.06520 0.07272 0.07428 Eigenvalues --- 0.07959 0.08357 0.09130 0.11830 0.12763 Eigenvalues --- 0.14129 0.15710 0.15808 0.15959 0.15983 Eigenvalues --- 0.16003 0.16006 0.16021 0.16080 0.16130 Eigenvalues --- 0.16173 0.16719 0.20042 0.21339 0.22085 Eigenvalues --- 0.23013 0.23128 0.23223 0.23688 0.23960 Eigenvalues --- 0.24006 0.24231 0.24628 0.24920 0.24963 Eigenvalues --- 0.25364 0.25798 0.25858 0.26211 0.26837 Eigenvalues --- 0.28694 0.29626 0.33075 0.34053 0.34776 Eigenvalues --- 0.34895 0.35386 0.35521 0.35782 0.35866 Eigenvalues --- 0.35890 0.35927 0.35948 0.36113 0.36346 Eigenvalues --- 0.36453 0.36554 0.36958 0.38097 0.40917 Eigenvalues --- 0.41170 0.41440 0.41993 0.42808 0.42990 Eigenvalues --- 0.43754 0.44846 0.45681 0.46271 0.46348 Eigenvalues --- 0.46771 0.47277 0.47518 0.47756 0.50092 Eigenvalues --- 0.50333 0.52306 0.52351 0.52633 0.53266 Eigenvalues --- 0.53840 0.54985 0.55516 0.57210 0.57834 Eigenvalues --- 0.60977 0.67077 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.65366008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02435631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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1.01771 D45 0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.349077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194135 7.364227 1.411638 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878220 6.224134 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926185 11 6 0 4.928112 7.576306 1.427616 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437063 7.514190 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448282 2.270507 19 6 0 1.343661 10.155487 3.146260 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593657 29 6 0 0.744401 9.176051 12.536859 30 6 0 1.106466 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052651 8.090686 0.489255 33 1 0 4.634904 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203572 35 1 0 -0.148500 9.934291 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216665 5.374967 12.012072 39 1 0 0.571544 6.221787 14.214451 40 1 0 0.610993 10.235971 12.695429 41 1 0 1.258752 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473523 4.011169 4.631543 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360442 24 C 2.557224 8.556814 6.030002 4.879616 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038811 12.026954 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310796 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877348 8.762894 7.110750 7.027195 39 H 6.720496 12.876468 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954031 9.391981 5.925744 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033283 16 C 4.138337 3.715572 3.436121 5.578506 12.897953 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986497 4.119184 3.586316 5.784574 13.123194 35 H 6.247847 5.344959 5.864172 7.792328 14.363503 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657886 3.329748 7.685704 38 H 11.132000 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096109 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444588 10.011091 8.102643 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917810 6.518603 5.651500 6.784379 38 H 11.430286 9.852456 8.139239 7.309607 8.353238 39 H 13.576359 12.119830 10.213306 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741500 8.707827 27 C 10.184032 11.161041 11.412174 10.768734 9.792248 28 C 10.425583 11.301447 11.383111 10.643802 9.750552 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784323 12.612904 12.634185 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995278 10.102573 10.580697 10.073337 8.995900 39 H 11.058754 12.060409 12.372114 11.771788 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231231 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669673 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064997 43 H 2.813101 3.526457 5.232343 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857843 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225819 10.607213 9.789513 8.447902 35 H 11.195325 12.224251 12.143865 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513090 7.227754 43 H 7.752965 9.006999 9.373228 8.572314 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444485 9.314616 8.853696 11.463659 39 H 2.665394 14.558643 11.651418 11.032382 13.185343 40 H 2.667071 13.165153 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903356 9.014725 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425846 10.337539 8.855295 43 H 3.371978 6.051332 7.701035 9.821658 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757463249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405546934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000070 0.000039 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000249 -0.000000519 2 9 -0.000001814 0.000002717 0.000000663 3 9 0.000000919 0.000000022 0.000000369 4 8 -0.000001573 0.000000081 -0.000000585 5 1 -0.000001701 0.000000655 -0.000000338 6 7 -0.000002489 -0.000000350 -0.000001134 7 7 -0.000000929 -0.000000577 -0.000000665 8 7 -0.000001264 -0.000000693 -0.000000846 9 7 0.000000656 -0.000000298 0.000000123 10 7 0.000003686 -0.000000760 0.000001066 11 6 -0.000001664 -0.000000366 -0.000000841 12 6 -0.000002140 -0.000000590 -0.000001172 13 6 -0.000000661 -0.000000888 -0.000000733 14 6 -0.000000710 -0.000000029 -0.000000329 15 6 -0.000000558 0.000000672 0.000000161 16 6 -0.000001244 0.000001397 0.000000233 17 6 -0.000001124 0.000002046 0.000000591 18 6 -0.000000305 0.000002077 0.000000927 19 6 0.000000389 0.000001489 0.000000833 20 6 0.000000203 0.000000652 0.000000458 21 6 -0.000000005 -0.000000136 -0.000000046 22 6 -0.000000094 -0.000000209 -0.000000143 23 6 -0.000000493 -0.000000357 -0.000000391 24 6 0.000000410 -0.000000373 -0.000000053 25 6 0.000001106 -0.000000467 0.000000212 26 6 0.000000894 -0.000000594 0.000000048 27 6 0.000001549 -0.000000691 0.000000273 28 6 0.000002445 -0.000000612 0.000000669 29 6 0.000002685 -0.000000469 0.000000797 30 6 0.000002013 -0.000000395 0.000000586 31 6 0.000003143 -0.000000692 0.000000893 32 1 -0.000001655 -0.000000214 -0.000000755 33 1 -0.000002565 -0.000000641 -0.000001340 34 1 -0.000001918 0.000001434 -0.000000039 35 1 -0.000000204 0.000002652 0.000001264 36 1 0.000000702 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000408 -0.000000555 38 1 0.000000206 -0.000000634 -0.000000235 39 1 0.000001389 -0.000000774 0.000000156 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002168 -0.000000302 0.000000708 42 1 -0.000000001 -0.000001101 -0.000000547 43 1 -0.000000879 -0.000001382 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 106 DE= -1.18D-11 DEPred=-1.35D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00073 0.00331 0.00520 0.00621 0.00957 Eigenvalues --- 0.01182 0.01316 0.01483 0.01633 0.01700 Eigenvalues --- 0.01851 0.01877 0.01945 0.02062 0.02119 Eigenvalues --- 0.02142 0.02157 0.02180 0.02191 0.02215 Eigenvalues --- 0.02226 0.02253 0.02255 0.02260 0.02294 Eigenvalues --- 0.02302 0.02450 0.02480 0.02506 0.02511 Eigenvalues --- 0.02726 0.03706 0.04720 0.05290 0.05528 Eigenvalues --- 0.05706 0.06426 0.06532 0.07263 0.07428 Eigenvalues --- 0.07956 0.08361 0.09139 0.11890 0.12768 Eigenvalues --- 0.14188 0.15715 0.15790 0.15959 0.15985 Eigenvalues --- 0.16003 0.16006 0.16021 0.16080 0.16135 Eigenvalues --- 0.16172 0.16719 0.20047 0.21410 0.22091 Eigenvalues --- 0.23013 0.23141 0.23234 0.23689 0.23953 Eigenvalues --- 0.24006 0.24223 0.24628 0.24922 0.24965 Eigenvalues --- 0.25348 0.25813 0.25859 0.26213 0.26836 Eigenvalues --- 0.28708 0.29654 0.33068 0.34073 0.34772 Eigenvalues --- 0.34900 0.35371 0.35524 0.35782 0.35868 Eigenvalues --- 0.35893 0.35929 0.35948 0.36109 0.36348 Eigenvalues --- 0.36453 0.36553 0.36946 0.38070 0.40914 Eigenvalues --- 0.41185 0.41443 0.41981 0.42814 0.42990 Eigenvalues --- 0.43760 0.44842 0.45651 0.46263 0.46345 Eigenvalues --- 0.46748 0.47281 0.47518 0.47756 0.50089 Eigenvalues --- 0.50327 0.52306 0.52350 0.52633 0.53267 Eigenvalues --- 0.53842 0.54990 0.55355 0.57165 0.57823 Eigenvalues --- 0.60982 0.67021 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.54650988D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53409 0.46591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R32 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 0.00000 2.77336 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 0.00000 -0.00000 2.04115 R40 2.64061 0.00000 -0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 0.00000 2.64224 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 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0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.799811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364211 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727044 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155480 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084070 26 6 0 1.083618 6.438357 12.146927 27 6 0 0.720976 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744436 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293635 31 6 0 0.174144 8.771630 14.881319 32 1 0 5.052638 8.090695 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934275 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216599 5.374962 12.012056 39 1 0 0.571475 6.221784 14.214433 40 1 0 0.611055 10.235978 12.695442 41 1 0 1.258818 9.376375 10.469783 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189950 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126661 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877313 8.762898 7.110750 7.027183 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392002 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391999 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102656 7.267931 8.220959 27 C 12.702965 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139259 7.309610 8.353228 39 H 13.576368 12.119842 10.213322 9.408432 10.341692 40 H 12.356162 11.481120 9.143446 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383101 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102545 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372089 11.771771 10.783474 40 H 9.913771 10.627007 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305211 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260338 9.410278 9.523974 8.513083 7.227745 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308444 11.142393 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855280 43 H 3.371978 6.051337 7.701065 9.821682 9.108212 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758562562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406646238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000249 -0.000000568 2 9 -0.000001809 0.000002723 0.000000663 3 9 0.000000858 -0.000000031 0.000000319 4 8 -0.000001577 0.000000071 -0.000000583 5 1 -0.000001698 0.000000665 -0.000000337 6 7 -0.000002460 -0.000000367 -0.000001143 7 7 -0.000000930 -0.000000560 -0.000000663 8 7 -0.000001267 -0.000000715 -0.000000854 9 7 0.000000643 -0.000000281 0.000000114 10 7 0.000003690 -0.000000752 0.000001089 11 6 -0.000001674 -0.000000356 -0.000000840 12 6 -0.000002165 -0.000000585 -0.000001152 13 6 -0.000000669 -0.000000877 -0.000000703 14 6 -0.000000707 -0.000000077 -0.000000300 15 6 -0.000000568 0.000000768 0.000000127 16 6 -0.000001268 0.000001404 0.000000208 17 6 -0.000001123 0.000002045 0.000000601 18 6 -0.000000289 0.000002092 0.000000936 19 6 0.000000427 0.000001351 0.000000888 20 6 0.000000258 0.000000750 0.000000473 21 6 0.000000016 -0.000000152 -0.000000067 22 6 -0.000000071 -0.000000201 -0.000000151 23 6 -0.000000512 -0.000000356 -0.000000367 24 6 0.000000415 -0.000000374 -0.000000013 25 6 0.000001111 -0.000000463 0.000000205 26 6 0.000000904 -0.000000589 0.000000061 27 6 0.000001566 -0.000000649 0.000000282 28 6 0.000002446 -0.000000604 0.000000663 29 6 0.000002657 -0.000000495 0.000000825 30 6 0.000001990 -0.000000399 0.000000595 31 6 0.000003150 -0.000000714 0.000000833 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000639 -0.000001341 34 1 -0.000001921 0.000001420 -0.000000038 35 1 -0.000000213 0.000002658 0.000001252 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000238 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000445 0.000001095 41 1 0.000002155 -0.000000299 0.000000694 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000881 -0.000001380 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 107 DE= 3.68D-11 DEPred=-8.80D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00094 0.00333 0.00523 0.00612 0.00948 Eigenvalues --- 0.01176 0.01321 0.01491 0.01627 0.01698 Eigenvalues --- 0.01850 0.01875 0.01944 0.02062 0.02119 Eigenvalues --- 0.02140 0.02158 0.02180 0.02191 0.02216 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02295 Eigenvalues --- 0.02306 0.02452 0.02481 0.02500 0.02507 Eigenvalues --- 0.02727 0.03712 0.04723 0.05292 0.05520 Eigenvalues --- 0.05683 0.06419 0.06510 0.07256 0.07413 Eigenvalues --- 0.07947 0.08371 0.09132 0.11836 0.12766 Eigenvalues --- 0.14099 0.15712 0.15800 0.15958 0.15984 Eigenvalues --- 0.16003 0.16006 0.16021 0.16080 0.16133 Eigenvalues --- 0.16173 0.16718 0.20094 0.21329 0.22083 Eigenvalues --- 0.23013 0.23119 0.23228 0.23695 0.23957 Eigenvalues --- 0.24006 0.24224 0.24631 0.24921 0.24966 Eigenvalues --- 0.25357 0.25799 0.25863 0.26214 0.26841 Eigenvalues --- 0.28670 0.29657 0.33082 0.34112 0.34773 Eigenvalues --- 0.34894 0.35380 0.35523 0.35782 0.35868 Eigenvalues --- 0.35893 0.35930 0.35948 0.36111 0.36347 Eigenvalues --- 0.36454 0.36562 0.36958 0.38086 0.40911 Eigenvalues --- 0.41175 0.41435 0.41977 0.42819 0.42991 Eigenvalues --- 0.43762 0.44859 0.45612 0.46266 0.46334 Eigenvalues --- 0.46729 0.47285 0.47516 0.47765 0.50076 Eigenvalues --- 0.50324 0.52280 0.52381 0.52635 0.53262 Eigenvalues --- 0.53836 0.54973 0.55243 0.57138 0.57828 Eigenvalues --- 0.60981 0.67076 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.55201271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.43484358D-04 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 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 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-3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.716231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364225 1.411641 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464211 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849671 14 6 0 2.941337 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294450 18 6 0 0.537566 9.448280 2.270509 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536860 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351430 34 1 0 1.258514 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583059 36 1 0 2.594657 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571531 6.221787 14.214447 40 1 0 0.611003 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033080 43 1 0 5.022907 6.850456 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439239 4.154102 4.669981 7 N 6.485006 5.219809 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236777 5.126661 4.672857 4.576510 5.108092 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816581 2.843695 2.389700 2.694597 22 C 1.766739 6.670963 4.151623 2.852400 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026949 9.400578 8.610376 8.532682 28 C 6.743293 12.239115 9.259248 9.102690 9.041949 29 C 6.300868 11.310795 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001892 6.986010 31 C 8.165362 13.548016 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225229 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178451 5.086397 38 H 4.369987 10.877341 8.762894 7.110750 7.027193 39 H 6.720496 12.876462 10.421465 9.388045 9.293862 40 H 7.134598 11.671294 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033281 16 C 4.138338 3.715572 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694262 18 C 5.457020 4.463551 4.867877 6.859762 13.674859 19 C 5.527074 4.017108 4.465790 6.152012 12.902411 20 C 4.936584 3.326947 3.467593 5.038951 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088133 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784573 13.123192 35 H 6.247847 5.344959 5.864172 7.792326 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991296 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949201 11.759846 9.599945 8.809922 9.569905 29 C 11.978225 10.948638 8.688520 7.912545 8.566405 30 C 10.639337 9.578769 7.349331 6.542419 7.238850 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356169 11.481126 9.143456 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959507 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161037 11.412169 10.768731 9.792247 28 C 10.425581 11.301445 11.383108 10.643800 9.750550 29 C 9.494486 10.305149 10.272043 9.460536 8.610956 30 C 8.171975 9.038684 9.072331 8.280564 7.362019 31 C 11.784321 12.612901 12.634182 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995273 10.102567 10.580692 10.073333 8.995898 39 H 11.058750 12.060403 12.372109 11.771785 10.783481 40 H 9.913764 10.626997 10.454896 9.577573 8.820741 41 H 7.513681 8.311042 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010250 7.079626 9.171231 8.915233 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474390 10.772803 9.401826 34 H 8.946703 10.225816 10.607212 9.789513 8.447902 35 H 11.195321 12.224246 12.143862 11.016260 9.869398 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513089 7.227753 43 H 7.752969 9.007003 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352891 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666333 7.292045 6.988264 10.098559 38 H 4.566918 12.444487 9.314619 8.853691 11.463652 39 H 2.665394 14.558644 11.651421 11.032378 13.185337 40 H 2.667071 13.165151 11.392690 10.308437 11.142382 41 H 4.583000 10.754406 8.960136 7.903357 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425851 10.337542 8.855293 43 H 3.371978 6.051334 7.701041 9.821663 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757790922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405874603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1757 1273. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000247 -0.000000530 2 9 -0.000001810 0.000002721 0.000000666 3 9 0.000000910 0.000000016 0.000000366 4 8 -0.000001571 0.000000083 -0.000000581 5 1 -0.000001707 0.000000655 -0.000000340 6 7 -0.000002479 -0.000000356 -0.000001142 7 7 -0.000000931 -0.000000576 -0.000000660 8 7 -0.000001267 -0.000000699 -0.000000848 9 7 0.000000640 -0.000000288 0.000000113 10 7 0.000003691 -0.000000759 0.000001070 11 6 -0.000001666 -0.000000365 -0.000000840 12 6 -0.000002149 -0.000000580 -0.000001164 13 6 -0.000000670 -0.000000884 -0.000000724 14 6 -0.000000705 -0.000000033 -0.000000325 15 6 -0.000000562 0.000000680 0.000000151 16 6 -0.000001251 0.000001404 0.000000228 17 6 -0.000001120 0.000002066 0.000000594 18 6 -0.000000298 0.000002077 0.000000935 19 6 0.000000382 0.000001438 0.000000833 20 6 0.000000217 0.000000679 0.000000450 21 6 0.000000006 -0.000000152 -0.000000056 22 6 -0.000000081 -0.000000210 -0.000000137 23 6 -0.000000499 -0.000000363 -0.000000392 24 6 0.000000421 -0.000000373 -0.000000041 25 6 0.000001108 -0.000000461 0.000000209 26 6 0.000000896 -0.000000598 0.000000053 27 6 0.000001555 -0.000000682 0.000000277 28 6 0.000002444 -0.000000611 0.000000672 29 6 0.000002676 -0.000000474 0.000000800 30 6 0.000002007 -0.000000396 0.000000581 31 6 0.000003140 -0.000000693 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001339 34 1 -0.000001919 0.000001430 -0.000000037 35 1 -0.000000201 0.000002650 0.000001266 36 1 0.000000699 -0.000000197 0.000000177 37 1 -0.000000841 -0.000000414 -0.000000552 38 1 0.000000212 -0.000000636 -0.000000235 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000435 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000880 -0.000001383 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 108 DE= -6.96D-11 DEPred=-1.72D-12 R= 4.05D+01 Trust test= 4.05D+01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00084 0.00334 0.00519 0.00617 0.00952 Eigenvalues --- 0.01183 0.01314 0.01488 0.01626 0.01690 Eigenvalues --- 0.01851 0.01872 0.01946 0.02062 0.02119 Eigenvalues --- 0.02142 0.02158 0.02180 0.02191 0.02214 Eigenvalues --- 0.02226 0.02253 0.02254 0.02260 0.02294 Eigenvalues --- 0.02301 0.02450 0.02480 0.02506 0.02508 Eigenvalues --- 0.02726 0.03716 0.04732 0.05278 0.05527 Eigenvalues --- 0.05690 0.06435 0.06526 0.07250 0.07421 Eigenvalues --- 0.07949 0.08369 0.09136 0.11854 0.12768 Eigenvalues --- 0.14140 0.15707 0.15789 0.15959 0.15985 Eigenvalues --- 0.16003 0.16005 0.16021 0.16079 0.16135 Eigenvalues --- 0.16173 0.16714 0.20053 0.21385 0.22089 Eigenvalues --- 0.23013 0.23124 0.23234 0.23693 0.23947 Eigenvalues --- 0.24007 0.24216 0.24633 0.24923 0.24967 Eigenvalues --- 0.25342 0.25809 0.25858 0.26214 0.26838 Eigenvalues --- 0.28692 0.29678 0.33079 0.34115 0.34771 Eigenvalues --- 0.34894 0.35371 0.35526 0.35782 0.35869 Eigenvalues --- 0.35894 0.35931 0.35947 0.36107 0.36348 Eigenvalues --- 0.36454 0.36562 0.36952 0.38081 0.40920 Eigenvalues --- 0.41182 0.41437 0.41970 0.42825 0.42991 Eigenvalues --- 0.43766 0.44850 0.45583 0.46259 0.46328 Eigenvalues --- 0.46713 0.47288 0.47516 0.47767 0.50073 Eigenvalues --- 0.50319 0.52258 0.52374 0.52640 0.53267 Eigenvalues --- 0.53845 0.54964 0.55161 0.57116 0.57822 Eigenvalues --- 0.60983 0.67052 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.66580588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38021102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 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0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 -0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08796 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.026306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194147 7.364202 1.411657 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755046 5.899291 5.089554 5 1 0 1.811865 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533831 7 7 0 4.822147 8.232179 2.564837 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130824 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554566 8.056627 2.294461 18 6 0 0.537548 9.448263 2.270519 19 6 0 1.343641 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083597 6.438356 12.146922 27 6 0 0.720952 6.909009 13.395064 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744455 9.176057 12.536869 30 6 0 1.106524 8.695395 11.293640 31 6 0 0.174138 8.771631 14.881316 32 1 0 5.052627 8.090700 0.489246 33 1 0 4.634926 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148527 9.934267 1.583072 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216560 5.374959 12.012047 39 1 0 0.571433 6.221782 14.214422 40 1 0 0.611089 10.235982 12.695449 41 1 0 1.258856 9.376378 10.469791 42 1 0 4.715254 8.544911 5.033074 43 1 0 5.022919 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626522 11.545922 11.681450 11.607923 11 C 7.236779 5.126661 4.672853 4.576509 5.108090 12 C 5.570429 5.288736 4.851541 3.002144 3.660184 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408102 4.360438 24 C 2.557224 8.556799 6.030003 4.879617 4.868850 25 C 3.983334 9.784015 7.036721 6.335833 6.300105 26 C 4.663309 10.850610 8.384964 7.272604 7.203077 27 C 6.038812 12.026914 9.400580 8.610376 8.532672 28 C 6.743294 12.239098 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001893 6.986016 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225224 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651526 37 H 2.408440 9.186393 7.624838 5.178450 5.086393 38 H 4.369988 10.877290 8.762900 7.110750 7.027175 39 H 6.720497 12.876414 10.421468 9.388045 9.293847 40 H 7.134599 11.671310 8.200166 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883999 6.213771 2.329985 3.293162 4.059247 43 H 3.905056 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388883 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859754 13.674841 19 C 5.527072 4.017105 4.465790 6.152006 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354489 2.431122 5.370319 26 C 11.273098 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986499 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363478 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685707 38 H 11.132020 10.507794 9.416252 4.059951 5.615692 39 H 13.392005 12.562766 11.560998 5.803240 3.480454 40 H 12.604956 11.152467 10.535383 4.841801 3.482092 41 H 10.143359 8.746115 8.096090 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679439 3.816287 2.384573 18 C 4.846814 5.426295 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789347 7.190231 5.611646 4.708012 5.824302 24 C 8.969822 7.610227 5.670960 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444599 10.011107 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338074 8.525688 9.415423 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688514 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842753 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430305 9.852481 8.139271 7.309612 8.353221 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922934 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627406 8.222196 7.786724 6.640630 24 C 6.543784 7.632530 7.996966 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998483 10.339296 9.741478 8.707815 27 C 10.184008 11.161008 11.412141 10.768711 9.792236 28 C 10.425570 11.301430 11.383093 10.643788 9.750543 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171978 9.038689 9.072335 8.280564 7.362018 31 C 11.784309 12.612886 12.634165 11.874096 11.033886 32 H 4.728090 4.846908 5.040025 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286099 8.491299 9.164411 8.798783 7.666210 38 H 8.995243 10.102527 10.580654 10.073309 8.995886 39 H 11.058722 12.060365 12.372072 11.771759 10.783468 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878635 4.599908 6.240405 6.583532 7.951009 35 H 6.010248 7.079620 9.171219 8.915220 9.955931 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518347 33 H 9.578165 10.928667 11.474397 10.772803 9.401824 34 H 8.946681 10.225795 10.607202 9.789515 8.447906 35 H 11.195287 12.224211 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523978 8.513080 7.227742 43 H 7.752997 9.007028 9.373241 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992345 5.008712 3.572831 0.000000 35 H 13.352870 5.625585 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292052 6.988255 10.098547 38 H 4.566917 12.444501 9.314644 8.853659 11.463606 39 H 2.665394 14.558655 11.651442 11.032349 13.185291 40 H 2.667071 13.165139 11.392684 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903375 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749337 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425884 10.337569 8.855273 43 H 3.371978 6.051342 7.701084 9.821698 9.108207 41 42 43 41 H 0.000000 42 H 6.495838 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759534426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407618094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3303 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000213 -0.000000586 2 9 -0.000001803 0.000002724 0.000000655 3 9 0.000000850 -0.000000046 0.000000312 4 8 -0.000001550 0.000000083 -0.000000568 5 1 -0.000001725 0.000000667 -0.000000340 6 7 -0.000002413 -0.000000351 -0.000001180 7 7 -0.000000946 -0.000000567 -0.000000644 8 7 -0.000001239 -0.000000734 -0.000000882 9 7 0.000000628 -0.000000256 0.000000106 10 7 0.000003706 -0.000000762 0.000001066 11 6 -0.000001689 -0.000000369 -0.000000855 12 6 -0.000002215 -0.000000550 -0.000001088 13 6 -0.000000681 -0.000000864 -0.000000683 14 6 -0.000000734 -0.000000102 -0.000000263 15 6 -0.000000551 0.000000759 0.000000135 16 6 -0.000001281 0.000001403 0.000000190 17 6 -0.000001116 0.000002098 0.000000620 18 6 -0.000000283 0.000002061 0.000000934 19 6 0.000000392 0.000001312 0.000000867 20 6 0.000000303 0.000000787 0.000000492 21 6 0.000000043 -0.000000178 -0.000000133 22 6 -0.000000059 -0.000000246 -0.000000129 23 6 -0.000000510 -0.000000375 -0.000000378 24 6 0.000000406 -0.000000367 0.000000009 25 6 0.000001121 -0.000000440 0.000000197 26 6 0.000000898 -0.000000588 0.000000059 27 6 0.000001579 -0.000000651 0.000000275 28 6 0.000002462 -0.000000629 0.000000625 29 6 0.000002649 -0.000000491 0.000000819 30 6 0.000001999 -0.000000421 0.000000578 31 6 0.000003112 -0.000000679 0.000000913 32 1 -0.000001645 -0.000000217 -0.000000767 33 1 -0.000002583 -0.000000650 -0.000001340 34 1 -0.000001933 0.000001417 -0.000000045 35 1 -0.000000215 0.000002663 0.000001256 36 1 0.000000699 -0.000000174 0.000000188 37 1 -0.000000847 -0.000000429 -0.000000536 38 1 0.000000230 -0.000000649 -0.000000243 39 1 0.000001405 -0.000000777 0.000000168 40 1 0.000003346 -0.000000437 0.000001100 41 1 0.000002149 -0.000000297 0.000000692 42 1 0.000000010 -0.000001079 -0.000000550 43 1 -0.000000875 -0.000001387 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003706 RMS 0.000001151 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 0.000000018 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 109 DE= 2.14D-11 DEPred=-4.03D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00099 0.00337 0.00520 0.00613 0.00949 Eigenvalues --- 0.01181 0.01322 0.01494 0.01625 0.01701 Eigenvalues --- 0.01851 0.01875 0.01944 0.02060 0.02119 Eigenvalues --- 0.02141 0.02158 0.02180 0.02192 0.02215 Eigenvalues --- 0.02227 0.02253 0.02255 0.02260 0.02296 Eigenvalues --- 0.02304 0.02453 0.02481 0.02504 0.02507 Eigenvalues --- 0.02727 0.03726 0.04744 0.05280 0.05525 Eigenvalues --- 0.05695 0.06423 0.06512 0.07274 0.07410 Eigenvalues --- 0.07944 0.08368 0.09130 0.11860 0.12768 Eigenvalues --- 0.14102 0.15704 0.15801 0.15958 0.15984 Eigenvalues --- 0.16003 0.16005 0.16021 0.16080 0.16134 Eigenvalues --- 0.16174 0.16708 0.20039 0.21327 0.22084 Eigenvalues --- 0.23013 0.23114 0.23231 0.23688 0.23949 Eigenvalues --- 0.24003 0.24213 0.24635 0.24925 0.24970 Eigenvalues --- 0.25342 0.25807 0.25858 0.26211 0.26853 Eigenvalues --- 0.28668 0.29687 0.33074 0.34180 0.34774 Eigenvalues --- 0.34891 0.35381 0.35526 0.35783 0.35869 Eigenvalues --- 0.35895 0.35932 0.35947 0.36109 0.36348 Eigenvalues --- 0.36455 0.36573 0.36967 0.38112 0.40918 Eigenvalues --- 0.41182 0.41437 0.41994 0.42831 0.42992 Eigenvalues --- 0.43775 0.44855 0.45557 0.46263 0.46321 Eigenvalues --- 0.46703 0.47287 0.47514 0.47774 0.50071 Eigenvalues --- 0.50317 0.52270 0.52408 0.52642 0.53268 Eigenvalues --- 0.53868 0.54953 0.55137 0.57108 0.57828 Eigenvalues --- 0.60981 0.67116 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.29944931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.93768862D-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 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-5.431942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148502 9.934289 1.583058 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216655 5.374966 12.012069 39 1 0 0.571534 6.221787 14.214448 40 1 0 0.611002 10.235972 12.695431 41 1 0 1.258762 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850647 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876464 10.421465 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138338 3.715572 3.436121 5.578505 12.897952 17 C 4.757155 4.279741 4.388882 6.619448 13.694264 18 C 5.457020 4.463551 4.867878 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326948 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507773 9.416227 4.059949 5.615693 39 H 13.391990 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846817 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852458 8.139242 7.309607 8.353236 39 H 13.576361 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222206 7.786731 6.640634 24 C 6.543793 7.632541 7.996977 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427993 7.404188 26 C 8.959508 9.998513 10.339325 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038685 9.072332 8.280564 7.362019 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728093 4.846911 5.040029 5.007962 4.812420 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995274 10.102569 10.580693 10.073334 8.995898 39 H 11.058751 12.060405 12.372111 11.771786 10.783481 40 H 9.913765 10.626998 10.454897 9.577573 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010250 7.079626 9.171232 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664545 13.857842 12.840708 11.518354 33 H 9.578147 10.928650 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607212 9.789513 8.447903 35 H 11.195322 12.224247 12.143863 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227753 43 H 7.752967 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352892 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314618 8.853692 11.463654 39 H 2.665394 14.558644 11.651420 11.032379 13.185338 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425850 10.337542 8.855293 43 H 3.371978 6.051332 7.701039 9.821661 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757622593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405706278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000046 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3144 3020. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 -0.000000256 -0.000000526 2 9 -0.000001812 0.000002720 0.000000667 3 9 0.000000919 0.000000021 0.000000370 4 8 -0.000001579 0.000000076 -0.000000585 5 1 -0.000001698 0.000000656 -0.000000339 6 7 -0.000002486 -0.000000357 -0.000001132 7 7 -0.000000924 -0.000000576 -0.000000663 8 7 -0.000001274 -0.000000691 -0.000000842 9 7 0.000000652 -0.000000299 0.000000117 10 7 0.000003685 -0.000000758 0.000001072 11 6 -0.000001667 -0.000000363 -0.000000839 12 6 -0.000002139 -0.000000591 -0.000001179 13 6 -0.000000662 -0.000000890 -0.000000732 14 6 -0.000000703 -0.000000024 -0.000000332 15 6 -0.000000562 0.000000682 0.000000153 16 6 -0.000001248 0.000001402 0.000000230 17 6 -0.000001123 0.000002045 0.000000589 18 6 -0.000000300 0.000002086 0.000000932 19 6 0.000000396 0.000001457 0.000000842 20 6 0.000000198 0.000000665 0.000000444 21 6 -0.000000003 -0.000000143 -0.000000039 22 6 -0.000000086 -0.000000196 -0.000000143 23 6 -0.000000496 -0.000000357 -0.000000385 24 6 0.000000416 -0.000000374 -0.000000050 25 6 0.000001105 -0.000000468 0.000000214 26 6 0.000000897 -0.000000596 0.000000052 27 6 0.000001551 -0.000000686 0.000000277 28 6 0.000002443 -0.000000608 0.000000673 29 6 0.000002681 -0.000000472 0.000000799 30 6 0.000002007 -0.000000393 0.000000587 31 6 0.000003148 -0.000000698 0.000000878 32 1 -0.000001654 -0.000000215 -0.000000755 33 1 -0.000002567 -0.000000639 -0.000001340 34 1 -0.000001916 0.000001432 -0.000000036 35 1 -0.000000203 0.000002650 0.000001264 36 1 0.000000699 -0.000000204 0.000000174 37 1 -0.000000842 -0.000000410 -0.000000552 38 1 0.000000210 -0.000000634 -0.000000234 39 1 0.000001392 -0.000000773 0.000000155 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002166 -0.000000303 0.000000705 42 1 -0.000000001 -0.000001099 -0.000000548 43 1 -0.000000880 -0.000001380 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001151 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 0.000000015 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 110 DE= -2.55D-11 DEPred=-5.43D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00078 0.00331 0.00518 0.00618 0.00952 Eigenvalues --- 0.01182 0.01318 0.01491 0.01628 0.01695 Eigenvalues --- 0.01852 0.01873 0.01949 0.02063 0.02119 Eigenvalues --- 0.02144 0.02158 0.02180 0.02191 0.02216 Eigenvalues --- 0.02226 0.02253 0.02255 0.02261 0.02295 Eigenvalues --- 0.02307 0.02453 0.02480 0.02507 0.02510 Eigenvalues --- 0.02727 0.03728 0.04747 0.05271 0.05531 Eigenvalues --- 0.05694 0.06431 0.06508 0.07271 0.07421 Eigenvalues --- 0.07954 0.08368 0.09137 0.11870 0.12771 Eigenvalues --- 0.14152 0.15710 0.15790 0.15959 0.15985 Eigenvalues --- 0.16003 0.16005 0.16021 0.16079 0.16136 Eigenvalues --- 0.16175 0.16712 0.20051 0.21385 0.22089 Eigenvalues --- 0.23013 0.23132 0.23238 0.23690 0.23943 Eigenvalues --- 0.24006 0.24210 0.24634 0.24926 0.24971 Eigenvalues --- 0.25339 0.25816 0.25859 0.26211 0.26859 Eigenvalues --- 0.28679 0.29700 0.33070 0.34179 0.34770 Eigenvalues --- 0.34894 0.35366 0.35524 0.35783 0.35869 Eigenvalues --- 0.35896 0.35935 0.35947 0.36110 0.36349 Eigenvalues --- 0.36455 0.36573 0.36963 0.38054 0.40939 Eigenvalues --- 0.41198 0.41447 0.41971 0.42835 0.42993 Eigenvalues --- 0.43780 0.44850 0.45535 0.46258 0.46316 Eigenvalues --- 0.46697 0.47290 0.47512 0.47777 0.50054 Eigenvalues --- 0.50308 0.52253 0.52412 0.52645 0.53272 Eigenvalues --- 0.53864 0.54933 0.55100 0.57099 0.57828 Eigenvalues --- 0.60981 0.67086 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.34938029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.78756530D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 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D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 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0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00007 -0.00007 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.928836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343869 7.762158 2 9 0 -0.194152 7.364192 1.411665 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755054 5.899291 5.089555 5 1 0 1.811874 5.708080 5.018064 6 7 0 4.878219 6.224153 1.533828 7 7 0 4.822143 8.232184 2.564834 8 7 0 4.703252 7.230549 3.464203 9 7 0 1.900228 7.716738 8.766762 10 7 0 -0.130832 9.169714 15.926172 11 6 0 4.928093 7.576325 1.427604 12 6 0 4.727052 6.045469 2.830634 13 6 0 4.437074 7.514205 4.849664 14 6 0 2.941350 7.292353 5.172519 15 6 0 2.057299 8.057095 4.145945 16 6 0 1.276685 7.346054 3.235631 17 6 0 0.554561 8.056619 2.294467 18 6 0 0.537540 9.448255 2.270524 19 6 0 1.343633 10.155470 3.146269 20 6 0 2.095161 9.442857 4.036699 21 6 0 2.586665 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660196 6.848034 9.749152 25 6 0 1.278864 7.323873 11.084070 26 6 0 1.083574 6.438354 12.146916 27 6 0 0.720926 6.909008 13.395057 28 6 0 0.549523 8.281514 13.593650 29 6 0 0.744476 9.176060 12.536873 30 6 0 1.106547 8.695398 11.293644 31 6 0 0.174132 8.771633 14.881314 32 1 0 5.052617 8.090706 0.489242 33 1 0 4.634934 5.108490 3.351423 34 1 0 1.258523 6.267423 3.203589 35 1 0 -0.148539 9.934257 1.583079 36 1 0 2.594666 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216518 5.374956 12.012037 39 1 0 0.571388 6.221779 14.214411 40 1 0 0.611127 10.235986 12.695456 41 1 0 1.258898 9.376382 10.469800 42 1 0 4.715255 8.544916 5.033071 43 1 0 5.022926 6.850475 5.482020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092546 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936661 4.215241 0.000000 5 H 2.800091 4.446680 4.551580 0.965018 0.000000 6 N 6.823581 5.200342 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631539 8 N 5.303904 5.311810 3.618115 2.865222 3.618351 9 N 2.598238 7.655596 4.713874 4.189951 4.253850 10 N 9.320866 14.626511 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672850 4.576509 5.108088 12 C 5.570432 5.288738 4.851540 3.002144 3.660184 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041208 2.343191 3.623907 2.777721 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062612 2.369879 3.618764 5.045737 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694598 22 C 1.766739 6.670954 4.151624 2.852400 2.983514 23 C 1.677479 8.415278 6.560758 4.408102 4.360436 24 C 2.557224 8.556793 6.030003 4.879617 4.868849 25 C 3.983334 9.784008 7.036721 6.335833 6.300104 26 C 4.663309 10.850592 8.384965 7.272604 7.203072 27 C 6.038812 12.026897 9.400581 8.610376 8.532667 28 C 6.743294 12.239088 9.259246 9.102691 9.041945 29 C 6.300869 11.310797 8.062249 8.381061 8.348575 30 C 4.997428 10.055716 6.859697 7.001893 6.986018 31 C 8.165363 13.547987 10.504361 10.525685 10.457114 32 H 8.269677 5.376549 5.225221 5.589632 6.057190 33 H 5.027586 5.671942 5.465581 2.679631 3.332697 34 H 4.752282 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186385 7.624838 5.178450 5.086391 38 H 4.369988 10.877266 8.762903 7.110750 7.027167 39 H 6.720497 12.876391 10.421470 9.388044 9.293841 40 H 7.134600 11.671316 8.200163 9.014049 8.993668 41 H 4.954033 9.392021 5.925732 6.578425 6.594212 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905060 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506644 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635996 12.033271 16 C 4.138338 3.715570 3.436123 5.578496 12.897933 17 C 4.757155 4.279740 4.388884 6.619436 13.694237 18 C 5.457019 4.463549 4.867879 6.859750 13.674832 19 C 5.527071 4.017104 4.465790 6.152003 12.902391 20 C 4.936581 3.326942 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454954 7.935408 6.808968 2.298151 7.752034 24 C 8.845137 7.970458 6.993361 1.333174 6.837658 25 C 10.265080 9.271313 8.354491 2.431122 5.370319 26 C 11.273103 10.440834 9.440294 3.704947 4.818495 27 C 12.587330 11.656094 10.704400 4.843996 3.498975 28 C 12.977275 11.827616 10.998350 5.044029 2.586976 29 C 12.118936 10.814798 10.088125 4.204655 3.500507 30 C 10.751120 9.498018 8.739692 2.823622 4.818340 31 C 14.379620 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047434 34 H 3.986499 4.119184 3.586320 5.784565 13.123175 35 H 6.247847 5.344957 5.864173 7.792312 14.363467 36 H 6.181465 4.673310 4.143845 2.546030 9.701624 37 H 9.188241 8.839660 7.657895 3.329748 7.685709 38 H 11.132028 10.507803 9.416263 4.059952 5.615692 39 H 13.392012 12.562774 11.561007 5.803240 3.480454 40 H 12.604953 11.152461 10.535377 4.841801 3.482092 41 H 10.143354 8.746107 8.096083 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938785 43 H 4.000180 3.234102 2.078037 4.614237 11.875201 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248785 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081025 3.709525 3.552666 2.554511 1.394133 17 C 4.484408 4.662819 4.679439 3.816287 2.384573 18 C 4.846813 5.426296 5.059534 4.341405 2.786072 19 C 4.738581 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789349 7.190234 5.611649 4.708012 5.824299 24 C 8.969823 7.610230 5.670963 4.773294 5.745907 25 C 10.326081 9.035681 6.991304 6.140951 7.020054 26 C 11.444603 10.011113 8.102672 7.267933 8.220949 27 C 12.702972 11.331451 9.338082 8.525689 9.415417 28 C 12.949202 11.759854 9.599954 8.809922 9.569895 29 C 11.978217 10.948634 8.688512 7.912542 8.566404 30 C 10.639327 9.578764 7.349320 6.542416 7.238851 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198837 4.727001 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281716 3.495576 3.790411 2.785512 2.174627 35 H 5.599661 6.360067 6.128219 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628027 7.917820 6.518612 5.651501 6.784371 38 H 11.430312 9.852492 8.139285 7.309614 8.353214 39 H 13.576380 12.119860 10.213343 9.408435 10.341679 40 H 12.356152 11.481114 9.143436 8.407705 8.940533 41 H 9.922928 9.026623 6.719705 5.935908 6.509155 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627401 8.222191 7.786720 6.640628 24 C 6.543780 7.632525 7.996961 7.391712 6.289231 25 C 7.848470 8.849782 9.096216 8.427978 7.404179 26 C 8.959475 9.998469 10.339283 9.741469 8.707810 27 C 10.183998 11.160994 11.412128 10.768702 9.792231 28 C 10.425565 11.301422 11.383085 10.643782 9.750540 29 C 9.494486 10.305149 10.272042 9.460533 8.610952 30 C 8.171979 9.038690 9.072335 8.280564 7.362018 31 C 11.784304 12.612877 12.634156 11.874090 11.033882 32 H 4.728089 4.846907 5.040023 5.007954 4.812412 33 H 4.037070 5.143741 6.065521 6.028827 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491294 9.164406 8.798780 7.666208 38 H 8.995229 10.102508 10.580636 10.073297 8.995880 39 H 11.058708 12.060347 12.372054 11.771748 10.783462 40 H 9.913777 10.627014 10.454911 9.577579 8.820742 41 H 7.513704 8.311073 8.231261 7.365342 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502510 7.732738 9.810161 9.939753 11.272960 33 H 4.633207 5.290978 6.669687 7.266775 8.715788 34 H 3.878634 4.599906 6.240401 6.583528 7.951005 35 H 6.010247 7.079616 9.171213 8.915214 9.955923 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902700 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526466 5.232360 5.432897 6.754633 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840697 11.518343 33 H 9.578172 10.928674 11.474401 10.772803 9.401824 34 H 8.946671 10.225785 10.607196 9.789515 8.447908 35 H 11.195271 12.224195 12.143833 11.016259 9.869402 36 H 6.234846 7.305213 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250212 5.291694 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260357 9.410296 9.523981 8.513077 7.227738 43 H 7.753010 9.007041 9.373246 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894020 4.154534 0.000000 34 H 11.992340 5.008712 3.572833 0.000000 35 H 13.352860 5.625583 7.021160 4.248710 0.000000 36 H 8.610167 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666335 7.292057 6.988251 10.098540 38 H 4.566917 12.444507 9.314655 8.853644 11.463585 39 H 2.665394 14.558659 11.651451 11.032336 13.185269 40 H 2.667071 13.165133 11.392682 10.308451 11.142400 41 H 4.583000 10.754386 8.960123 7.903382 9.014761 42 H 10.847169 4.578920 3.826672 4.525812 6.122843 43 H 10.749342 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020154 8.425898 10.337581 8.855265 43 H 3.371978 6.051347 7.701104 9.821715 9.108200 41 42 43 41 H 0.000000 42 H 6.495826 0.000000 43 H 6.739886 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760544333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408627990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000065 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2629 612. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2712 1644. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 -0.000000202 -0.000000599 2 9 -0.000001799 0.000002727 0.000000648 3 9 0.000000827 -0.000000064 0.000000299 4 8 -0.000001533 0.000000094 -0.000000569 5 1 -0.000001740 0.000000668 -0.000000341 6 7 -0.000002394 -0.000000350 -0.000001195 7 7 -0.000000959 -0.000000558 -0.000000638 8 7 -0.000001226 -0.000000751 -0.000000900 9 7 0.000000611 -0.000000245 0.000000105 10 7 0.000003712 -0.000000764 0.000001058 11 6 -0.000001689 -0.000000376 -0.000000852 12 6 -0.000002239 -0.000000537 -0.000001060 13 6 -0.000000690 -0.000000852 -0.000000665 14 6 -0.000000741 -0.000000138 -0.000000238 15 6 -0.000000547 0.000000781 0.000000133 16 6 -0.000001291 0.000001400 0.000000180 17 6 -0.000001115 0.000002122 0.000000634 18 6 -0.000000282 0.000002042 0.000000934 19 6 0.000000386 0.000001283 0.000000866 20 6 0.000000339 0.000000815 0.000000509 21 6 0.000000055 -0.000000188 -0.000000165 22 6 -0.000000051 -0.000000259 -0.000000118 23 6 -0.000000514 -0.000000384 -0.000000379 24 6 0.000000408 -0.000000357 0.000000020 25 6 0.000001127 -0.000000430 0.000000188 26 6 0.000000896 -0.000000584 0.000000061 27 6 0.000001588 -0.000000644 0.000000271 28 6 0.000002466 -0.000000637 0.000000607 29 6 0.000002638 -0.000000495 0.000000822 30 6 0.000001997 -0.000000432 0.000000571 31 6 0.000003102 -0.000000668 0.000000939 32 1 -0.000001641 -0.000000218 -0.000000770 33 1 -0.000002589 -0.000000657 -0.000001340 34 1 -0.000001939 0.000001412 -0.000000050 35 1 -0.000000217 0.000002669 0.000001253 36 1 0.000000702 -0.000000162 0.000000193 37 1 -0.000000847 -0.000000434 -0.000000534 38 1 0.000000236 -0.000000653 -0.000000244 39 1 0.000001410 -0.000000778 0.000000173 40 1 0.000003343 -0.000000435 0.000001101 41 1 0.000002145 -0.000000295 0.000000688 42 1 0.000000013 -0.000001072 -0.000000549 43 1 -0.000000873 -0.000001392 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003712 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 111 DE= 1.86D-11 DEPred=-7.93D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00336 0.00519 0.00615 0.00951 Eigenvalues --- 0.01183 0.01322 0.01490 0.01627 0.01706 Eigenvalues --- 0.01850 0.01882 0.01943 0.02059 0.02119 Eigenvalues --- 0.02140 0.02159 0.02180 0.02192 0.02215 Eigenvalues --- 0.02228 0.02253 0.02255 0.02260 0.02297 Eigenvalues --- 0.02304 0.02455 0.02482 0.02505 0.02507 Eigenvalues --- 0.02730 0.03730 0.04737 0.05296 0.05522 Eigenvalues --- 0.05714 0.06426 0.06529 0.07284 0.07396 Eigenvalues --- 0.07948 0.08368 0.09129 0.11865 0.12770 Eigenvalues --- 0.14118 0.15707 0.15811 0.15957 0.15985 Eigenvalues --- 0.16003 0.16006 0.16021 0.16078 0.16133 Eigenvalues --- 0.16175 0.16708 0.20053 0.21318 0.22083 Eigenvalues --- 0.23013 0.23108 0.23232 0.23693 0.23956 Eigenvalues --- 0.24022 0.24242 0.24641 0.24927 0.24972 Eigenvalues --- 0.25351 0.25806 0.25862 0.26207 0.26858 Eigenvalues --- 0.28675 0.29700 0.33079 0.34175 0.34772 Eigenvalues --- 0.34888 0.35385 0.35525 0.35784 0.35869 Eigenvalues --- 0.35897 0.35936 0.35947 0.36115 0.36349 Eigenvalues --- 0.36456 0.36574 0.36991 0.38102 0.40931 Eigenvalues --- 0.41186 0.41427 0.42031 0.42836 0.42994 Eigenvalues --- 0.43772 0.44858 0.45546 0.46274 0.46326 Eigenvalues --- 0.46691 0.47295 0.47517 0.47783 0.50054 Eigenvalues --- 0.50317 0.52266 0.52451 0.52647 0.53272 Eigenvalues --- 0.53861 0.54918 0.55076 0.57087 0.57845 Eigenvalues --- 0.60973 0.67082 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.68140849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02947755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34835 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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1.01771 D45 0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08798 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.380179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194135 7.364227 1.411638 3 9 0 2.990895 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018056 6 7 0 4.878220 6.224134 1.533839 7 7 0 4.822159 8.232166 2.564845 8 7 0 4.703247 7.230532 3.464212 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926185 11 6 0 4.928112 7.576306 1.427616 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437063 7.514190 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276686 7.346072 3.235617 17 6 0 0.554576 8.056646 2.294448 18 6 0 0.537568 9.448282 2.270507 19 6 0 1.343661 10.155487 3.146260 20 6 0 2.095175 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373623 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395081 28 6 0 0.549534 8.281511 13.593657 29 6 0 0.744401 9.176051 12.536859 30 6 0 1.106466 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052651 8.090686 0.489256 33 1 0 4.634904 5.108474 3.351431 34 1 0 1.258514 6.267442 3.203572 35 1 0 -0.148500 9.934291 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216665 5.374967 12.012072 39 1 0 0.571545 6.221787 14.214451 40 1 0 0.610992 10.235971 12.695429 41 1 0 1.258752 9.376370 10.469768 42 1 0 4.715253 8.544899 5.033081 43 1 0 5.022905 6.850455 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473523 4.011169 4.631543 8 N 5.303897 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545925 11.681450 11.607926 11 C 7.236776 5.126661 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415299 6.560757 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879616 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038811 12.026954 9.400578 8.610376 8.532683 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300867 11.310796 8.062256 8.381060 8.348568 30 C 4.997427 10.055708 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057196 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877348 8.762894 7.110750 7.027195 39 H 6.720496 12.876468 10.421464 9.388045 9.293864 40 H 7.134598 11.671293 8.200174 9.014047 8.993654 41 H 4.954031 9.391981 5.925744 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259160 3.189821 2.854649 4.636003 12.033283 16 C 4.138338 3.715572 3.436121 5.578506 12.897953 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457020 4.463552 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326948 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440269 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739702 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865370 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986497 4.119184 3.586316 5.784574 13.123194 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657886 3.329748 7.685704 38 H 11.132000 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096109 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846817 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279822 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326078 9.035671 6.991295 6.140951 7.020063 26 C 11.444588 10.011091 8.102643 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978226 10.948638 8.688520 7.912545 8.566405 30 C 10.639338 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281717 3.495571 3.790409 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917810 6.518603 5.651500 6.784379 38 H 11.430286 9.852456 8.139239 7.309607 8.353238 39 H 13.576359 12.119830 10.213306 9.408431 10.341702 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509144 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959510 9.998515 10.339328 9.741500 8.707827 27 C 10.184032 11.161041 11.412174 10.768734 9.792248 28 C 10.425583 11.301447 11.383111 10.643802 9.750552 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038684 9.072332 8.280564 7.362019 31 C 11.784323 12.612904 12.634185 11.874111 11.033895 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995278 10.102573 10.580697 10.073337 8.995900 39 H 11.058754 12.060409 12.372115 11.771788 10.783483 40 H 9.913764 10.626996 10.454896 9.577573 8.820741 41 H 7.513679 8.311040 8.231230 7.365324 6.487561 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272960 33 H 4.633203 5.290971 6.669673 7.266763 8.715775 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064997 43 H 2.813101 3.526457 5.232343 5.432880 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857843 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401826 34 H 8.946706 10.225819 10.607213 9.789513 8.447902 35 H 11.195325 12.224251 12.143865 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513090 7.227754 43 H 7.752965 9.006999 9.373228 8.572314 7.246856 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008714 3.572825 0.000000 35 H 13.352894 5.625589 7.021155 4.248711 0.000000 36 H 8.610168 6.653293 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444485 9.314616 8.853696 11.463659 39 H 2.665394 14.558643 11.651418 11.032382 13.185343 40 H 2.667071 13.165153 11.392690 10.308436 11.142381 41 H 4.583000 10.754407 8.960137 7.903355 9.014725 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425846 10.337539 8.855295 43 H 3.371978 6.051332 7.701035 9.821658 9.108226 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757431741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405515427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2285 1556. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2338. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 -0.000000250 -0.000000517 2 9 -0.000001815 0.000002716 0.000000662 3 9 0.000000921 0.000000023 0.000000370 4 8 -0.000001574 0.000000079 -0.000000586 5 1 -0.000001700 0.000000655 -0.000000339 6 7 -0.000002488 -0.000000350 -0.000001135 7 7 -0.000000930 -0.000000579 -0.000000665 8 7 -0.000001264 -0.000000692 -0.000000845 9 7 0.000000656 -0.000000300 0.000000124 10 7 0.000003685 -0.000000760 0.000001066 11 6 -0.000001664 -0.000000364 -0.000000841 12 6 -0.000002141 -0.000000590 -0.000001172 13 6 -0.000000661 -0.000000889 -0.000000733 14 6 -0.000000713 -0.000000024 -0.000000331 15 6 -0.000000555 0.000000670 0.000000161 16 6 -0.000001243 0.000001398 0.000000234 17 6 -0.000001124 0.000002048 0.000000590 18 6 -0.000000305 0.000002074 0.000000927 19 6 0.000000389 0.000001491 0.000000833 20 6 0.000000201 0.000000649 0.000000455 21 6 -0.000000004 -0.000000137 -0.000000045 22 6 -0.000000090 -0.000000208 -0.000000144 23 6 -0.000000491 -0.000000357 -0.000000392 24 6 0.000000408 -0.000000373 -0.000000052 25 6 0.000001106 -0.000000467 0.000000212 26 6 0.000000895 -0.000000594 0.000000046 27 6 0.000001548 -0.000000691 0.000000274 28 6 0.000002444 -0.000000612 0.000000668 29 6 0.000002685 -0.000000469 0.000000797 30 6 0.000002013 -0.000000397 0.000000585 31 6 0.000003145 -0.000000692 0.000000895 32 1 -0.000001655 -0.000000215 -0.000000756 33 1 -0.000002565 -0.000000641 -0.000001340 34 1 -0.000001918 0.000001434 -0.000000038 35 1 -0.000000204 0.000002651 0.000001264 36 1 0.000000700 -0.000000205 0.000000176 37 1 -0.000000840 -0.000000408 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000235 39 1 0.000001388 -0.000000774 0.000000156 40 1 0.000003360 -0.000000435 0.000001104 41 1 0.000002169 -0.000000302 0.000000708 42 1 -0.000000001 -0.000001100 -0.000000547 43 1 -0.000000879 -0.000001382 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 50 112 DE= 2.46D-11 DEPred=-1.38D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00326 0.00520 0.00618 0.00951 Eigenvalues --- 0.01181 0.01318 0.01495 0.01630 0.01693 Eigenvalues --- 0.01852 0.01875 0.01950 0.02065 0.02119 Eigenvalues --- 0.02144 0.02158 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02254 0.02255 0.02261 0.02296 Eigenvalues --- 0.02308 0.02454 0.02481 0.02507 0.02509 Eigenvalues --- 0.02730 0.03736 0.04744 0.05283 0.05533 Eigenvalues --- 0.05724 0.06429 0.06531 0.07275 0.07415 Eigenvalues --- 0.07951 0.08368 0.09139 0.11881 0.12774 Eigenvalues --- 0.14191 0.15712 0.15801 0.15958 0.15986 Eigenvalues --- 0.16003 0.16006 0.16021 0.16077 0.16137 Eigenvalues --- 0.16176 0.16705 0.20074 0.21401 0.22091 Eigenvalues --- 0.23014 0.23142 0.23242 0.23697 0.23951 Eigenvalues --- 0.24025 0.24223 0.24642 0.24928 0.24973 Eigenvalues --- 0.25344 0.25830 0.25862 0.26209 0.26866 Eigenvalues --- 0.28691 0.29724 0.33084 0.34175 0.34769 Eigenvalues --- 0.34895 0.35365 0.35522 0.35783 0.35870 Eigenvalues --- 0.35898 0.35940 0.35948 0.36115 0.36350 Eigenvalues --- 0.36455 0.36574 0.36981 0.38025 0.40949 Eigenvalues --- 0.41216 0.41426 0.41996 0.42841 0.42995 Eigenvalues --- 0.43775 0.44878 0.45538 0.46267 0.46325 Eigenvalues --- 0.46687 0.47299 0.47517 0.47783 0.50053 Eigenvalues --- 0.50326 0.52249 0.52435 0.52648 0.53277 Eigenvalues --- 0.53858 0.54878 0.55061 0.57086 0.57838 Eigenvalues --- 0.60978 0.67044 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.84244586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53430 0.46570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 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D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 -0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 -0.00003 -0.00000 -0.00003 -3.08794 D80 0.05475 -0.00000 -0.00003 -0.00000 -0.00003 0.05472 D81 0.06408 -0.00000 -0.00003 -0.00000 -0.00004 0.06405 D82 -3.07645 -0.00000 -0.00003 -0.00000 -0.00003 -3.07648 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-9.018471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364211 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727044 6.045459 2.830641 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155479 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083618 6.438357 12.146927 27 6 0 0.720975 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744436 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293636 31 6 0 0.174144 8.771630 14.881320 32 1 0 5.052638 8.090695 0.489250 33 1 0 4.634917 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148516 9.934275 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216598 5.374962 12.012056 39 1 0 0.571474 6.221783 14.214433 40 1 0 0.611055 10.235978 12.695442 41 1 0 1.258818 9.376375 10.469783 42 1 0 4.715252 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189950 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607925 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851542 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850627 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610375 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310800 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877313 8.762898 7.110750 7.027182 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671307 8.200169 9.014048 8.993661 41 H 4.954032 9.392002 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463551 4.867878 6.859759 13.674852 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751122 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391999 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096096 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969820 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102656 7.267931 8.220959 27 C 12.702965 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978221 10.948635 8.688515 7.912543 8.566406 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139259 7.309610 8.353228 39 H 13.576368 12.119842 10.213322 9.408432 10.341692 40 H 12.356162 11.481120 9.143446 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222202 7.786728 6.640632 24 C 6.543789 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383102 10.643794 9.750547 29 C 9.494488 10.305152 10.272046 9.460537 8.610955 30 C 8.171979 9.038689 9.072336 8.280566 7.362020 31 C 11.784316 12.612895 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007960 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491306 9.164417 8.798787 7.666212 38 H 8.995257 10.102545 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372089 11.771771 10.783474 40 H 9.913772 10.627007 10.454905 9.577578 8.820743 41 H 7.513692 8.311057 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305211 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260338 9.410278 9.523974 8.513083 7.227745 43 H 7.752983 9.007016 9.373234 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352882 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308445 11.142393 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855280 43 H 3.371978 6.051337 7.701065 9.821682 9.108212 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758563183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406646859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2712 1644. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000248 -0.000000568 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000857 -0.000000032 0.000000319 4 8 -0.000001577 0.000000072 -0.000000584 5 1 -0.000001699 0.000000665 -0.000000337 6 7 -0.000002460 -0.000000366 -0.000001143 7 7 -0.000000930 -0.000000561 -0.000000663 8 7 -0.000001268 -0.000000715 -0.000000853 9 7 0.000000644 -0.000000282 0.000000114 10 7 0.000003689 -0.000000752 0.000001088 11 6 -0.000001674 -0.000000356 -0.000000841 12 6 -0.000002165 -0.000000585 -0.000001151 13 6 -0.000000669 -0.000000878 -0.000000703 14 6 -0.000000706 -0.000000078 -0.000000301 15 6 -0.000000567 0.000000769 0.000000128 16 6 -0.000001269 0.000001404 0.000000207 17 6 -0.000001123 0.000002044 0.000000601 18 6 -0.000000289 0.000002091 0.000000935 19 6 0.000000428 0.000001352 0.000000889 20 6 0.000000259 0.000000750 0.000000473 21 6 0.000000015 -0.000000152 -0.000000067 22 6 -0.000000071 -0.000000201 -0.000000150 23 6 -0.000000513 -0.000000357 -0.000000368 24 6 0.000000415 -0.000000374 -0.000000013 25 6 0.000001111 -0.000000463 0.000000205 26 6 0.000000904 -0.000000589 0.000000061 27 6 0.000001566 -0.000000649 0.000000282 28 6 0.000002446 -0.000000604 0.000000663 29 6 0.000002657 -0.000000495 0.000000826 30 6 0.000001990 -0.000000399 0.000000595 31 6 0.000003151 -0.000000714 0.000000834 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002575 -0.000000639 -0.000001341 34 1 -0.000001921 0.000001420 -0.000000038 35 1 -0.000000214 0.000002658 0.000001252 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000422 -0.000000542 38 1 0.000000224 -0.000000642 -0.000000238 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000445 0.000001095 41 1 0.000002155 -0.000000299 0.000000694 42 1 0.000000003 -0.000001090 -0.000000551 43 1 -0.000000881 -0.000001380 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 50 113 DE= -3.37D-11 DEPred=-9.02D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00339 0.00516 0.00615 0.00950 Eigenvalues --- 0.01183 0.01315 0.01485 0.01622 0.01693 Eigenvalues --- 0.01849 0.01876 0.01943 0.02059 0.02119 Eigenvalues --- 0.02139 0.02159 0.02180 0.02192 0.02214 Eigenvalues --- 0.02227 0.02253 0.02254 0.02260 0.02295 Eigenvalues --- 0.02301 0.02455 0.02481 0.02505 0.02507 Eigenvalues --- 0.02731 0.03742 0.04739 0.05285 0.05528 Eigenvalues --- 0.05694 0.06425 0.06535 0.07267 0.07414 Eigenvalues --- 0.07949 0.08369 0.09132 0.11863 0.12774 Eigenvalues --- 0.14151 0.15704 0.15799 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16076 0.16134 Eigenvalues --- 0.16177 0.16701 0.20023 0.21348 0.22085 Eigenvalues --- 0.23014 0.23103 0.23230 0.23690 0.23950 Eigenvalues --- 0.24009 0.24230 0.24642 0.24928 0.24973 Eigenvalues --- 0.25345 0.25807 0.25861 0.26207 0.26864 Eigenvalues --- 0.28680 0.29720 0.33079 0.34172 0.34768 Eigenvalues --- 0.34887 0.35373 0.35522 0.35784 0.35870 Eigenvalues --- 0.35897 0.35940 0.35947 0.36112 0.36349 Eigenvalues --- 0.36455 0.36574 0.36989 0.38061 0.40931 Eigenvalues --- 0.41200 0.41422 0.42030 0.42843 0.42997 Eigenvalues --- 0.43752 0.44883 0.45519 0.46267 0.46317 Eigenvalues --- 0.46685 0.47292 0.47515 0.47787 0.50037 Eigenvalues --- 0.50328 0.52270 0.52466 0.52651 0.53276 Eigenvalues --- 0.53854 0.54894 0.55060 0.57079 0.57832 Eigenvalues --- 0.60970 0.67039 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.58558437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67768799D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 -0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88760 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 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-3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.760321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194137 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900216 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926183 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849671 14 6 0 2.941336 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083648 6.438359 12.146935 27 6 0 0.721008 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106473 8.695391 11.293629 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052648 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203574 35 1 0 -0.148503 9.934288 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216653 5.374966 12.012069 39 1 0 0.571532 6.221787 14.214447 40 1 0 0.611003 10.235973 12.695431 41 1 0 1.258764 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655610 4.713873 4.189951 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570424 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055709 6.859703 7.001891 6.986010 31 C 8.165362 13.548016 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679626 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178451 5.086397 38 H 4.369987 10.877342 8.762894 7.110750 7.027193 39 H 6.720496 12.876462 10.421465 9.388045 9.293862 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715571 3.436121 5.578505 12.897951 17 C 4.757154 4.279741 4.388882 6.619448 13.694263 18 C 5.457019 4.463551 4.867877 6.859762 13.674860 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986497 4.119184 3.586317 5.784574 13.123192 35 H 6.247847 5.344958 5.864172 7.792326 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190225 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011092 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948638 8.688519 7.912545 8.566405 30 C 10.639337 9.578769 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495572 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404188 26 C 8.959507 9.998512 10.339325 9.741497 8.707826 27 C 10.184029 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171975 9.038685 9.072332 8.280564 7.362019 31 C 11.784321 12.612902 12.634182 11.874109 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286108 8.491310 9.164422 8.798790 7.666214 38 H 8.995274 10.102568 10.580692 10.073334 8.995898 39 H 11.058750 12.060404 12.372110 11.771785 10.783481 40 H 9.913765 10.626998 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810159 9.939752 11.272960 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583540 7.951019 35 H 6.010250 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526458 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401826 34 H 8.946703 10.225816 10.607212 9.789513 8.447902 35 H 11.195321 12.224246 12.143862 11.016261 9.869398 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227753 43 H 7.752968 9.007002 9.373230 8.572314 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008713 3.572826 0.000000 35 H 13.352892 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292045 6.988265 10.098559 38 H 4.566918 12.444487 9.314619 8.853691 11.463653 39 H 2.665394 14.558644 11.651421 11.032378 13.185337 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425851 10.337542 8.855293 43 H 3.371978 6.051333 7.701040 9.821662 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757746082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405829763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3244 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3436 1156. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001095 -0.000000250 -0.000000529 2 9 -0.000001809 0.000002721 0.000000667 3 9 0.000000913 0.000000017 0.000000369 4 8 -0.000001573 0.000000081 -0.000000582 5 1 -0.000001706 0.000000655 -0.000000340 6 7 -0.000002477 -0.000000356 -0.000001141 7 7 -0.000000931 -0.000000577 -0.000000661 8 7 -0.000001269 -0.000000699 -0.000000846 9 7 0.000000642 -0.000000290 0.000000111 10 7 0.000003690 -0.000000759 0.000001070 11 6 -0.000001667 -0.000000362 -0.000000841 12 6 -0.000002149 -0.000000581 -0.000001166 13 6 -0.000000670 -0.000000887 -0.000000723 14 6 -0.000000702 -0.000000027 -0.000000328 15 6 -0.000000561 0.000000675 0.000000152 16 6 -0.000001250 0.000001406 0.000000228 17 6 -0.000001121 0.000002063 0.000000592 18 6 -0.000000298 0.000002078 0.000000936 19 6 0.000000383 0.000001439 0.000000834 20 6 0.000000212 0.000000677 0.000000445 21 6 0.000000004 -0.000000152 -0.000000055 22 6 -0.000000081 -0.000000205 -0.000000135 23 6 -0.000000499 -0.000000362 -0.000000393 24 6 0.000000421 -0.000000373 -0.000000040 25 6 0.000001107 -0.000000462 0.000000209 26 6 0.000000897 -0.000000598 0.000000052 27 6 0.000001554 -0.000000683 0.000000278 28 6 0.000002444 -0.000000611 0.000000672 29 6 0.000002677 -0.000000473 0.000000800 30 6 0.000002006 -0.000000396 0.000000581 31 6 0.000003141 -0.000000694 0.000000888 32 1 -0.000001653 -0.000000215 -0.000000757 33 1 -0.000002569 -0.000000643 -0.000001339 34 1 -0.000001918 0.000001429 -0.000000036 35 1 -0.000000201 0.000002649 0.000001266 36 1 0.000000699 -0.000000197 0.000000177 37 1 -0.000000842 -0.000000413 -0.000000551 38 1 0.000000212 -0.000000635 -0.000000235 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000003 -0.000001096 -0.000000548 43 1 -0.000000879 -0.000001382 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 50 114 DE= 2.05D-11 DEPred=-1.76D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00333 0.00516 0.00617 0.00948 Eigenvalues --- 0.01182 0.01316 0.01494 0.01627 0.01689 Eigenvalues --- 0.01851 0.01872 0.01948 0.02062 0.02119 Eigenvalues --- 0.02143 0.02158 0.02180 0.02191 0.02216 Eigenvalues --- 0.02227 0.02254 0.02255 0.02261 0.02295 Eigenvalues --- 0.02307 0.02456 0.02480 0.02506 0.02507 Eigenvalues --- 0.02731 0.03745 0.04748 0.05277 0.05529 Eigenvalues --- 0.05693 0.06434 0.06533 0.07270 0.07417 Eigenvalues --- 0.07950 0.08369 0.09136 0.11863 0.12776 Eigenvalues --- 0.14181 0.15713 0.15803 0.15957 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16077 0.16136 Eigenvalues --- 0.16177 0.16726 0.20079 0.21378 0.22089 Eigenvalues --- 0.23014 0.23128 0.23235 0.23693 0.23945 Eigenvalues --- 0.24012 0.24220 0.24642 0.24928 0.24975 Eigenvalues --- 0.25344 0.25813 0.25861 0.26209 0.26875 Eigenvalues --- 0.28688 0.29736 0.33078 0.34167 0.34766 Eigenvalues --- 0.34888 0.35358 0.35520 0.35785 0.35870 Eigenvalues --- 0.35898 0.35943 0.35948 0.36111 0.36350 Eigenvalues --- 0.36455 0.36573 0.36988 0.38014 0.40937 Eigenvalues --- 0.41208 0.41427 0.42000 0.42848 0.42997 Eigenvalues --- 0.43774 0.44890 0.45514 0.46259 0.46315 Eigenvalues --- 0.46687 0.47293 0.47514 0.47787 0.50043 Eigenvalues --- 0.50330 0.52260 0.52463 0.52662 0.53281 Eigenvalues --- 0.53850 0.54861 0.55050 0.57077 0.57841 Eigenvalues --- 0.60968 0.67001 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.83649420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.01663523D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 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0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.199293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233545 5.343869 7.762157 2 9 0 -0.194146 7.364201 1.411655 3 9 0 2.990884 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811865 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822147 8.232179 2.564837 8 7 0 4.703250 7.230545 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830638 13 6 0 4.437070 7.514202 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276686 7.346059 3.235626 17 6 0 0.554566 8.056626 2.294460 18 6 0 0.537548 9.448262 2.270517 19 6 0 1.343641 10.155475 3.146265 20 6 0 2.095164 9.442860 4.036697 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660193 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083595 6.438355 12.146921 27 6 0 0.720950 6.909009 13.395064 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744457 9.176057 12.536870 30 6 0 1.106526 8.695396 11.293640 31 6 0 0.174138 8.771631 14.881317 32 1 0 5.052627 8.090700 0.489246 33 1 0 4.634926 5.108486 3.351427 34 1 0 1.258521 6.267428 3.203583 35 1 0 -0.148527 9.934266 1.583070 36 1 0 2.594661 8.895070 6.619307 37 1 0 1.646903 4.628550 9.985837 38 1 0 1.216557 5.374959 12.012046 39 1 0 0.571430 6.221781 14.214422 40 1 0 0.611093 10.235982 12.695450 41 1 0 1.258860 9.376379 10.469792 42 1 0 4.715253 8.544912 5.033075 43 1 0 5.022919 6.850470 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092552 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823578 5.200340 5.439237 4.154102 4.669980 7 N 6.485008 5.219809 3.473518 4.011168 4.631540 8 N 5.303901 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655602 4.713874 4.189951 4.253851 10 N 9.320866 14.626524 11.545922 11.681450 11.607923 11 C 7.236778 5.126659 4.672853 4.576509 5.108089 12 C 5.570428 5.288736 4.851541 3.002143 3.660183 13 C 4.248349 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062617 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694598 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415286 6.560757 4.408102 4.360438 24 C 2.557224 8.556801 6.030003 4.879617 4.868850 25 C 3.983334 9.784017 7.036721 6.335832 6.300105 26 C 4.663309 10.850610 8.384964 7.272604 7.203077 27 C 6.038812 12.026915 9.400580 8.610376 8.532672 28 C 6.743294 12.239100 9.259247 9.102691 9.041946 29 C 6.300868 11.310800 8.062251 8.381061 8.348574 30 C 4.997427 10.055717 6.859698 7.001892 6.986016 31 C 8.165363 13.547999 10.504361 10.525684 10.457116 32 H 8.269675 5.376547 5.225225 5.589632 6.057192 33 H 5.027581 5.671940 5.465582 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651526 37 H 2.408440 9.186394 7.624838 5.178450 5.086393 38 H 4.369988 10.877291 8.762901 7.110750 7.027175 39 H 6.720497 12.876414 10.421468 9.388045 9.293847 40 H 7.134599 11.671313 8.200166 9.014048 8.993665 41 H 4.954032 9.392013 5.925735 6.578424 6.594207 42 H 4.883999 6.213771 2.329985 3.293162 4.059247 43 H 3.905055 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017511 0.000000 10 N 15.521161 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635999 12.033275 16 C 4.138337 3.715570 3.436122 5.578500 12.897940 17 C 4.757154 4.279739 4.388883 6.619441 13.694247 18 C 5.457018 4.463549 4.867878 6.859756 13.674843 19 C 5.527072 4.017105 4.465790 6.152007 12.902399 20 C 4.936582 3.326944 3.467592 5.038949 12.099146 21 C 5.697706 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704394 4.843996 3.498975 28 C 12.977272 11.827615 10.998347 5.044029 2.586976 29 C 12.118936 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986497 4.119183 3.586318 5.784568 13.123182 35 H 6.247846 5.344957 5.864172 7.792318 14.363480 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657891 3.329748 7.685708 38 H 11.132020 10.507794 9.416252 4.059951 5.615692 39 H 13.392005 12.562767 11.560998 5.803240 3.480454 40 H 12.604955 11.152467 10.535382 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709523 3.552665 2.554511 1.394133 17 C 4.484407 4.662817 4.679438 3.816287 2.384573 18 C 4.846813 5.426295 5.059533 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279817 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771618 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969821 7.610227 5.670959 4.773294 5.745910 25 C 10.326079 9.035677 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338074 8.525688 9.415423 28 C 12.949201 11.759850 9.599950 8.809922 9.569899 29 C 11.978219 10.948634 8.688513 7.912543 8.566405 30 C 10.639330 9.578764 7.349322 6.542417 7.238852 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281715 3.495574 3.790410 2.785512 2.174627 35 H 5.599661 6.360065 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518609 5.651500 6.784374 38 H 11.430305 9.852481 8.139272 7.309612 8.353221 39 H 13.576374 12.119851 10.213332 9.408434 10.341686 40 H 12.356156 11.481117 9.143440 8.407706 8.940533 41 H 9.922934 9.026627 6.719712 5.935909 6.509154 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081477 5.487699 4.281427 23 C 6.429806 7.627407 8.222197 7.786725 6.640630 24 C 6.543785 7.632531 7.996968 7.391717 6.289233 25 C 7.848476 8.849790 9.096224 8.427984 7.404183 26 C 8.959486 9.998483 10.339297 9.741479 8.707816 27 C 10.184009 11.161009 11.412142 10.768712 9.792236 28 C 10.425572 11.301431 11.383095 10.643789 9.750544 29 C 9.494488 10.305152 10.272045 9.460536 8.610954 30 C 8.171980 9.038691 9.072337 8.280566 7.362019 31 C 11.784311 12.612887 12.634167 11.874098 11.033887 32 H 4.728089 4.846907 5.040023 5.007956 4.812414 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286100 8.491301 9.164412 8.798784 7.666210 38 H 8.995243 10.102527 10.580654 10.073309 8.995886 39 H 11.058722 12.060366 12.372073 11.771760 10.783468 40 H 9.913775 10.627012 10.454910 9.577580 8.820743 41 H 7.513699 8.311067 8.231255 7.365339 6.487567 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502511 7.732738 9.810160 9.939752 11.272960 33 H 4.633205 5.290976 6.669682 7.266770 8.715784 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010249 7.079621 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869768 7.065003 43 H 2.813103 3.526462 5.232354 5.432891 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518346 33 H 9.578164 10.928666 11.474397 10.772802 9.401824 34 H 8.946682 10.225795 10.607203 9.789516 8.447908 35 H 11.195288 12.224213 12.143845 11.016263 9.869404 36 H 6.234845 7.305212 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523977 8.513079 7.227741 43 H 7.752997 9.007028 9.373240 8.572306 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992347 5.008711 3.572831 0.000000 35 H 13.352873 5.625583 7.021158 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511867 5.828267 37 H 6.580265 10.666333 7.292052 6.988256 10.098548 38 H 4.566917 12.444501 9.314644 8.853659 11.463607 39 H 2.665394 14.558655 11.651441 11.032350 13.185292 40 H 2.667071 13.165138 11.392683 10.308449 11.142399 41 H 4.583000 10.754391 8.960126 7.903376 9.014755 42 H 10.847165 4.578920 3.826672 4.525811 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530857 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020151 8.425884 10.337569 8.855272 43 H 3.371978 6.051341 7.701085 9.821698 9.108205 41 42 43 41 H 0.000000 42 H 6.495836 0.000000 43 H 6.739894 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759603816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407687473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2811 2566. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2140 409. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001085 -0.000000217 -0.000000589 2 9 -0.000001800 0.000002727 0.000000656 3 9 0.000000849 -0.000000046 0.000000315 4 8 -0.000001546 0.000000081 -0.000000573 5 1 -0.000001727 0.000000666 -0.000000339 6 7 -0.000002407 -0.000000351 -0.000001179 7 7 -0.000000948 -0.000000559 -0.000000639 8 7 -0.000001246 -0.000000737 -0.000000893 9 7 0.000000632 -0.000000256 0.000000098 10 7 0.000003707 -0.000000762 0.000001063 11 6 -0.000001690 -0.000000375 -0.000000849 12 6 -0.000002217 -0.000000549 -0.000001088 13 6 -0.000000682 -0.000000866 -0.000000678 14 6 -0.000000712 -0.000000102 -0.000000267 15 6 -0.000000555 0.000000751 0.000000141 16 6 -0.000001285 0.000001403 0.000000188 17 6 -0.000001117 0.000002091 0.000000621 18 6 -0.000000282 0.000002066 0.000000935 19 6 0.000000392 0.000001310 0.000000864 20 6 0.000000301 0.000000796 0.000000489 21 6 0.000000037 -0.000000172 -0.000000138 22 6 -0.000000068 -0.000000239 -0.000000119 23 6 -0.000000515 -0.000000376 -0.000000377 24 6 0.000000410 -0.000000369 0.000000009 25 6 0.000001120 -0.000000439 0.000000195 26 6 0.000000898 -0.000000588 0.000000064 27 6 0.000001580 -0.000000653 0.000000272 28 6 0.000002463 -0.000000629 0.000000624 29 6 0.000002650 -0.000000492 0.000000817 30 6 0.000001996 -0.000000417 0.000000579 31 6 0.000003110 -0.000000677 0.000000917 32 1 -0.000001645 -0.000000217 -0.000000766 33 1 -0.000002586 -0.000000651 -0.000001341 34 1 -0.000001933 0.000001417 -0.000000047 35 1 -0.000000216 0.000002664 0.000001257 36 1 0.000000701 -0.000000173 0.000000188 37 1 -0.000000849 -0.000000429 -0.000000535 38 1 0.000000231 -0.000000650 -0.000000243 39 1 0.000001405 -0.000000777 0.000000168 40 1 0.000003346 -0.000000436 0.000001100 41 1 0.000002150 -0.000000297 0.000000693 42 1 0.000000009 -0.000001081 -0.000000550 43 1 -0.000000874 -0.000001387 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003707 RMS 0.000001151 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 0.000000018 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 50 115 DE= -1.68D-11 DEPred=-4.20D-12 R= 4.01D+00 Trust test= 4.01D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00336 0.00517 0.00615 0.00953 Eigenvalues --- 0.01183 0.01317 0.01490 0.01629 0.01699 Eigenvalues --- 0.01851 0.01876 0.01947 0.02061 0.02119 Eigenvalues --- 0.02140 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02227 0.02253 0.02255 0.02261 0.02296 Eigenvalues --- 0.02305 0.02458 0.02481 0.02506 0.02508 Eigenvalues --- 0.02733 0.03744 0.04741 0.05287 0.05529 Eigenvalues --- 0.05702 0.06427 0.06533 0.07285 0.07419 Eigenvalues --- 0.07951 0.08368 0.09135 0.11862 0.12777 Eigenvalues --- 0.14172 0.15711 0.15805 0.15956 0.15987 Eigenvalues --- 0.16003 0.16006 0.16022 0.16077 0.16134 Eigenvalues --- 0.16178 0.16713 0.20066 0.21373 0.22089 Eigenvalues --- 0.23014 0.23126 0.23229 0.23696 0.23956 Eigenvalues --- 0.24014 0.24235 0.24644 0.24929 0.24974 Eigenvalues --- 0.25353 0.25809 0.25863 0.26210 0.26874 Eigenvalues --- 0.28687 0.29746 0.33068 0.34145 0.34766 Eigenvalues --- 0.34885 0.35369 0.35520 0.35785 0.35870 Eigenvalues --- 0.35898 0.35941 0.35947 0.36112 0.36350 Eigenvalues --- 0.36455 0.36572 0.37003 0.38029 0.40935 Eigenvalues --- 0.41201 0.41435 0.42045 0.42849 0.42998 Eigenvalues --- 0.43764 0.44893 0.45515 0.46267 0.46319 Eigenvalues --- 0.46685 0.47296 0.47517 0.47789 0.50039 Eigenvalues --- 0.50324 0.52270 0.52475 0.52659 0.53281 Eigenvalues --- 0.53835 0.54857 0.55039 0.57072 0.57849 Eigenvalues --- 0.60966 0.66988 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.53092700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01264442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 -0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00005 0.00005 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.899443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849364 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533839 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554575 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270507 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749150 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744406 9.176051 12.536860 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148502 9.934289 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646884 4.628551 9.985834 38 1 0 1.216655 5.374966 12.012070 39 1 0 0.571534 6.221787 14.214448 40 1 0 0.611002 10.235972 12.695431 41 1 0 1.258762 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219810 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626544 11.545924 11.681450 11.607926 11 C 7.236776 5.126661 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850647 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548018 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876464 10.421465 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138338 3.715572 3.436121 5.578506 12.897952 17 C 4.757154 4.279741 4.388882 6.619448 13.694264 18 C 5.457020 4.463551 4.867878 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344959 5.864172 7.792327 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507773 9.416227 4.059949 5.615693 39 H 13.391990 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662816 4.679438 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969820 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912545 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599664 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852458 8.139242 7.309607 8.353237 39 H 13.576361 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026639 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222207 7.786731 6.640634 24 C 6.543793 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959508 9.998513 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494486 10.305150 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728093 4.846911 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995275 10.102569 10.580694 10.073334 8.995899 39 H 11.058751 12.060405 12.372111 11.771786 10.783482 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951019 35 H 6.010250 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664545 13.857842 12.840708 11.518354 33 H 9.578147 10.928650 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607213 9.789514 8.447903 35 H 11.195322 12.224248 12.143863 11.016261 9.869399 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752967 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008714 3.572826 0.000000 35 H 13.352893 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828267 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314618 8.853693 11.463654 39 H 2.665394 14.558644 11.651420 11.032379 13.185339 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425850 10.337541 8.855292 43 H 3.371978 6.051332 7.701039 9.821661 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757596282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405679966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3286 1768. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001099 -0.000000259 -0.000000522 2 9 -0.000001812 0.000002719 0.000000666 3 9 0.000000922 0.000000024 0.000000373 4 8 -0.000001583 0.000000071 -0.000000584 5 1 -0.000001694 0.000000657 -0.000000339 6 7 -0.000002487 -0.000000359 -0.000001132 7 7 -0.000000927 -0.000000581 -0.000000666 8 7 -0.000001271 -0.000000694 -0.000000840 9 7 0.000000653 -0.000000301 0.000000118 10 7 0.000003684 -0.000000757 0.000001074 11 6 -0.000001664 -0.000000355 -0.000000843 12 6 -0.000002140 -0.000000591 -0.000001177 13 6 -0.000000664 -0.000000891 -0.000000731 14 6 -0.000000705 -0.000000014 -0.000000334 15 6 -0.000000557 0.000000676 0.000000155 16 6 -0.000001246 0.000001408 0.000000230 17 6 -0.000001127 0.000002048 0.000000586 18 6 -0.000000299 0.000002082 0.000000934 19 6 0.000000397 0.000001461 0.000000844 20 6 0.000000191 0.000000660 0.000000438 21 6 -0.000000004 -0.000000148 -0.000000037 22 6 -0.000000084 -0.000000192 -0.000000141 23 6 -0.000000495 -0.000000354 -0.000000392 24 6 0.000000415 -0.000000373 -0.000000048 25 6 0.000001104 -0.000000469 0.000000214 26 6 0.000000900 -0.000000597 0.000000046 27 6 0.000001549 -0.000000684 0.000000280 28 6 0.000002442 -0.000000609 0.000000673 29 6 0.000002681 -0.000000470 0.000000801 30 6 0.000002007 -0.000000397 0.000000585 31 6 0.000003150 -0.000000699 0.000000877 32 1 -0.000001654 -0.000000215 -0.000000756 33 1 -0.000002567 -0.000000638 -0.000001339 34 1 -0.000001916 0.000001431 -0.000000033 35 1 -0.000000203 0.000002648 0.000001264 36 1 0.000000698 -0.000000204 0.000000174 37 1 -0.000000842 -0.000000410 -0.000000553 38 1 0.000000209 -0.000000634 -0.000000234 39 1 0.000001391 -0.000000773 0.000000155 40 1 0.000003359 -0.000000438 0.000001102 41 1 0.000002167 -0.000000302 0.000000705 42 1 0.000000001 -0.000001099 -0.000000549 43 1 -0.000000880 -0.000001379 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001151 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 0.000000016 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 50 116 DE= 1.41D-11 DEPred=-5.90D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00336 0.00515 0.00615 0.00957 Eigenvalues --- 0.01182 0.01318 0.01490 0.01631 0.01696 Eigenvalues --- 0.01851 0.01878 0.01948 0.02062 0.02119 Eigenvalues --- 0.02143 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02227 0.02254 0.02255 0.02261 0.02296 Eigenvalues --- 0.02307 0.02457 0.02481 0.02506 0.02508 Eigenvalues --- 0.02733 0.03752 0.04741 0.05281 0.05529 Eigenvalues --- 0.05698 0.06435 0.06531 0.07285 0.07417 Eigenvalues --- 0.07952 0.08369 0.09141 0.11867 0.12778 Eigenvalues --- 0.14193 0.15717 0.15797 0.15957 0.15987 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16178 0.16726 0.20083 0.21398 0.22091 Eigenvalues --- 0.23014 0.23134 0.23237 0.23698 0.23952 Eigenvalues --- 0.24015 0.24233 0.24643 0.24928 0.24975 Eigenvalues --- 0.25352 0.25818 0.25864 0.26212 0.26875 Eigenvalues --- 0.28693 0.29760 0.33070 0.34147 0.34762 Eigenvalues --- 0.34887 0.35357 0.35518 0.35784 0.35870 Eigenvalues --- 0.35898 0.35942 0.35948 0.36113 0.36351 Eigenvalues --- 0.36455 0.36572 0.36996 0.37981 0.40936 Eigenvalues --- 0.41214 0.41446 0.42017 0.42852 0.42999 Eigenvalues --- 0.43769 0.44892 0.45520 0.46261 0.46321 Eigenvalues --- 0.46685 0.47295 0.47515 0.47786 0.50042 Eigenvalues --- 0.50322 0.52262 0.52460 0.52657 0.53285 Eigenvalues --- 0.53825 0.54831 0.55041 0.57073 0.57847 Eigenvalues --- 0.60969 0.66978 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.82076421D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44026015D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 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2.04279 A45 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13758 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 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D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 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0.00000 -0.00007 -0.00007 0.06400 D82 -3.07645 -0.00000 0.00000 -0.00007 -0.00007 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-8.581886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233554 5.343869 7.762158 2 9 0 -0.194151 7.364191 1.411665 3 9 0 2.990881 10.101071 4.849359 4 8 0 2.755054 5.899291 5.089556 5 1 0 1.811875 5.708080 5.018064 6 7 0 4.878219 6.224153 1.533828 7 7 0 4.822142 8.232184 2.564833 8 7 0 4.703252 7.230550 3.464203 9 7 0 1.900227 7.716738 8.766762 10 7 0 -0.130832 9.169714 15.926172 11 6 0 4.928093 7.576326 1.427604 12 6 0 4.727052 6.045469 2.830635 13 6 0 4.437074 7.514206 4.849664 14 6 0 2.941350 7.292354 5.172519 15 6 0 2.057298 8.057095 4.145944 16 6 0 1.276685 7.346053 3.235631 17 6 0 0.554561 8.056618 2.294466 18 6 0 0.537539 9.448254 2.270523 19 6 0 1.343632 10.155469 3.146268 20 6 0 2.095160 9.442857 4.036699 21 6 0 2.586664 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795493 5.502637 9.373627 24 6 0 1.660196 6.848034 9.749152 25 6 0 1.278864 7.323873 11.084070 26 6 0 1.083570 6.438354 12.146915 27 6 0 0.720923 6.909008 13.395057 28 6 0 0.549524 8.281514 13.593650 29 6 0 0.744480 9.176060 12.536874 30 6 0 1.106551 8.695398 11.293645 31 6 0 0.174132 8.771633 14.881314 32 1 0 5.052616 8.090706 0.489242 33 1 0 4.634936 5.108491 3.351424 34 1 0 1.258523 6.267423 3.203589 35 1 0 -0.148540 9.934255 1.583078 36 1 0 2.594665 8.895070 6.619307 37 1 0 1.646912 4.628549 9.985838 38 1 0 1.216511 5.374955 12.012035 39 1 0 0.571381 6.221779 14.214409 40 1 0 0.611134 10.235987 12.695458 41 1 0 1.258905 9.376382 10.469802 42 1 0 4.715254 8.544917 5.033071 43 1 0 5.022926 6.850476 5.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092547 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936661 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823580 5.200342 5.439235 4.154102 4.669979 7 N 6.485009 5.219809 3.473515 4.011167 4.631539 8 N 5.303904 5.311810 3.618115 2.865222 3.618351 9 N 2.598238 7.655597 4.713874 4.189951 4.253850 10 N 9.320866 14.626512 11.545922 11.681450 11.607921 11 C 7.236780 5.126660 4.672851 4.576508 5.108088 12 C 5.570431 5.288738 4.851540 3.002144 3.660183 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623908 2.777720 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045736 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694598 22 C 1.766739 6.670954 4.151624 2.852400 2.983514 23 C 1.677479 8.415279 6.560758 4.408102 4.360436 24 C 2.557224 8.556793 6.030003 4.879617 4.868849 25 C 3.983334 9.784008 7.036721 6.335833 6.300104 26 C 4.663309 10.850592 8.384966 7.272604 7.203071 27 C 6.038813 12.026896 9.400581 8.610375 8.532667 28 C 6.743294 12.239089 9.259246 9.102691 9.041945 29 C 6.300869 11.310800 8.062249 8.381061 8.348576 30 C 4.997428 10.055719 6.859697 7.001893 6.986019 31 C 8.165363 13.547988 10.504361 10.525684 10.457114 32 H 8.269676 5.376547 5.225222 5.589631 6.057190 33 H 5.027585 5.671942 5.465581 2.679631 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186386 7.624838 5.178450 5.086391 38 H 4.369988 10.877264 8.762904 7.110750 7.027166 39 H 6.720497 12.876389 10.421470 9.388044 9.293840 40 H 7.134600 11.671319 8.200163 9.014049 8.993669 41 H 4.954033 9.392025 5.925731 6.578425 6.594214 42 H 4.884001 6.213772 2.329984 3.293161 4.059247 43 H 3.905060 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312689 13 C 3.585193 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189816 2.854649 4.635997 12.033271 16 C 4.138338 3.715570 3.436123 5.578496 12.897933 17 C 4.757154 4.279739 4.388884 6.619436 13.694238 18 C 5.457019 4.463548 4.867879 6.859751 13.674833 19 C 5.527071 4.017104 4.465790 6.152004 12.902391 20 C 4.936581 3.326942 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808968 2.298151 7.752034 24 C 8.845136 7.970458 6.993360 1.333174 6.837658 25 C 10.265079 9.271313 8.354491 2.431122 5.370319 26 C 11.273103 10.440835 9.440294 3.704947 4.818495 27 C 12.587330 11.656094 10.704401 4.843997 3.498975 28 C 12.977274 11.827616 10.998349 5.044029 2.586976 29 C 12.118935 10.814797 10.088125 4.204655 3.500507 30 C 10.751119 9.498018 8.739691 2.823621 4.818340 31 C 14.379619 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603595 14.047433 34 H 3.986499 4.119183 3.586319 5.784565 13.123176 35 H 6.247847 5.344957 5.864173 7.792313 14.363468 36 H 6.181465 4.673310 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657894 3.329748 7.685709 38 H 11.132029 10.507804 9.416264 4.059953 5.615692 39 H 13.392012 12.562775 11.561008 5.803240 3.480454 40 H 12.604952 11.152460 10.535376 4.841800 3.482092 41 H 10.143353 8.746106 8.096082 2.462937 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938785 43 H 4.000180 3.234102 2.078037 4.614236 11.875201 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248785 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081025 3.709525 3.552666 2.554511 1.394133 17 C 4.484407 4.662819 4.679439 3.816287 2.384573 18 C 4.846812 5.426296 5.059534 4.341405 2.786072 19 C 4.738581 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771618 5.504610 3.565838 2.556293 3.607200 23 C 8.789348 7.190234 5.611649 4.708012 5.824299 24 C 8.969822 7.610230 5.670963 4.773294 5.745907 25 C 10.326080 9.035680 6.991304 6.140951 7.020054 26 C 11.444604 10.011114 8.102673 7.267933 8.220948 27 C 12.702973 11.331451 9.338082 8.525689 9.415417 28 C 12.949202 11.759853 9.599953 8.809922 9.569895 29 C 11.978216 10.948633 8.688510 7.912542 8.566404 30 C 10.639327 9.578763 7.349319 6.542416 7.238852 31 C 14.318911 13.167381 10.972137 10.203257 10.922684 32 H 1.077320 3.125877 4.441230 5.198836 4.727001 33 H 3.142807 1.075935 2.841010 3.309664 3.996217 34 H 4.281715 3.495576 3.790411 2.785512 2.174627 35 H 5.599661 6.360067 6.128219 5.423205 3.867523 36 H 5.842752 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917819 6.518612 5.651500 6.784371 38 H 11.430313 9.852492 8.139286 7.309614 8.353214 39 H 13.576380 12.119860 10.213344 9.408435 10.341678 40 H 12.356151 11.481113 9.143434 8.407704 8.940534 41 H 9.922927 9.026622 6.719703 5.935908 6.509157 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271090 2.989936 22 C 4.494305 5.664444 6.081474 5.487697 4.281426 23 C 6.429801 7.627401 8.222191 7.786721 6.640628 24 C 6.543780 7.632525 7.996961 7.391712 6.289231 25 C 7.848470 8.849783 9.096217 8.427979 7.404180 26 C 8.959475 9.998468 10.339282 9.741469 8.707810 27 C 10.183998 11.160994 11.412127 10.768702 9.792231 28 C 10.425565 11.301423 11.383086 10.643782 9.750540 29 C 9.494488 10.305151 10.272044 9.460534 8.610953 30 C 8.171981 9.038692 9.072337 8.280566 7.362019 31 C 11.784304 12.612878 12.634157 11.874090 11.033883 32 H 4.728088 4.846906 5.040022 5.007954 4.812412 33 H 4.037071 5.143741 6.065522 6.028828 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286095 8.491294 9.164406 8.798780 7.666208 38 H 8.995227 10.102506 10.580634 10.073296 8.995879 39 H 11.058707 12.060346 12.372053 11.771747 10.783461 40 H 9.913779 10.627016 10.454913 9.577581 8.820743 41 H 7.513706 8.311076 8.231264 7.365344 6.487569 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619747 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204152 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502510 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669686 7.266774 8.715787 34 H 3.878634 4.599906 6.240401 6.583528 7.951005 35 H 6.010247 7.079617 9.171214 8.915215 9.955924 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936768 6.178811 5.902700 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526465 5.232360 5.432896 6.754632 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840697 11.518343 33 H 9.578172 10.928674 11.474401 10.772802 9.401823 34 H 8.946670 10.225784 10.607197 9.789516 8.447909 35 H 11.195270 12.224194 12.143834 11.016261 9.869404 36 H 6.234846 7.305213 7.293868 6.206427 4.909561 37 H 2.874543 4.204845 5.250212 5.291694 4.305997 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260358 9.410297 9.523981 8.513076 7.227736 43 H 7.753011 9.007041 9.373245 8.572304 7.246841 31 32 33 34 35 31 C 0.000000 32 H 15.211673 0.000000 33 H 12.894019 4.154534 0.000000 34 H 11.992340 5.008711 3.572834 0.000000 35 H 13.352861 5.625582 7.021160 4.248710 0.000000 36 H 8.610166 6.653287 5.401847 4.511866 5.828266 37 H 6.580266 10.666334 7.292056 6.988251 10.098541 38 H 4.566917 12.444508 9.314656 8.853643 11.463583 39 H 2.665394 14.558660 11.651452 11.032335 13.185268 40 H 2.667071 13.165132 11.392680 10.308453 11.142403 41 H 4.583000 10.754385 8.960122 7.903384 9.014765 42 H 10.847169 4.578920 3.826672 4.525812 6.122843 43 H 10.749342 5.144599 2.779297 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103928 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020154 8.425901 10.337583 8.855263 43 H 3.371978 6.051347 7.701107 9.821716 9.108198 41 42 43 41 H 0.000000 42 H 6.495824 0.000000 43 H 6.739882 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760629693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408713344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000069 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 933 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000204 -0.000000604 2 9 -0.000001799 0.000002728 0.000000653 3 9 0.000000828 -0.000000070 0.000000300 4 8 -0.000001530 0.000000088 -0.000000570 5 1 -0.000001742 0.000000667 -0.000000336 6 7 -0.000002384 -0.000000349 -0.000001197 7 7 -0.000000955 -0.000000551 -0.000000629 8 7 -0.000001239 -0.000000750 -0.000000912 9 7 0.000000623 -0.000000246 0.000000098 10 7 0.000003715 -0.000000765 0.000001057 11 6 -0.000001696 -0.000000386 -0.000000846 12 6 -0.000002240 -0.000000536 -0.000001062 13 6 -0.000000684 -0.000000857 -0.000000659 14 6 -0.000000729 -0.000000130 -0.000000245 15 6 -0.000000554 0.000000774 0.000000133 16 6 -0.000001292 0.000001399 0.000000177 17 6 -0.000001111 0.000002112 0.000000633 18 6 -0.000000284 0.000002055 0.000000933 19 6 0.000000387 0.000001271 0.000000865 20 6 0.000000341 0.000000830 0.000000508 21 6 0.000000052 -0.000000184 -0.000000165 22 6 -0.000000061 -0.000000251 -0.000000117 23 6 -0.000000526 -0.000000387 -0.000000378 24 6 0.000000416 -0.000000363 0.000000023 25 6 0.000001125 -0.000000430 0.000000188 26 6 0.000000897 -0.000000585 0.000000072 27 6 0.000001589 -0.000000650 0.000000268 28 6 0.000002470 -0.000000637 0.000000607 29 6 0.000002641 -0.000000495 0.000000818 30 6 0.000001990 -0.000000424 0.000000574 31 6 0.000003095 -0.000000667 0.000000939 32 1 -0.000001641 -0.000000219 -0.000000768 33 1 -0.000002592 -0.000000656 -0.000001343 34 1 -0.000001937 0.000001414 -0.000000052 35 1 -0.000000217 0.000002670 0.000001254 36 1 0.000000700 -0.000000163 0.000000192 37 1 -0.000000851 -0.000000432 -0.000000532 38 1 0.000000238 -0.000000653 -0.000000244 39 1 0.000001410 -0.000000778 0.000000173 40 1 0.000003343 -0.000000435 0.000001101 41 1 0.000002145 -0.000000296 0.000000690 42 1 0.000000009 -0.000001072 -0.000000549 43 1 -0.000000872 -0.000001389 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003715 RMS 0.000001151 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 0.000000029 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 50 117 DE= 3.32D-11 DEPred=-8.58D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00333 0.00514 0.00614 0.00957 Eigenvalues --- 0.01183 0.01320 0.01492 0.01630 0.01704 Eigenvalues --- 0.01851 0.01880 0.01948 0.02061 0.02119 Eigenvalues --- 0.02141 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02297 Eigenvalues --- 0.02308 0.02458 0.02482 0.02506 0.02509 Eigenvalues --- 0.02734 0.03745 0.04733 0.05297 0.05529 Eigenvalues --- 0.05725 0.06436 0.06536 0.07292 0.07423 Eigenvalues --- 0.07953 0.08369 0.09135 0.11870 0.12778 Eigenvalues --- 0.14163 0.15709 0.15815 0.15955 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16134 Eigenvalues --- 0.16178 0.16715 0.20078 0.21369 0.22090 Eigenvalues --- 0.23014 0.23133 0.23229 0.23697 0.23962 Eigenvalues --- 0.24019 0.24239 0.24646 0.24931 0.24974 Eigenvalues --- 0.25358 0.25814 0.25864 0.26212 0.26876 Eigenvalues --- 0.28690 0.29761 0.33070 0.34146 0.34767 Eigenvalues --- 0.34885 0.35375 0.35519 0.35785 0.35870 Eigenvalues --- 0.35898 0.35942 0.35948 0.36115 0.36351 Eigenvalues --- 0.36456 0.36572 0.37015 0.38045 0.40933 Eigenvalues --- 0.41207 0.41453 0.42092 0.42853 0.43000 Eigenvalues --- 0.43768 0.44894 0.45524 0.46265 0.46320 Eigenvalues --- 0.46686 0.47298 0.47516 0.47790 0.50034 Eigenvalues --- 0.50323 0.52289 0.52500 0.52667 0.53284 Eigenvalues --- 0.53829 0.54867 0.55034 0.57069 0.57858 Eigenvalues --- 0.60965 0.66996 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.75285786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07390609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13758 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76899 D7 1.31453 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00001 0.00001 1.75923 D21 -0.34835 0.00000 0.00000 0.00001 0.00001 -0.34834 D22 -2.44096 0.00000 0.00000 0.00001 0.00001 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00001 0.00001 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08798 0.00000 0.00000 0.00008 0.00008 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06400 0.00000 0.00000 0.00008 0.00008 0.06408 D82 -3.07652 0.00000 0.00000 0.00008 0.00008 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.531234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762153 2 9 0 -0.194135 7.364227 1.411637 3 9 0 2.990894 10.101069 4.849365 4 8 0 2.755025 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018056 6 7 0 4.878220 6.224134 1.533839 7 7 0 4.822159 8.232166 2.564846 8 7 0 4.703247 7.230532 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169708 15.926185 11 6 0 4.928112 7.576307 1.427617 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437063 7.514190 4.849673 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276686 7.346072 3.235616 17 6 0 0.554577 8.056646 2.294447 18 6 0 0.537569 9.448282 2.270506 19 6 0 1.343661 10.155487 3.146259 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744402 9.176051 12.536860 30 6 0 1.106467 8.695390 11.293628 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052651 8.090686 0.489256 33 1 0 4.634904 5.108474 3.351432 34 1 0 1.258514 6.267442 3.203572 35 1 0 -0.148498 9.934291 1.583055 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646882 4.628551 9.985834 38 1 0 1.216665 5.374967 12.012072 39 1 0 0.571544 6.221787 14.214451 40 1 0 0.610993 10.235971 12.695429 41 1 0 1.258752 9.376370 10.469768 42 1 0 4.715252 8.544899 5.033082 43 1 0 5.022904 6.850455 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200339 5.439240 4.154102 4.669982 7 N 6.485005 5.219809 3.473523 4.011169 4.631543 8 N 5.303896 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655612 4.713873 4.189950 4.253853 10 N 9.320865 14.626547 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672858 4.576510 5.108093 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415300 6.560757 4.408101 4.360442 24 C 2.557224 8.556815 6.030002 4.879617 4.868853 25 C 3.983333 9.784034 7.036721 6.335832 6.300108 26 C 4.663308 10.850652 8.384961 7.272604 7.203089 27 C 6.038812 12.026956 9.400577 8.610376 8.532683 28 C 6.743293 12.239120 9.259248 9.102690 9.041949 29 C 6.300868 11.310797 8.062255 8.381060 8.348568 30 C 4.997427 10.055710 6.859703 7.001891 6.986009 31 C 8.165362 13.548021 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225231 5.589634 6.057196 33 H 5.027573 5.671934 5.465582 2.679626 3.332693 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057745 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086397 38 H 4.369987 10.877350 8.762894 7.110750 7.027195 39 H 6.720496 12.876470 10.421464 9.388045 9.293864 40 H 7.134598 11.671294 8.200174 9.014047 8.993654 41 H 4.954032 9.391982 5.925743 6.578422 6.594191 42 H 4.883993 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636003 12.033283 16 C 4.138337 3.715572 3.436121 5.578507 12.897954 17 C 4.757154 4.279741 4.388882 6.619450 13.694267 18 C 5.457019 4.463551 4.867877 6.859764 13.674864 19 C 5.527073 4.017108 4.465789 6.152014 12.902415 20 C 4.936584 3.326948 3.467593 5.038952 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993352 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440815 9.440269 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814809 10.088133 4.204657 3.500507 30 C 10.751125 9.498031 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986496 4.119184 3.586316 5.784575 13.123195 35 H 6.247846 5.344958 5.864171 7.792329 14.363505 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132000 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562748 11.560975 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426293 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789344 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326077 9.035671 6.991294 6.140951 7.020063 26 C 11.444588 10.011090 8.102643 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415436 28 C 12.949200 11.759844 9.599943 8.809922 9.569906 29 C 11.978226 10.948638 8.688519 7.912545 8.566406 30 C 10.639337 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360063 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628022 7.917810 6.518602 5.651500 6.784380 38 H 11.430285 9.852456 8.139239 7.309607 8.353239 39 H 13.576359 12.119830 10.213306 9.408431 10.341703 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026640 6.719735 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664454 6.081483 5.487703 4.281430 23 C 6.429815 7.627419 8.222209 7.786733 6.640635 24 C 6.543794 7.632543 7.996980 7.391725 6.289238 25 C 7.848487 8.849804 9.096239 8.427994 7.404189 26 C 8.959511 9.998517 10.339330 9.741501 8.707827 27 C 10.184033 11.161042 11.412175 10.768735 9.792249 28 C 10.425584 11.301448 11.383113 10.643803 9.750552 29 C 9.494487 10.305150 10.272046 9.460538 8.610957 30 C 8.171976 9.038686 9.072333 8.280565 7.362020 31 C 11.784324 12.612906 12.634186 11.874112 11.033896 32 H 4.728092 4.846911 5.040028 5.007962 4.812420 33 H 4.037064 5.143734 6.065516 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286110 8.491313 9.164424 8.798792 7.666215 38 H 8.995278 10.102574 10.580699 10.073338 8.995900 39 H 11.058755 12.060410 12.372116 11.771789 10.783483 40 H 9.913765 10.626998 10.454897 9.577574 8.820742 41 H 7.513680 8.311042 8.231232 7.365325 6.487561 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290970 6.669673 7.266762 8.715775 34 H 3.878636 4.599914 6.240416 6.583542 7.951021 35 H 6.010251 7.079628 9.171234 8.915236 9.955950 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232342 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518355 33 H 9.578146 10.928649 11.474388 10.772803 9.401825 34 H 8.946707 10.225820 10.607214 9.789514 8.447903 35 H 11.195327 12.224253 12.143867 11.016263 9.869400 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250207 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523971 8.513089 7.227753 43 H 7.752964 9.006998 9.373227 8.572313 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992359 5.008713 3.572825 0.000000 35 H 13.352897 5.625587 7.021154 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292043 6.988267 10.098563 38 H 4.566918 12.444485 9.314616 8.853696 11.463660 39 H 2.665394 14.558643 11.651418 11.032383 13.185345 40 H 2.667071 13.165152 11.392690 10.308437 11.142383 41 H 4.583000 10.754407 8.960137 7.903356 9.014727 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425846 10.337538 8.855294 43 H 3.371978 6.051331 7.701034 9.821657 9.108225 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757327214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405410895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000073 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000252 -0.000000512 2 9 -0.000001813 0.000002715 0.000000662 3 9 0.000000926 0.000000023 0.000000373 4 8 -0.000001582 0.000000067 -0.000000581 5 1 -0.000001695 0.000000656 -0.000000340 6 7 -0.000002478 -0.000000352 -0.000001139 7 7 -0.000000934 -0.000000584 -0.000000667 8 7 -0.000001260 -0.000000698 -0.000000848 9 7 0.000000659 -0.000000301 0.000000117 10 7 0.000003686 -0.000000759 0.000001068 11 6 -0.000001666 -0.000000357 -0.000000845 12 6 -0.000002151 -0.000000584 -0.000001166 13 6 -0.000000667 -0.000000891 -0.000000726 14 6 -0.000000709 -0.000000002 -0.000000336 15 6 -0.000000548 0.000000652 0.000000170 16 6 -0.000001240 0.000001408 0.000000233 17 6 -0.000001129 0.000002049 0.000000584 18 6 -0.000000302 0.000002072 0.000000929 19 6 0.000000390 0.000001496 0.000000838 20 6 0.000000193 0.000000650 0.000000446 21 6 -0.000000005 -0.000000145 -0.000000049 22 6 -0.000000089 -0.000000202 -0.000000136 23 6 -0.000000489 -0.000000354 -0.000000405 24 6 0.000000408 -0.000000374 -0.000000041 25 6 0.000001104 -0.000000465 0.000000211 26 6 0.000000899 -0.000000596 0.000000039 27 6 0.000001545 -0.000000688 0.000000279 28 6 0.000002446 -0.000000615 0.000000666 29 6 0.000002686 -0.000000464 0.000000799 30 6 0.000002013 -0.000000404 0.000000580 31 6 0.000003143 -0.000000692 0.000000895 32 1 -0.000001655 -0.000000215 -0.000000757 33 1 -0.000002567 -0.000000639 -0.000001338 34 1 -0.000001918 0.000001433 -0.000000034 35 1 -0.000000206 0.000002649 0.000001265 36 1 0.000000698 -0.000000204 0.000000176 37 1 -0.000000841 -0.000000408 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000235 39 1 0.000001388 -0.000000774 0.000000155 40 1 0.000003361 -0.000000436 0.000001104 41 1 0.000002169 -0.000000301 0.000000708 42 1 0.000000003 -0.000001099 -0.000000549 43 1 -0.000000877 -0.000001380 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 50 118 DE= -2.05D-11 DEPred=-1.53D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00334 0.00517 0.00615 0.00957 Eigenvalues --- 0.01183 0.01319 0.01485 0.01632 0.01696 Eigenvalues --- 0.01850 0.01885 0.01949 0.02062 0.02119 Eigenvalues --- 0.02143 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02298 Eigenvalues --- 0.02306 0.02456 0.02481 0.02506 0.02509 Eigenvalues --- 0.02733 0.03751 0.04736 0.05293 0.05530 Eigenvalues --- 0.05718 0.06440 0.06534 0.07291 0.07415 Eigenvalues --- 0.07951 0.08369 0.09142 0.11883 0.12779 Eigenvalues --- 0.14211 0.15716 0.15805 0.15957 0.15987 Eigenvalues --- 0.16003 0.16006 0.16022 0.16077 0.16136 Eigenvalues --- 0.16178 0.16714 0.20086 0.21405 0.22092 Eigenvalues --- 0.23015 0.23139 0.23242 0.23704 0.23961 Eigenvalues --- 0.24030 0.24252 0.24645 0.24929 0.24975 Eigenvalues --- 0.25359 0.25825 0.25867 0.26214 0.26879 Eigenvalues --- 0.28699 0.29769 0.33072 0.34145 0.34765 Eigenvalues --- 0.34889 0.35367 0.35518 0.35785 0.35870 Eigenvalues --- 0.35898 0.35942 0.35948 0.36118 0.36352 Eigenvalues --- 0.36455 0.36572 0.37010 0.38011 0.40933 Eigenvalues --- 0.41225 0.41457 0.42059 0.42855 0.43000 Eigenvalues --- 0.43771 0.44893 0.45539 0.46263 0.46329 Eigenvalues --- 0.46685 0.47298 0.47516 0.47786 0.50037 Eigenvalues --- 0.50319 0.52288 0.52480 0.52662 0.53288 Eigenvalues --- 0.53826 0.54851 0.55042 0.57073 0.57852 Eigenvalues --- 0.60972 0.67006 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.08267333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54518 0.45482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 0.00000 -0.00000 0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 0.00000 2.77336 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 0.00000 -0.00000 2.04115 R40 2.64061 0.00000 -0.00000 0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 0.00000 1.78884 A4 1.78506 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0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.585731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364211 1.411648 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755038 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224143 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130816 9.169711 15.926180 11 6 0 4.928104 7.576315 1.427612 12 6 0 4.727045 6.045460 2.830640 13 6 0 4.437067 7.514198 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145940 16 6 0 1.276686 7.346063 3.235622 17 6 0 0.554570 8.056633 2.294455 18 6 0 0.537555 9.448269 2.270513 19 6 0 1.343647 10.155479 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230702 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083617 6.438357 12.146927 27 6 0 0.720974 6.909010 13.395070 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744437 9.176055 12.536867 30 6 0 1.106505 8.695394 11.293636 31 6 0 0.174144 8.771630 14.881319 32 1 0 5.052637 8.090695 0.489250 33 1 0 4.634918 5.108481 3.351429 34 1 0 1.258518 6.267433 3.203579 35 1 0 -0.148517 9.934275 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646896 4.628550 9.985836 38 1 0 1.216595 5.374962 12.012055 39 1 0 0.571471 6.221783 14.214432 40 1 0 0.611058 10.235978 12.695443 41 1 0 1.258821 9.376376 10.469783 42 1 0 4.715252 8.544907 5.033077 43 1 0 5.022913 6.850465 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851541 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415291 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784023 7.036721 6.335832 6.300107 26 C 4.663308 10.850626 8.384963 7.272604 7.203081 27 C 6.038812 12.026930 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310800 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548007 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877312 8.762898 7.110750 7.027182 39 H 6.720497 12.876435 10.421467 9.388045 9.293853 40 H 7.134599 11.671307 8.200169 9.014048 8.993661 41 H 4.954032 9.392003 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463550 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440824 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363489 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132013 10.507786 9.416242 4.059950 5.615693 39 H 13.391999 12.562760 11.560990 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746122 8.096096 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738584 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020059 26 C 11.444595 10.011100 8.102656 7.267931 8.220959 27 C 12.702965 11.331439 9.338067 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978221 10.948635 8.688515 7.912543 8.566406 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430298 9.852472 8.139260 7.309610 8.353228 39 H 13.576369 12.119843 10.213322 9.408433 10.341692 40 H 12.356161 11.481120 9.143446 8.407707 8.940532 41 H 9.922940 9.026632 6.719720 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081479 5.487700 4.281428 23 C 6.429809 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849795 9.096230 8.427988 7.404185 26 C 8.959495 9.998495 10.339309 9.741487 8.707820 27 C 10.184018 11.161021 11.412154 10.768720 9.792241 28 C 10.425576 11.301438 11.383101 10.643794 9.750547 29 C 9.494488 10.305152 10.272046 9.460537 8.610955 30 C 8.171979 9.038689 9.072336 8.280566 7.362020 31 C 11.784316 12.612894 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007959 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491305 9.164417 8.798787 7.666212 38 H 8.995256 10.102544 10.580670 10.073319 8.995891 39 H 11.058734 12.060382 12.372088 11.771770 10.783474 40 H 9.913772 10.627007 10.454906 9.577578 8.820743 41 H 7.513693 8.311058 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878635 4.599911 6.240410 6.583537 7.951014 35 H 6.010249 7.079623 9.171225 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232350 5.432887 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518349 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946691 10.225804 10.607207 9.789516 8.447907 35 H 11.195302 12.224227 12.143853 11.016263 9.869403 36 H 6.234843 7.305211 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260338 9.410279 9.523975 8.513082 7.227745 43 H 7.752984 9.007017 9.373235 8.572308 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992352 5.008713 3.572829 0.000000 35 H 13.352881 5.625586 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988260 10.098554 38 H 4.566918 12.444495 9.314633 8.853673 11.463626 39 H 2.665394 14.558650 11.651432 11.032362 13.185311 40 H 2.667071 13.165144 11.392685 10.308445 11.142393 41 H 4.583000 10.754397 8.960130 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103935 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425870 10.337558 8.855280 43 H 3.371978 6.051337 7.701066 9.821683 9.108212 41 42 43 41 H 0.000000 42 H 6.495847 0.000000 43 H 6.739905 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758612728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406696403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000033 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000247 -0.000000570 2 9 -0.000001809 0.000002724 0.000000663 3 9 0.000000854 -0.000000034 0.000000317 4 8 -0.000001576 0.000000072 -0.000000582 5 1 -0.000001699 0.000000666 -0.000000338 6 7 -0.000002458 -0.000000366 -0.000001145 7 7 -0.000000931 -0.000000561 -0.000000662 8 7 -0.000001267 -0.000000715 -0.000000853 9 7 0.000000642 -0.000000281 0.000000113 10 7 0.000003690 -0.000000752 0.000001089 11 6 -0.000001675 -0.000000357 -0.000000842 12 6 -0.000002167 -0.000000584 -0.000001150 13 6 -0.000000669 -0.000000876 -0.000000702 14 6 -0.000000706 -0.000000082 -0.000000298 15 6 -0.000000567 0.000000774 0.000000128 16 6 -0.000001270 0.000001404 0.000000206 17 6 -0.000001124 0.000002045 0.000000601 18 6 -0.000000289 0.000002090 0.000000935 19 6 0.000000429 0.000001349 0.000000891 20 6 0.000000263 0.000000754 0.000000476 21 6 0.000000016 -0.000000154 -0.000000068 22 6 -0.000000070 -0.000000201 -0.000000151 23 6 -0.000000511 -0.000000357 -0.000000368 24 6 0.000000415 -0.000000374 -0.000000012 25 6 0.000001112 -0.000000462 0.000000204 26 6 0.000000903 -0.000000589 0.000000063 27 6 0.000001567 -0.000000647 0.000000282 28 6 0.000002446 -0.000000604 0.000000663 29 6 0.000002656 -0.000000497 0.000000827 30 6 0.000001990 -0.000000400 0.000000595 31 6 0.000003151 -0.000000714 0.000000832 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002576 -0.000000640 -0.000001341 34 1 -0.000001922 0.000001419 -0.000000038 35 1 -0.000000214 0.000002659 0.000001251 36 1 0.000000698 -0.000000192 0.000000177 37 1 -0.000000847 -0.000000423 -0.000000543 38 1 0.000000225 -0.000000642 -0.000000237 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000445 0.000001095 41 1 0.000002154 -0.000000299 0.000000694 42 1 0.000000004 -0.000001090 -0.000000551 43 1 -0.000000881 -0.000001380 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 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 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 50 119 DE= -3.00D-11 DEPred=-9.59D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00346 0.00517 0.00614 0.00956 Eigenvalues --- 0.01182 0.01319 0.01490 0.01630 0.01700 Eigenvalues --- 0.01851 0.01868 0.01948 0.02063 0.02119 Eigenvalues --- 0.02143 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02226 0.02254 0.02255 0.02261 0.02296 Eigenvalues --- 0.02311 0.02458 0.02480 0.02506 0.02509 Eigenvalues --- 0.02733 0.03749 0.04712 0.05282 0.05529 Eigenvalues --- 0.05706 0.06445 0.06524 0.07145 0.07406 Eigenvalues --- 0.07948 0.08369 0.09137 0.11848 0.12775 Eigenvalues --- 0.14049 0.15712 0.15789 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16077 0.16134 Eigenvalues --- 0.16178 0.16706 0.20085 0.21368 0.22091 Eigenvalues --- 0.23014 0.23136 0.23230 0.23694 0.23935 Eigenvalues --- 0.23997 0.24213 0.24640 0.24930 0.24974 Eigenvalues --- 0.25348 0.25814 0.25862 0.26212 0.26879 Eigenvalues --- 0.28693 0.29771 0.33051 0.34136 0.34764 Eigenvalues --- 0.34882 0.35327 0.35515 0.35784 0.35870 Eigenvalues --- 0.35898 0.35940 0.35947 0.36111 0.36351 Eigenvalues --- 0.36455 0.36571 0.37005 0.37908 0.40917 Eigenvalues --- 0.41189 0.41449 0.42031 0.42855 0.43000 Eigenvalues --- 0.43767 0.44894 0.45499 0.46233 0.46307 Eigenvalues --- 0.46684 0.47290 0.47513 0.47787 0.50022 Eigenvalues --- 0.50315 0.52276 0.52444 0.52657 0.53288 Eigenvalues --- 0.53674 0.54821 0.55017 0.57067 0.57855 Eigenvalues --- 0.60962 0.66950 1.28805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.93181757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.84215594D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 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0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 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-3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06408 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.077499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411640 3 9 0 2.990894 10.101069 4.849365 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437064 7.514191 4.849672 14 6 0 2.941336 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554576 8.056644 2.294449 18 6 0 0.537566 9.448280 2.270508 19 6 0 1.343659 10.155486 3.146261 20 6 0 2.095174 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744406 9.176051 12.536860 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052648 8.090688 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148502 9.934289 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216655 5.374966 12.012070 39 1 0 0.571534 6.221787 14.214448 40 1 0 0.611002 10.235972 12.695431 41 1 0 1.258762 9.376371 10.469770 42 1 0 4.715253 8.544900 5.033081 43 1 0 5.022906 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189951 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850647 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310796 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027575 5.671936 5.465582 2.679626 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877343 8.762894 7.110750 7.027193 39 H 6.720496 12.876464 10.421465 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897952 17 C 4.757154 4.279740 4.388882 6.619449 13.694264 18 C 5.457019 4.463551 4.867877 6.859763 13.674861 19 C 5.527074 4.017108 4.465790 6.152012 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123193 35 H 6.247847 5.344958 5.864172 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132002 10.507773 9.416227 4.059949 5.615693 39 H 13.391991 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948638 8.688519 7.912545 8.566405 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790410 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852459 8.139242 7.309607 8.353237 39 H 13.576361 12.119832 10.213308 9.408431 10.341701 40 H 12.356168 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429814 7.627417 8.222207 7.786731 6.640634 24 C 6.543793 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959508 9.998513 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643800 9.750551 29 C 9.494486 10.305149 10.272044 9.460537 8.610956 30 C 8.171976 9.038685 9.072332 8.280564 7.362019 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995275 10.102569 10.580694 10.073334 8.995898 39 H 11.058751 12.060405 12.372111 11.771786 10.783481 40 H 9.913765 10.626998 10.454897 9.577573 8.820741 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951019 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225817 10.607213 9.789514 8.447903 35 H 11.195322 12.224248 12.143863 11.016261 9.869399 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513089 7.227752 43 H 7.752967 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008713 3.572826 0.000000 35 H 13.352893 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444487 9.314619 8.853693 11.463654 39 H 2.665394 14.558644 11.651421 11.032379 13.185339 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425850 10.337541 8.855292 43 H 3.371978 6.051332 7.701039 9.821661 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757703191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405786871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2310. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2310. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1963 732. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000262 -0.000000527 2 9 -0.000001809 0.000002722 0.000000670 3 9 0.000000924 0.000000028 0.000000378 4 8 -0.000001582 0.000000072 -0.000000583 5 1 -0.000001699 0.000000654 -0.000000337 6 7 -0.000002487 -0.000000359 -0.000001135 7 7 -0.000000939 -0.000000582 -0.000000665 8 7 -0.000001272 -0.000000699 -0.000000838 9 7 0.000000644 -0.000000298 0.000000110 10 7 0.000003687 -0.000000758 0.000001073 11 6 -0.000001654 -0.000000357 -0.000000841 12 6 -0.000002143 -0.000000582 -0.000001178 13 6 -0.000000668 -0.000000893 -0.000000725 14 6 -0.000000693 -0.000000006 -0.000000340 15 6 -0.000000558 0.000000663 0.000000155 16 6 -0.000001248 0.000001412 0.000000229 17 6 -0.000001125 0.000002057 0.000000584 18 6 -0.000000295 0.000002083 0.000000940 19 6 0.000000390 0.000001445 0.000000838 20 6 0.000000190 0.000000669 0.000000429 21 6 -0.000000001 -0.000000156 -0.000000040 22 6 -0.000000079 -0.000000189 -0.000000130 23 6 -0.000000495 -0.000000355 -0.000000397 24 6 0.000000420 -0.000000374 -0.000000043 25 6 0.000001105 -0.000000466 0.000000212 26 6 0.000000901 -0.000000599 0.000000044 27 6 0.000001552 -0.000000687 0.000000282 28 6 0.000002442 -0.000000610 0.000000676 29 6 0.000002679 -0.000000468 0.000000796 30 6 0.000002006 -0.000000398 0.000000580 31 6 0.000003145 -0.000000695 0.000000886 32 1 -0.000001654 -0.000000215 -0.000000756 33 1 -0.000002569 -0.000000640 -0.000001338 34 1 -0.000001916 0.000001430 -0.000000031 35 1 -0.000000201 0.000002646 0.000001266 36 1 0.000000696 -0.000000200 0.000000173 37 1 -0.000000842 -0.000000412 -0.000000551 38 1 0.000000212 -0.000000635 -0.000000235 39 1 0.000001393 -0.000000774 0.000000156 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002165 -0.000000303 0.000000704 42 1 0.000000004 -0.000001097 -0.000000549 43 1 -0.000000879 -0.000001379 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000013 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 50 120 DE= -4.09D-12 DEPred=-2.08D-12 R= 1.97D+00 Trust test= 1.97D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00339 0.00519 0.00616 0.00954 Eigenvalues --- 0.01181 0.01319 0.01488 0.01630 0.01695 Eigenvalues --- 0.01851 0.01876 0.01949 0.02062 0.02119 Eigenvalues --- 0.02144 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02227 0.02254 0.02255 0.02261 0.02296 Eigenvalues --- 0.02307 0.02457 0.02481 0.02506 0.02509 Eigenvalues --- 0.02734 0.03749 0.04664 0.05291 0.05530 Eigenvalues --- 0.05721 0.06444 0.06532 0.07145 0.07421 Eigenvalues --- 0.07948 0.08370 0.09139 0.11874 0.12777 Eigenvalues --- 0.14166 0.15712 0.15801 0.15957 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16135 Eigenvalues --- 0.16179 0.16708 0.20088 0.21398 0.22092 Eigenvalues --- 0.23014 0.23140 0.23238 0.23701 0.23955 Eigenvalues --- 0.24020 0.24233 0.24643 0.24931 0.24975 Eigenvalues --- 0.25357 0.25822 0.25865 0.26215 0.26880 Eigenvalues --- 0.28698 0.29775 0.33054 0.34145 0.34764 Eigenvalues --- 0.34887 0.35348 0.35514 0.35784 0.35870 Eigenvalues --- 0.35898 0.35941 0.35948 0.36115 0.36352 Eigenvalues --- 0.36456 0.36571 0.37014 0.37939 0.40930 Eigenvalues --- 0.41213 0.41443 0.42052 0.42858 0.43000 Eigenvalues --- 0.43759 0.44895 0.45522 0.46254 0.46314 Eigenvalues --- 0.46683 0.47294 0.47514 0.47786 0.50016 Eigenvalues --- 0.50316 0.52295 0.52493 0.52647 0.53291 Eigenvalues --- 0.53691 0.54863 0.55032 0.57063 0.57847 Eigenvalues --- 0.60962 0.66972 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.64118242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40554708D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 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0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.510968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233545 5.343869 7.762156 2 9 0 -0.194147 7.364202 1.411657 3 9 0 2.990885 10.101070 4.849361 4 8 0 2.755046 5.899291 5.089554 5 1 0 1.811866 5.708083 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822147 8.232179 2.564837 8 7 0 4.703250 7.230545 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130824 9.169712 15.926176 11 6 0 4.928099 7.576320 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276686 7.346059 3.235627 17 6 0 0.554566 8.056627 2.294461 18 6 0 0.537548 9.448262 2.270518 19 6 0 1.343641 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083596 6.438355 12.146921 27 6 0 0.720950 6.909009 13.395064 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744456 9.176057 12.536870 30 6 0 1.106526 8.695396 11.293640 31 6 0 0.174138 8.771631 14.881316 32 1 0 5.052627 8.090700 0.489246 33 1 0 4.634926 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148528 9.934266 1.583071 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646903 4.628550 9.985836 38 1 0 1.216557 5.374959 12.012046 39 1 0 0.571430 6.221781 14.214421 40 1 0 0.611092 10.235982 12.695449 41 1 0 1.258859 9.376379 10.469791 42 1 0 4.715254 8.544912 5.033074 43 1 0 5.022919 6.850470 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200341 5.439237 4.154102 4.669980 7 N 6.485008 5.219809 3.473518 4.011168 4.631540 8 N 5.303902 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320866 14.626522 11.545923 11.681450 11.607923 11 C 7.236779 5.126660 4.672853 4.576509 5.108089 12 C 5.570429 5.288736 4.851541 3.002144 3.660183 13 C 4.248349 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415285 6.560757 4.408101 4.360437 24 C 2.557224 8.556799 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335832 6.300105 26 C 4.663309 10.850609 8.384964 7.272604 7.203076 27 C 6.038812 12.026914 9.400580 8.610375 8.532671 28 C 6.743294 12.239098 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055716 6.859699 7.001892 6.986016 31 C 8.165363 13.547997 10.504361 10.525684 10.457116 32 H 8.269676 5.376549 5.225224 5.589632 6.057192 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102511 2.178105 3.367574 3.651526 37 H 2.408440 9.186393 7.624838 5.178450 5.086392 38 H 4.369988 10.877289 8.762901 7.110750 7.027174 39 H 6.720497 12.876413 10.421469 9.388044 9.293847 40 H 7.134599 11.671311 8.200166 9.014048 8.993665 41 H 4.954032 9.392012 5.925735 6.578424 6.594207 42 H 4.883999 6.213771 2.329985 3.293162 4.059247 43 H 3.905056 6.636986 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439032 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259158 3.189818 2.854649 4.635998 12.033274 16 C 4.138338 3.715571 3.436123 5.578499 12.897939 17 C 4.757155 4.279740 4.388884 6.619440 13.694246 18 C 5.457019 4.463550 4.867878 6.859754 13.674842 19 C 5.527072 4.017105 4.465790 6.152006 12.902398 20 C 4.936582 3.326944 3.467592 5.038948 12.099146 21 C 5.697706 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808965 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354488 2.431122 5.370319 26 C 11.273097 10.440829 9.440287 3.704946 4.818495 27 C 12.587325 11.656089 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986498 4.119184 3.586319 5.784568 13.123181 35 H 6.247847 5.344958 5.864173 7.792317 14.363478 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657892 3.329748 7.685708 38 H 11.132020 10.507794 9.416252 4.059951 5.615692 39 H 13.392005 12.562767 11.560998 5.803240 3.480454 40 H 12.604956 11.152467 10.535382 4.841801 3.482092 41 H 10.143358 8.746115 8.096090 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982711 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709524 3.552665 2.554511 1.394133 17 C 4.484409 4.662818 4.679439 3.816287 2.384573 18 C 4.846814 5.426296 5.059533 4.341405 2.786072 19 C 4.738583 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969822 7.610227 5.670960 4.773294 5.745910 25 C 10.326080 9.035677 6.991301 6.140951 7.020057 26 C 11.444599 10.011107 8.102664 7.267932 8.220954 27 C 12.702968 11.331445 9.338074 8.525688 9.415422 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688513 7.912543 8.566405 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922688 32 H 1.077320 3.125877 4.441230 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281716 3.495575 3.790411 2.785512 2.174627 35 H 5.599662 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518609 5.651500 6.784374 38 H 11.430305 9.852481 8.139272 7.309612 8.353221 39 H 13.576374 12.119851 10.213332 9.408434 10.341685 40 H 12.356157 11.481117 9.143441 8.407706 8.940532 41 H 9.922934 9.026628 6.719713 5.935909 6.509153 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494307 5.664447 6.081477 5.487698 4.281427 23 C 6.429805 7.627406 8.222196 7.786724 6.640630 24 C 6.543784 7.632530 7.996966 7.391716 6.289233 25 C 7.848475 8.849789 9.096223 8.427983 7.404182 26 C 8.959485 9.998482 10.339296 9.741478 8.707815 27 C 10.184008 11.161008 11.412141 10.768711 9.792236 28 C 10.425571 11.301430 11.383093 10.643788 9.750544 29 C 9.494487 10.305150 10.272044 9.460535 8.610954 30 C 8.171979 9.038690 9.072335 8.280565 7.362019 31 C 11.784310 12.612886 12.634165 11.874097 11.033886 32 H 4.728090 4.846908 5.040025 5.007957 4.812415 33 H 4.037069 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286099 8.491299 9.164411 8.798783 7.666210 38 H 8.995242 10.102526 10.580653 10.073308 8.995885 39 H 11.058721 12.060365 12.372071 11.771759 10.783468 40 H 9.913774 10.627010 10.454908 9.577579 8.820742 41 H 7.513698 8.311065 8.231254 7.365338 6.487567 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732738 9.810160 9.939753 11.272960 33 H 4.633205 5.290976 6.669682 7.266771 8.715784 34 H 3.878635 4.599908 6.240405 6.583532 7.951009 35 H 6.010248 7.079620 9.171219 8.915220 9.955931 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754627 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840700 11.518346 33 H 9.578164 10.928666 11.474397 10.772802 9.401824 34 H 8.946681 10.225794 10.607202 9.789515 8.447907 35 H 11.195286 12.224211 12.143843 11.016261 9.869402 36 H 6.234845 7.305212 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260347 9.410287 9.523978 8.513080 7.227742 43 H 7.752997 9.007028 9.373240 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008712 3.572831 0.000000 35 H 13.352871 5.625585 7.021159 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511867 5.828266 37 H 6.580265 10.666334 7.292052 6.988255 10.098547 38 H 4.566917 12.444501 9.314644 8.853658 11.463605 39 H 2.665394 14.558655 11.651441 11.032349 13.185290 40 H 2.667071 13.165139 11.392683 10.308448 11.142396 41 H 4.583000 10.754392 8.960127 7.903375 9.014753 42 H 10.847166 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425884 10.337569 8.855273 43 H 3.371978 6.051342 7.701085 9.821699 9.108206 41 42 43 41 H 0.000000 42 H 6.495837 0.000000 43 H 6.739895 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759683812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407767476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3047 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1217 918. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001073 -0.000000222 -0.000000578 2 9 -0.000001802 0.000002727 0.000000658 3 9 0.000000851 -0.000000043 0.000000319 4 8 -0.000001547 0.000000081 -0.000000581 5 1 -0.000001727 0.000000665 -0.000000342 6 7 -0.000002406 -0.000000355 -0.000001169 7 7 -0.000000925 -0.000000556 -0.000000638 8 7 -0.000001258 -0.000000731 -0.000000887 9 7 0.000000636 -0.000000260 0.000000104 10 7 0.000003705 -0.000000761 0.000001065 11 6 -0.000001708 -0.000000375 -0.000000846 12 6 -0.000002208 -0.000000558 -0.000001102 13 6 -0.000000678 -0.000000866 -0.000000687 14 6 -0.000000720 -0.000000100 -0.000000269 15 6 -0.000000560 0.000000758 0.000000130 16 6 -0.000001283 0.000001398 0.000000191 17 6 -0.000001115 0.000002090 0.000000621 18 6 -0.000000286 0.000002071 0.000000935 19 6 0.000000394 0.000001308 0.000000864 20 6 0.000000299 0.000000788 0.000000487 21 6 0.000000036 -0.000000168 -0.000000121 22 6 -0.000000073 -0.000000232 -0.000000135 23 6 -0.000000526 -0.000000379 -0.000000374 24 6 0.000000421 -0.000000368 0.000000003 25 6 0.000001117 -0.000000443 0.000000199 26 6 0.000000897 -0.000000589 0.000000071 27 6 0.000001579 -0.000000658 0.000000270 28 6 0.000002460 -0.000000624 0.000000629 29 6 0.000002652 -0.000000492 0.000000813 30 6 0.000001992 -0.000000410 0.000000582 31 6 0.000003116 -0.000000682 0.000000911 32 1 -0.000001645 -0.000000217 -0.000000764 33 1 -0.000002584 -0.000000651 -0.000001342 34 1 -0.000001930 0.000001418 -0.000000046 35 1 -0.000000212 0.000002663 0.000001256 36 1 0.000000700 -0.000000176 0.000000186 37 1 -0.000000851 -0.000000427 -0.000000536 38 1 0.000000230 -0.000000647 -0.000000241 39 1 0.000001405 -0.000000777 0.000000167 40 1 0.000003347 -0.000000436 0.000001100 41 1 0.000002150 -0.000000298 0.000000694 42 1 0.000000005 -0.000001080 -0.000000549 43 1 -0.000000876 -0.000001386 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003705 RMS 0.000001150 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 0.000000017 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 50 121 DE= -1.36D-12 DEPred=-4.51D-12 R= 3.02D-01 Trust test= 3.02D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00348 0.00519 0.00615 0.00956 Eigenvalues --- 0.01182 0.01320 0.01490 0.01632 0.01706 Eigenvalues --- 0.01852 0.01877 0.01949 0.02063 0.02119 Eigenvalues --- 0.02143 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02227 0.02254 0.02255 0.02261 0.02297 Eigenvalues --- 0.02311 0.02458 0.02481 0.02506 0.02510 Eigenvalues --- 0.02734 0.03749 0.04654 0.05285 0.05529 Eigenvalues --- 0.05698 0.06443 0.06534 0.07150 0.07406 Eigenvalues --- 0.07947 0.08370 0.09134 0.11846 0.12774 Eigenvalues --- 0.14071 0.15712 0.15804 0.15955 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16134 Eigenvalues --- 0.16179 0.16704 0.20082 0.21365 0.22091 Eigenvalues --- 0.23014 0.23137 0.23228 0.23701 0.23955 Eigenvalues --- 0.24010 0.24235 0.24643 0.24930 0.24974 Eigenvalues --- 0.25358 0.25815 0.25865 0.26215 0.26878 Eigenvalues --- 0.28694 0.29770 0.33061 0.34126 0.34767 Eigenvalues --- 0.34879 0.35349 0.35516 0.35785 0.35870 Eigenvalues --- 0.35898 0.35938 0.35947 0.36112 0.36351 Eigenvalues --- 0.36456 0.36570 0.37014 0.37958 0.40923 Eigenvalues --- 0.41167 0.41429 0.41985 0.42858 0.43000 Eigenvalues --- 0.43754 0.44893 0.45505 0.46257 0.46310 Eigenvalues --- 0.46683 0.47294 0.47515 0.47785 0.50003 Eigenvalues --- 0.50320 0.52266 0.52438 0.52623 0.53291 Eigenvalues --- 0.53698 0.54851 0.55030 0.57061 0.57830 Eigenvalues --- 0.60959 0.66961 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.29514468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01766835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 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2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 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D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00005 0.00005 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.019952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364226 1.411639 3 9 0 2.990893 10.101069 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811845 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533839 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703248 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926184 11 6 0 4.928111 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830643 13 6 0 4.437063 7.514191 4.849672 14 6 0 2.941335 7.292352 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554576 8.056645 2.294448 18 6 0 0.537567 9.448280 2.270507 19 6 0 1.343659 10.155486 3.146260 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083651 6.438359 12.146936 27 6 0 0.721011 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744405 9.176051 12.536860 30 6 0 1.106471 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052650 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148501 9.934289 1.583057 36 1 0 2.594656 8.895069 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216657 5.374967 12.012070 39 1 0 0.571536 6.221787 14.214449 40 1 0 0.611000 10.235972 12.695430 41 1 0 1.258760 9.376371 10.469769 42 1 0 4.715252 8.544900 5.033081 43 1 0 5.022905 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200340 5.439240 4.154102 4.669982 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618118 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189951 4.253853 10 N 9.320865 14.626545 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812675 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151622 2.852399 2.983515 23 C 1.677479 8.415299 6.560756 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850648 8.384961 7.272604 7.203088 27 C 6.038812 12.026952 9.400578 8.610376 8.532682 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300868 11.310797 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057196 33 H 5.027574 5.671935 5.465582 2.679626 3.332693 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057744 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877345 8.762894 7.110750 7.027194 39 H 6.720496 12.876466 10.421464 9.388045 9.293863 40 H 7.134598 11.671295 8.200173 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033282 16 C 4.138337 3.715572 3.436121 5.578506 12.897953 17 C 4.757154 4.279741 4.388882 6.619449 13.694265 18 C 5.457019 4.463551 4.867877 6.859763 13.674862 19 C 5.527074 4.017108 4.465790 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586317 5.784574 13.123194 35 H 6.247847 5.344959 5.864172 7.792327 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657886 3.329748 7.685704 38 H 11.132002 10.507773 9.416226 4.059949 5.615693 39 H 13.391990 12.562750 11.560977 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702959 11.331431 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666175 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430287 9.852458 8.139241 7.309607 8.353237 39 H 13.576360 12.119832 10.213307 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959509 9.998514 10.339327 9.741499 8.707826 27 C 10.184031 11.161039 11.412172 10.768733 9.792247 28 C 10.425583 11.301447 11.383111 10.643801 9.750551 29 C 9.494487 10.305150 10.272045 9.460537 8.610956 30 C 8.171976 9.038685 9.072333 8.280564 7.362020 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728092 4.846911 5.040029 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995276 10.102570 10.580695 10.073335 8.995899 39 H 11.058752 12.060407 12.372112 11.771787 10.783482 40 H 9.913765 10.626998 10.454898 9.577574 8.820742 41 H 7.513681 8.311043 8.231233 7.365325 6.487561 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583542 7.951020 35 H 6.010251 7.079627 9.171233 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813102 3.526457 5.232343 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518354 33 H 9.578147 10.928650 11.474389 10.772803 9.401825 34 H 8.946705 10.225818 10.607213 9.789514 8.447903 35 H 11.195324 12.224249 12.143864 11.016262 9.869399 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260325 9.410267 9.523971 8.513088 7.227752 43 H 7.752966 9.007000 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008713 3.572826 0.000000 35 H 13.352894 5.625588 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444486 9.314618 8.853694 11.463656 39 H 2.665394 14.558644 11.651420 11.032380 13.185340 40 H 2.667071 13.165151 11.392689 10.308437 11.142383 41 H 4.583000 10.754406 8.960136 7.903358 9.014728 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425849 10.337540 8.855293 43 H 3.371978 6.051332 7.701038 9.821660 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757540280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405623963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000047 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3338 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3382. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2481 2403. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000265 -0.000000519 2 9 -0.000001810 0.000002719 0.000000668 3 9 0.000000931 0.000000033 0.000000379 4 8 -0.000001593 0.000000065 -0.000000582 5 1 -0.000001688 0.000000657 -0.000000340 6 7 -0.000002500 -0.000000360 -0.000001128 7 7 -0.000000933 -0.000000588 -0.000000672 8 7 -0.000001274 -0.000000695 -0.000000832 9 7 0.000000652 -0.000000307 0.000000113 10 7 0.000003683 -0.000000756 0.000001078 11 6 -0.000001650 -0.000000347 -0.000000846 12 6 -0.000002131 -0.000000591 -0.000001183 13 6 -0.000000668 -0.000000896 -0.000000731 14 6 -0.000000694 0.000000003 -0.000000341 15 6 -0.000000553 0.000000664 0.000000162 16 6 -0.000001246 0.000001414 0.000000230 17 6 -0.000001132 0.000002041 0.000000578 18 6 -0.000000295 0.000002085 0.000000938 19 6 0.000000402 0.000001468 0.000000850 20 6 0.000000173 0.000000654 0.000000422 21 6 -0.000000009 -0.000000154 -0.000000030 22 6 -0.000000082 -0.000000180 -0.000000137 23 6 -0.000000489 -0.000000349 -0.000000397 24 6 0.000000412 -0.000000374 -0.000000047 25 6 0.000001103 -0.000000471 0.000000217 26 6 0.000000902 -0.000000598 0.000000037 27 6 0.000001548 -0.000000684 0.000000285 28 6 0.000002442 -0.000000608 0.000000676 29 6 0.000002681 -0.000000466 0.000000800 30 6 0.000002009 -0.000000400 0.000000584 31 6 0.000003151 -0.000000701 0.000000872 32 1 -0.000001655 -0.000000215 -0.000000756 33 1 -0.000002566 -0.000000637 -0.000001337 34 1 -0.000001915 0.000001431 -0.000000029 35 1 -0.000000204 0.000002645 0.000001264 36 1 0.000000697 -0.000000205 0.000000172 37 1 -0.000000841 -0.000000410 -0.000000553 38 1 0.000000209 -0.000000633 -0.000000234 39 1 0.000001391 -0.000000772 0.000000154 40 1 0.000003359 -0.000000439 0.000001101 41 1 0.000002167 -0.000000302 0.000000705 42 1 0.000000004 -0.000001101 -0.000000550 43 1 -0.000000880 -0.000001377 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003683 RMS 0.000001151 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 0.000000017 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 50 122 DE= -4.55D-12 DEPred=-6.02D-12 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00080 0.00338 0.00521 0.00617 0.00955 Eigenvalues --- 0.01181 0.01320 0.01485 0.01630 0.01697 Eigenvalues --- 0.01851 0.01879 0.01950 0.02062 0.02119 Eigenvalues --- 0.02144 0.02158 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02297 Eigenvalues --- 0.02307 0.02457 0.02481 0.02506 0.02509 Eigenvalues --- 0.02733 0.03749 0.04658 0.05292 0.05529 Eigenvalues --- 0.05722 0.06444 0.06533 0.07193 0.07416 Eigenvalues --- 0.07949 0.08370 0.09139 0.11879 0.12778 Eigenvalues --- 0.14167 0.15712 0.15805 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16135 Eigenvalues --- 0.16179 0.16708 0.20088 0.21397 0.22092 Eigenvalues --- 0.23014 0.23142 0.23240 0.23701 0.23959 Eigenvalues --- 0.24020 0.24239 0.24643 0.24932 0.24974 Eigenvalues --- 0.25359 0.25826 0.25866 0.26217 0.26880 Eigenvalues --- 0.28701 0.29775 0.33061 0.34144 0.34764 Eigenvalues --- 0.34887 0.35360 0.35516 0.35785 0.35870 Eigenvalues --- 0.35898 0.35941 0.35948 0.36114 0.36352 Eigenvalues --- 0.36457 0.36571 0.37010 0.37989 0.40929 Eigenvalues --- 0.41212 0.41431 0.41998 0.42864 0.43001 Eigenvalues --- 0.43754 0.44893 0.45530 0.46261 0.46320 Eigenvalues --- 0.46685 0.47297 0.47515 0.47784 0.50015 Eigenvalues --- 0.50319 0.52281 0.52461 0.52627 0.53292 Eigenvalues --- 0.53737 0.54859 0.55035 0.57062 0.57827 Eigenvalues --- 0.60961 0.66959 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.41762500D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.95741795D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13758 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 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0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10504 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00001 -0.00001 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 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0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00007 -0.00007 -3.07652 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-8.408943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233552 5.343869 7.762158 2 9 0 -0.194151 7.364193 1.411664 3 9 0 2.990882 10.101070 4.849359 4 8 0 2.755053 5.899291 5.089555 5 1 0 1.811873 5.708081 5.018064 6 7 0 4.878220 6.224152 1.533829 7 7 0 4.822143 8.232183 2.564834 8 7 0 4.703252 7.230549 3.464203 9 7 0 1.900227 7.716738 8.766761 10 7 0 -0.130831 9.169714 15.926173 11 6 0 4.928094 7.576324 1.427605 12 6 0 4.727052 6.045468 2.830635 13 6 0 4.437074 7.514205 4.849664 14 6 0 2.941350 7.292354 5.172519 15 6 0 2.057298 8.057096 4.145944 16 6 0 1.276685 7.346054 3.235631 17 6 0 0.554562 8.056620 2.294466 18 6 0 0.537540 9.448256 2.270523 19 6 0 1.343633 10.155470 3.146269 20 6 0 2.095161 9.442858 4.036699 21 6 0 2.586664 7.821012 6.499981 22 6 0 2.230713 7.104948 7.620888 23 6 0 1.795492 5.502637 9.373627 24 6 0 1.660195 6.848034 9.749152 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083575 6.438354 12.146916 27 6 0 0.720928 6.909008 13.395058 28 6 0 0.549524 8.281514 13.593650 29 6 0 0.744475 9.176060 12.536873 30 6 0 1.106546 8.695397 11.293644 31 6 0 0.174133 8.771633 14.881314 32 1 0 5.052619 8.090705 0.489242 33 1 0 4.634934 5.108490 3.351424 34 1 0 1.258522 6.267424 3.203588 35 1 0 -0.148538 9.934257 1.583078 36 1 0 2.594665 8.895070 6.619307 37 1 0 1.646910 4.628550 9.985837 38 1 0 1.216520 5.374956 12.012037 39 1 0 0.571391 6.221779 14.214411 40 1 0 0.611126 10.235986 12.695456 41 1 0 1.258896 9.376382 10.469800 42 1 0 4.715255 8.544916 5.033072 43 1 0 5.022925 6.850475 5.482021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092547 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800092 4.446680 4.551580 0.965018 0.000000 6 N 6.823580 5.200343 5.439235 4.154102 4.669979 7 N 6.485009 5.219810 3.473515 4.011168 4.631539 8 N 5.303903 5.311811 3.618115 2.865222 3.618351 9 N 2.598238 7.655597 4.713874 4.189951 4.253850 10 N 9.320866 14.626513 11.545922 11.681450 11.607921 11 C 7.236780 5.126661 4.672851 4.576509 5.108088 12 C 5.570431 5.288738 4.851540 3.002144 3.660183 13 C 4.248351 5.769800 2.963670 2.344075 3.190943 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524341 3.609076 2.354613 2.456295 2.517677 16 C 5.041209 2.343191 3.623907 2.777721 2.479204 17 C 6.330377 1.348839 4.079573 4.160379 3.809784 18 C 7.062613 2.369879 3.618764 5.045737 4.812672 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694598 22 C 1.766739 6.670954 4.151624 2.852400 2.983514 23 C 1.677479 8.415279 6.560758 4.408102 4.360436 24 C 2.557224 8.556794 6.030003 4.879617 4.868849 25 C 3.983334 9.784009 7.036721 6.335832 6.300104 26 C 4.663309 10.850594 8.384965 7.272604 7.203072 27 C 6.038812 12.026898 9.400581 8.610375 8.532667 28 C 6.743294 12.239090 9.259247 9.102691 9.041945 29 C 6.300869 11.310798 8.062250 8.381061 8.348575 30 C 4.997428 10.055717 6.859697 7.001893 6.986018 31 C 8.165363 13.547988 10.504361 10.525684 10.457114 32 H 8.269676 5.376549 5.225222 5.589632 6.057190 33 H 5.027585 5.671942 5.465581 2.679630 3.332697 34 H 4.752283 2.554243 4.517353 2.435569 1.977722 35 H 8.057732 2.576178 4.533473 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186387 7.624838 5.178450 5.086391 38 H 4.369988 10.877268 8.762903 7.110750 7.027167 39 H 6.720497 12.876393 10.421470 9.388044 9.293841 40 H 7.134600 11.671317 8.200164 9.014049 8.993668 41 H 4.954033 9.392021 5.925732 6.578425 6.594212 42 H 4.884001 6.213772 2.329984 3.293162 4.059247 43 H 3.905059 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521163 14.280627 13.506643 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783928 14.312688 13 C 3.585194 2.425741 1.439032 4.671216 12.095268 14 C 4.258238 3.349729 2.454885 3.765981 11.340363 15 C 4.259158 3.189817 2.854649 4.635997 12.033271 16 C 4.138339 3.715571 3.436123 5.578496 12.897934 17 C 4.757156 4.279740 4.388884 6.619436 13.694238 18 C 5.457020 4.463550 4.867879 6.859751 13.674834 19 C 5.527072 4.017105 4.465790 6.152004 12.902392 20 C 4.936582 3.326943 3.467592 5.038946 12.099142 21 C 5.697706 4.544426 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808967 2.298151 7.752034 24 C 8.845136 7.970458 6.993360 1.333174 6.837658 25 C 10.265079 9.271313 8.354490 2.431122 5.370319 26 C 11.273102 10.440834 9.440293 3.704947 4.818495 27 C 12.587329 11.656093 10.704399 4.843996 3.498975 28 C 12.977274 11.827616 10.998349 5.044029 2.586976 29 C 12.118935 10.814798 10.088125 4.204655 3.500507 30 C 10.751119 9.498018 8.739692 2.823622 4.818340 31 C 14.379619 13.175382 12.378945 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603594 14.047432 34 H 3.986500 4.119184 3.586320 5.784565 13.123176 35 H 6.247848 5.344958 5.864174 7.792313 14.363468 36 H 6.181466 4.673310 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657894 3.329748 7.685709 38 H 11.132027 10.507802 9.416262 4.059952 5.615692 39 H 13.392011 12.562773 11.561006 5.803240 3.480454 40 H 12.604953 11.152462 10.535377 4.841801 3.482092 41 H 10.143354 8.746108 8.096083 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748758 11.938784 43 H 4.000180 3.234102 2.078037 4.614236 11.875200 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982710 3.592251 2.540331 1.555710 0.000000 16 C 4.081026 3.709525 3.552666 2.554511 1.394133 17 C 4.484409 4.662819 4.679439 3.816287 2.384573 18 C 4.846814 5.426297 5.059534 4.341405 2.786072 19 C 4.738582 5.332847 4.409899 3.854326 2.431429 20 C 4.279816 4.463596 3.140886 2.575032 1.390577 21 C 5.592063 4.604120 2.498338 1.472222 2.424346 22 C 6.771619 5.504610 3.565838 2.556293 3.607200 23 C 8.789348 7.190233 5.611648 4.708012 5.824300 24 C 8.969822 7.610229 5.670962 4.773294 5.745908 25 C 10.326080 9.035680 6.991304 6.140951 7.020054 26 C 11.444603 10.011112 8.102672 7.267933 8.220949 27 C 12.702972 11.331450 9.338081 8.525689 9.415418 28 C 12.949202 11.759853 9.599953 8.809922 9.569895 29 C 11.978217 10.948634 8.688511 7.912542 8.566404 30 C 10.639327 9.578763 7.349320 6.542416 7.238851 31 C 14.318911 13.167380 10.972137 10.203257 10.922685 32 H 1.077320 3.125877 4.441230 5.198837 4.727002 33 H 3.142807 1.075935 2.841010 3.309664 3.996216 34 H 4.281717 3.495576 3.790411 2.785512 2.174627 35 H 5.599663 6.360067 6.128220 5.423205 3.867523 36 H 5.842753 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917819 6.518611 5.651500 6.784372 38 H 11.430311 9.852490 8.139283 7.309614 8.353215 39 H 13.576379 12.119858 10.213342 9.408435 10.341679 40 H 12.356152 11.481114 9.143436 8.407705 8.940533 41 H 9.922929 9.026623 6.719705 5.935908 6.509156 42 H 3.739367 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549311 4.676677 4.973444 4.271089 2.989936 22 C 4.494305 5.664444 6.081474 5.487696 4.281426 23 C 6.429801 7.627401 8.222191 7.786721 6.640628 24 C 6.543780 7.632525 7.996961 7.391712 6.289231 25 C 7.848471 8.849783 9.096217 8.427979 7.404180 26 C 8.959476 9.998470 10.339284 9.741470 8.707811 27 C 10.183999 11.160996 11.412129 10.768703 9.792231 28 C 10.425566 11.301423 11.383086 10.643783 9.750541 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171980 9.038691 9.072336 8.280565 7.362018 31 C 11.784305 12.612879 12.634157 11.874091 11.033883 32 H 4.728090 4.846908 5.040024 5.007956 4.812413 33 H 4.037070 5.143741 6.065522 6.028828 5.070187 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286095 8.491295 9.164406 8.798780 7.666208 38 H 8.995230 10.102509 10.580637 10.073298 8.995880 39 H 11.058709 12.060349 12.372055 11.771748 10.783462 40 H 9.913777 10.627014 10.454911 9.577580 8.820742 41 H 7.513704 8.311073 8.231261 7.365342 6.487569 42 H 4.061013 5.004974 5.089302 4.185898 2.943459 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004906 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502511 7.732738 9.810161 9.939753 11.272960 33 H 4.633206 5.290978 6.669686 7.266773 8.715787 34 H 3.878634 4.599906 6.240402 6.583528 7.951005 35 H 6.010247 7.079617 9.171214 8.915215 9.955924 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184113 4.827386 2.704204 2.736322 2.159465 39 H 8.132116 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902700 4.610800 3.394531 41 H 4.465602 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865650 6.051520 5.869771 7.065006 43 H 2.813104 3.526465 5.232359 5.432896 6.754632 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664554 13.857842 12.840698 11.518344 33 H 9.578171 10.928672 11.474400 10.772802 9.401823 34 H 8.946671 10.225785 10.607197 9.789516 8.447908 35 H 11.195272 12.224196 12.143834 11.016259 9.869402 36 H 6.234846 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204845 5.250212 5.291694 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260356 9.410295 9.523980 8.513077 7.227737 43 H 7.753008 9.007039 9.373245 8.572305 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894019 4.154534 0.000000 34 H 11.992341 5.008712 3.572834 0.000000 35 H 13.352861 5.625585 7.021160 4.248710 0.000000 36 H 8.610167 6.653288 5.401847 4.511866 5.828266 37 H 6.580266 10.666334 7.292055 6.988251 10.098541 38 H 4.566917 12.444507 9.314654 8.853645 11.463586 39 H 2.665394 14.558659 11.651450 11.032337 13.185271 40 H 2.667071 13.165134 11.392681 10.308451 11.142400 41 H 4.583000 10.754386 8.960123 7.903382 9.014761 42 H 10.847168 4.578920 3.826672 4.525812 6.122843 43 H 10.749341 5.144598 2.779297 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585744 2.201782 0.000000 39 H 8.302152 4.644993 2.446171 0.000000 40 H 6.530855 6.313337 4.946026 4.292162 0.000000 41 H 4.103929 4.788182 4.288554 4.944319 2.472261 42 H 2.671264 7.020153 8.425898 10.337580 8.855266 43 H 3.371978 6.051346 7.701103 9.821713 9.108200 41 42 43 41 H 0.000000 42 H 6.495827 0.000000 43 H 6.739885 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0760433944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0408517606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000065 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2439 2414. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000219 -0.000000596 2 9 -0.000001802 0.000002728 0.000000657 3 9 0.000000835 -0.000000055 0.000000307 4 8 -0.000001542 0.000000086 -0.000000576 5 1 -0.000001731 0.000000666 -0.000000339 6 7 -0.000002408 -0.000000357 -0.000001178 7 7 -0.000000933 -0.000000552 -0.000000636 8 7 -0.000001255 -0.000000735 -0.000000888 9 7 0.000000624 -0.000000255 0.000000108 10 7 0.000003709 -0.000000762 0.000001063 11 6 -0.000001698 -0.000000379 -0.000000845 12 6 -0.000002211 -0.000000554 -0.000001094 13 6 -0.000000677 -0.000000860 -0.000000678 14 6 -0.000000730 -0.000000125 -0.000000255 15 6 -0.000000564 0.000000785 0.000000119 16 6 -0.000001288 0.000001397 0.000000186 17 6 -0.000001111 0.000002097 0.000000627 18 6 -0.000000285 0.000002071 0.000000934 19 6 0.000000398 0.000001276 0.000000870 20 6 0.000000319 0.000000809 0.000000497 21 6 0.000000045 -0.000000177 -0.000000131 22 6 -0.000000058 -0.000000236 -0.000000132 23 6 -0.000000524 -0.000000381 -0.000000366 24 6 0.000000419 -0.000000363 0.000000004 25 6 0.000001120 -0.000000441 0.000000195 26 6 0.000000899 -0.000000586 0.000000073 27 6 0.000001587 -0.000000659 0.000000269 28 6 0.000002462 -0.000000627 0.000000620 29 6 0.000002645 -0.000000493 0.000000812 30 6 0.000001987 -0.000000414 0.000000580 31 6 0.000003109 -0.000000677 0.000000920 32 1 -0.000001643 -0.000000218 -0.000000765 33 1 -0.000002586 -0.000000652 -0.000001343 34 1 -0.000001932 0.000001415 -0.000000049 35 1 -0.000000212 0.000002667 0.000001253 36 1 0.000000700 -0.000000170 0.000000187 37 1 -0.000000851 -0.000000428 -0.000000534 38 1 0.000000236 -0.000000649 -0.000000241 39 1 0.000001409 -0.000000777 0.000000170 40 1 0.000003343 -0.000000436 0.000001100 41 1 0.000002146 -0.000000297 0.000000691 42 1 0.000000005 -0.000001078 -0.000000549 43 1 -0.000000876 -0.000001388 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000024 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 50 123 DE= 2.86D-11 DEPred=-8.41D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00107 0.00348 0.00520 0.00616 0.00957 Eigenvalues --- 0.01183 0.01321 0.01492 0.01634 0.01710 Eigenvalues --- 0.01852 0.01882 0.01949 0.02063 0.02119 Eigenvalues --- 0.02144 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02298 Eigenvalues --- 0.02311 0.02458 0.02482 0.02506 0.02511 Eigenvalues --- 0.02734 0.03748 0.04656 0.05262 0.05512 Eigenvalues --- 0.05632 0.06443 0.06538 0.07183 0.07441 Eigenvalues --- 0.07949 0.08370 0.09133 0.11883 0.12780 Eigenvalues --- 0.14214 0.15712 0.15818 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16079 0.16135 Eigenvalues --- 0.16179 0.16710 0.20088 0.21398 0.22091 Eigenvalues --- 0.23013 0.23131 0.23219 0.23701 0.23970 Eigenvalues --- 0.24023 0.24256 0.24647 0.24930 0.24974 Eigenvalues --- 0.25371 0.25819 0.25866 0.26214 0.26876 Eigenvalues --- 0.28691 0.29769 0.33059 0.34145 0.34768 Eigenvalues --- 0.34887 0.35377 0.35517 0.35785 0.35870 Eigenvalues --- 0.35898 0.35941 0.35948 0.36116 0.36351 Eigenvalues --- 0.36457 0.36571 0.37017 0.38046 0.40933 Eigenvalues --- 0.41218 0.41433 0.42043 0.42866 0.43001 Eigenvalues --- 0.43753 0.44893 0.45538 0.46268 0.46322 Eigenvalues --- 0.46684 0.47298 0.47516 0.47787 0.50012 Eigenvalues --- 0.50320 0.52269 0.52496 0.52634 0.53291 Eigenvalues --- 0.53765 0.54865 0.55039 0.57060 0.57828 Eigenvalues --- 0.60955 0.66967 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.44096163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06717591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13758 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76899 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34835 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 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0.10504 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00001 0.00001 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00001 0.00001 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13294 0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00117 D79 -3.08798 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05468 0.00000 0.00000 0.00007 0.00007 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.376289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194134 7.364228 1.411636 3 9 0 2.990894 10.101070 4.849365 4 8 0 2.755024 5.899292 5.089551 5 1 0 1.811843 5.708091 5.018056 6 7 0 4.878220 6.224134 1.533840 7 7 0 4.822159 8.232165 2.564846 8 7 0 4.703247 7.230532 3.464213 9 7 0 1.900213 7.716739 8.766760 10 7 0 -0.130803 9.169708 15.926185 11 6 0 4.928113 7.576306 1.427617 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437062 7.514190 4.849673 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145937 16 6 0 1.276686 7.346072 3.235616 17 6 0 0.554577 8.056646 2.294446 18 6 0 0.537569 9.448282 2.270505 19 6 0 1.343662 10.155488 3.146259 20 6 0 2.095175 9.442867 4.036695 21 6 0 2.586647 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083656 6.438359 12.146937 27 6 0 0.721017 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744401 9.176050 12.536860 30 6 0 1.106465 8.695390 11.293628 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052653 8.090686 0.489256 33 1 0 4.634903 5.108473 3.351432 34 1 0 1.258514 6.267442 3.203571 35 1 0 -0.148498 9.934292 1.583054 36 1 0 2.594654 8.895070 6.619307 37 1 0 1.646882 4.628551 9.985834 38 1 0 1.216668 5.374967 12.012073 39 1 0 0.571547 6.221787 14.214452 40 1 0 0.610991 10.235971 12.695429 41 1 0 1.258750 9.376370 10.469767 42 1 0 4.715252 8.544899 5.033082 43 1 0 5.022903 6.850454 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446684 4.551580 0.965018 0.000000 6 N 6.823574 5.200339 5.439241 4.154102 4.669982 7 N 6.485005 5.219809 3.473523 4.011169 4.631543 8 N 5.303896 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320865 14.626548 11.545925 11.681450 11.607926 11 C 7.236776 5.126660 4.672858 4.576510 5.108093 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330390 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670965 4.151622 2.852399 2.983515 23 C 1.677479 8.415301 6.560756 4.408101 4.360442 24 C 2.557224 8.556816 6.030002 4.879617 4.868853 25 C 3.983333 9.784035 7.036721 6.335832 6.300108 26 C 4.663308 10.850653 8.384960 7.272604 7.203089 27 C 6.038811 12.026957 9.400577 8.610376 8.532683 28 C 6.743293 12.239121 9.259248 9.102690 9.041949 29 C 6.300867 11.310798 8.062256 8.381060 8.348568 30 C 4.997427 10.055710 6.859703 7.001891 6.986009 31 C 8.165362 13.548022 10.504363 10.525684 10.457119 32 H 8.269674 5.376551 5.225231 5.589634 6.057196 33 H 5.027573 5.671934 5.465582 2.679626 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977726 35 H 8.057746 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651524 37 H 2.408441 9.186410 7.624837 5.178451 5.086397 38 H 4.369987 10.877351 8.762893 7.110750 7.027196 39 H 6.720496 12.876472 10.421464 9.388045 9.293864 40 H 7.134598 11.671294 8.200174 9.014047 8.993653 41 H 4.954032 9.391982 5.925744 6.578422 6.594190 42 H 4.883993 6.213769 2.329985 3.293162 4.059247 43 H 3.905045 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204861 1.344021 6.783923 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259160 3.189821 2.854648 4.636003 12.033283 16 C 4.138337 3.715572 3.436121 5.578507 12.897954 17 C 4.757154 4.279741 4.388881 6.619450 13.694267 18 C 5.457019 4.463551 4.867877 6.859765 13.674865 19 C 5.527074 4.017108 4.465789 6.152014 12.902415 20 C 4.936585 3.326948 3.467593 5.038953 12.099156 21 C 5.697707 4.544429 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993352 1.333174 6.837657 25 C 10.265074 9.271309 8.354482 2.431122 5.370319 26 C 11.273085 10.440815 9.440269 3.704945 4.818495 27 C 12.587314 11.656076 10.704377 4.843995 3.498975 28 C 12.977269 11.827613 10.998341 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865370 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986497 4.119184 3.586316 5.784575 13.123195 35 H 6.247846 5.344958 5.864171 7.792329 14.363507 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657885 3.329748 7.685704 38 H 11.132000 10.507771 9.416223 4.059949 5.615693 39 H 13.391988 12.562748 11.560975 5.803238 3.480454 40 H 12.604965 11.152483 10.535396 4.841804 3.482092 41 H 10.143370 8.746135 8.096109 2.462942 5.634364 42 H 4.202047 2.490265 2.046718 4.748752 11.938774 43 H 4.000180 3.234100 2.078037 4.614225 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426293 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279822 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565832 2.556293 3.607205 23 C 8.789344 7.190223 5.611638 4.708011 5.824308 24 C 8.969819 7.610221 5.670952 4.773294 5.745916 25 C 10.326077 9.035671 6.991294 6.140951 7.020064 26 C 11.444588 10.011090 8.102642 7.267929 8.220968 27 C 12.702958 11.331429 9.338054 8.525686 9.415436 28 C 12.949200 11.759844 9.599943 8.809922 9.569907 29 C 11.978226 10.948637 8.688520 7.912545 8.566406 30 C 10.639337 9.578769 7.349331 6.542419 7.238851 31 C 14.318909 13.167371 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996212 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360063 6.128217 5.423205 3.867523 36 H 5.842757 5.198206 2.903946 2.186798 2.666175 37 H 9.628022 7.917809 6.518602 5.651500 6.784380 38 H 11.430285 9.852455 8.139238 7.309607 8.353239 39 H 13.576359 12.119829 10.213305 9.408431 10.341703 40 H 12.356170 11.481127 9.143457 8.407709 8.940529 41 H 9.922950 9.026641 6.719736 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494314 5.664454 6.081484 5.487703 4.281430 23 C 6.429816 7.627420 8.222209 7.786733 6.640635 24 C 6.543795 7.632544 7.996980 7.391726 6.289239 25 C 7.848487 8.849805 9.096240 8.427995 7.404189 26 C 8.959512 9.998518 10.339331 9.741502 8.707828 27 C 10.184034 11.161043 11.412176 10.768736 9.792249 28 C 10.425585 11.301449 11.383113 10.643803 9.750553 29 C 9.494487 10.305151 10.272046 9.460538 8.610957 30 C 8.171976 9.038686 9.072333 8.280565 7.362020 31 C 11.784324 12.612906 12.634187 11.874113 11.033896 32 H 4.728093 4.846912 5.040029 5.007962 4.812420 33 H 4.037064 5.143734 6.065516 6.028824 5.070184 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286111 8.491314 9.164425 8.798793 7.666215 38 H 8.995279 10.102575 10.580700 10.073339 8.995901 39 H 11.058756 12.060412 12.372117 11.771790 10.783484 40 H 9.913765 10.626998 10.454898 9.577574 8.820742 41 H 7.513680 8.311041 8.231232 7.365325 6.487561 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633202 5.290970 6.669672 7.266762 8.715775 34 H 3.878636 4.599914 6.240416 6.583543 7.951021 35 H 6.010251 7.079628 9.171235 8.915237 9.955951 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232342 5.432879 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664544 13.857842 12.840708 11.518355 33 H 9.578145 10.928648 11.474387 10.772802 9.401825 34 H 8.946708 10.225821 10.607215 9.789514 8.447903 35 H 11.195329 12.224254 12.143868 11.016263 9.869400 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523970 8.513089 7.227753 43 H 7.752963 9.006997 9.373227 8.572313 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211675 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992359 5.008714 3.572825 0.000000 35 H 13.352898 5.625588 7.021154 4.248711 0.000000 36 H 8.610168 6.653293 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292043 6.988267 10.098564 38 H 4.566918 12.444485 9.314615 8.853697 11.463662 39 H 2.665394 14.558642 11.651417 11.032384 13.185347 40 H 2.667071 13.165153 11.392690 10.308437 11.142384 41 H 4.583000 10.754408 8.960137 7.903356 9.014727 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749323 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425845 10.337537 8.855295 43 H 3.371978 6.051330 7.701033 9.821656 9.108225 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739925 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757177889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405261573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1757 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2581 577. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000250 -0.000000511 2 9 -0.000001812 0.000002715 0.000000663 3 9 0.000000926 0.000000027 0.000000375 4 8 -0.000001581 0.000000073 -0.000000579 5 1 -0.000001695 0.000000656 -0.000000343 6 7 -0.000002507 -0.000000351 -0.000001137 7 7 -0.000000914 -0.000000584 -0.000000669 8 7 -0.000001283 -0.000000697 -0.000000848 9 7 0.000000658 -0.000000302 0.000000118 10 7 0.000003686 -0.000000759 0.000001068 11 6 -0.000001662 -0.000000353 -0.000000845 12 6 -0.000002114 -0.000000591 -0.000001164 13 6 -0.000000676 -0.000000892 -0.000000731 14 6 -0.000000710 -0.000000005 -0.000000334 15 6 -0.000000548 0.000000653 0.000000172 16 6 -0.000001242 0.000001407 0.000000233 17 6 -0.000001129 0.000002049 0.000000584 18 6 -0.000000302 0.000002070 0.000000932 19 6 0.000000388 0.000001500 0.000000836 20 6 0.000000194 0.000000646 0.000000442 21 6 -0.000000005 -0.000000146 -0.000000048 22 6 -0.000000087 -0.000000204 -0.000000139 23 6 -0.000000487 -0.000000355 -0.000000403 24 6 0.000000407 -0.000000373 -0.000000043 25 6 0.000001103 -0.000000465 0.000000213 26 6 0.000000899 -0.000000596 0.000000038 27 6 0.000001545 -0.000000687 0.000000280 28 6 0.000002446 -0.000000615 0.000000667 29 6 0.000002686 -0.000000464 0.000000799 30 6 0.000002013 -0.000000404 0.000000580 31 6 0.000003142 -0.000000693 0.000000894 32 1 -0.000001656 -0.000000214 -0.000000757 33 1 -0.000002565 -0.000000640 -0.000001337 34 1 -0.000001919 0.000001433 -0.000000035 35 1 -0.000000205 0.000002648 0.000001265 36 1 0.000000699 -0.000000204 0.000000176 37 1 -0.000000841 -0.000000408 -0.000000554 38 1 0.000000206 -0.000000634 -0.000000235 39 1 0.000001388 -0.000000774 0.000000156 40 1 0.000003360 -0.000000436 0.000001104 41 1 0.000002169 -0.000000301 0.000000708 42 1 0.000000004 -0.000001100 -0.000000548 43 1 -0.000000877 -0.000001381 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 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 0.000000021 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 25 50 124 DE= -1.09D-11 DEPred=-1.38D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00081 0.00343 0.00529 0.00620 0.00967 Eigenvalues --- 0.01180 0.01323 0.01485 0.01629 0.01700 Eigenvalues --- 0.01851 0.01893 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02305 0.02457 0.02482 0.02507 0.02509 Eigenvalues --- 0.02735 0.03748 0.04664 0.05227 0.05502 Eigenvalues --- 0.05601 0.06443 0.06544 0.07178 0.07430 Eigenvalues --- 0.07948 0.08371 0.09140 0.11877 0.12779 Eigenvalues --- 0.14178 0.15711 0.15831 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21413 0.22096 Eigenvalues --- 0.23013 0.23133 0.23215 0.23707 0.23970 Eigenvalues --- 0.24042 0.24264 0.24648 0.24937 0.24975 Eigenvalues --- 0.25367 0.25834 0.25868 0.26214 0.26876 Eigenvalues --- 0.28696 0.29799 0.33058 0.34136 0.34777 Eigenvalues --- 0.34886 0.35392 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35941 0.35948 0.36119 0.36353 Eigenvalues --- 0.36457 0.36570 0.37041 0.38120 0.40932 Eigenvalues --- 0.41210 0.41482 0.42048 0.42862 0.43001 Eigenvalues --- 0.43771 0.44891 0.45571 0.46271 0.46337 Eigenvalues --- 0.46684 0.47313 0.47521 0.47788 0.50010 Eigenvalues --- 0.50317 0.52286 0.52466 0.52624 0.53293 Eigenvalues --- 0.53791 0.54933 0.55033 0.57069 0.57836 Eigenvalues --- 0.60970 0.67120 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.10529647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53053 0.46947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 -0.00000 0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 0.00000 -0.00000 1.82362 R6 2.66057 0.00000 -0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 0.00000 2.53983 R12 2.71938 0.00000 -0.00000 0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 -0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 R20 2.05593 0.00000 -0.00000 0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 -0.00000 0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 -0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 0.00000 2.77336 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 0.00000 2.64203 R38 2.61226 0.00000 -0.00000 0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 -0.00000 0.00000 -0.00000 2.04115 R40 2.64061 0.00000 -0.00000 0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 -0.00000 0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 -0.00000 0.00000 -0.00000 2.69855 R44 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R45 2.04088 0.00000 -0.00000 0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 -0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 -0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 -0.00000 0.00000 -0.00000 2.10704 A7 2.25355 0.00000 -0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 0.00000 1.95728 A9 2.01039 -0.00000 -0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 0.00000 -0.00000 2.13907 A15 1.93017 0.00000 -0.00000 0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A19 1.88811 0.00000 -0.00000 0.00000 -0.00000 1.88811 A20 1.92175 0.00000 -0.00000 0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 0.00000 3.13606 D60 -0.05224 -0.00000 -0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 0.00000 0.00000 -0.00000 0.00000 0.05302 D62 -3.13529 -0.00000 -0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 -0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 -0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 -0.00000 0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 -0.00000 0.00000 -0.00000 3.05722 D69 3.04910 0.00000 -0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 0.00000 -0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 -0.00000 0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 -0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 -0.00000 0.00000 0.01697 D75 0.00200 0.00000 -0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.156711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233537 5.343869 7.762155 2 9 0 -0.194141 7.364211 1.411648 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811857 5.708086 5.018059 6 7 0 4.878221 6.224142 1.533835 7 7 0 4.822152 8.232174 2.564841 8 7 0 4.703249 7.230540 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576315 1.427612 12 6 0 4.727045 6.045459 2.830640 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941341 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554570 8.056634 2.294455 18 6 0 0.537556 9.448270 2.270513 19 6 0 1.343648 10.155479 3.146263 20 6 0 2.095168 9.442862 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230702 7.104948 7.620886 23 6 0 1.795481 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083618 6.438357 12.146927 27 6 0 0.720975 6.909010 13.395071 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744436 9.176055 12.536866 30 6 0 1.106503 8.695393 11.293636 31 6 0 0.174144 8.771630 14.881319 32 1 0 5.052637 8.090695 0.489250 33 1 0 4.634918 5.108481 3.351429 34 1 0 1.258518 6.267434 3.203579 35 1 0 -0.148516 9.934275 1.583064 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646895 4.628550 9.985836 38 1 0 1.216598 5.374962 12.012056 39 1 0 0.571474 6.221783 14.214433 40 1 0 0.611055 10.235978 12.695442 41 1 0 1.258818 9.376375 10.469783 42 1 0 4.715253 8.544907 5.033078 43 1 0 5.022913 6.850464 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092555 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626533 11.545923 11.681450 11.607924 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851542 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360439 24 C 2.557224 8.556806 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850626 8.384963 7.272604 7.203082 27 C 6.038812 12.026931 9.400579 8.610376 8.532676 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548007 10.504362 10.525684 10.457117 32 H 8.269675 5.376549 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186400 7.624837 5.178450 5.086395 38 H 4.369987 10.877313 8.762898 7.110750 7.027182 39 H 6.720497 12.876436 10.421467 9.388045 9.293854 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392002 5.925738 6.578424 6.594201 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033278 16 C 4.138338 3.715571 3.436122 5.578502 12.897946 17 C 4.757155 4.279740 4.388883 6.619444 13.694255 18 C 5.457020 4.463550 4.867878 6.859759 13.674851 19 C 5.527073 4.017107 4.465790 6.152009 12.902405 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993356 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273093 10.440823 9.440280 3.704946 4.818495 27 C 12.587321 11.656084 10.704387 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123187 35 H 6.247847 5.344958 5.864172 7.792322 14.363490 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132012 10.507785 9.416241 4.059950 5.615693 39 H 13.391999 12.562759 11.560989 5.803239 3.480454 40 H 12.604959 11.152473 10.535387 4.841802 3.482092 41 H 10.143363 8.746122 8.096097 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614230 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738584 5.332847 4.409898 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991298 6.140951 7.020060 26 C 11.444595 10.011100 8.102656 7.267931 8.220959 27 C 12.702965 11.331438 9.338066 8.525687 9.415428 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639333 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167375 10.972131 10.203257 10.922691 32 H 1.077320 3.125877 4.441231 5.198839 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784376 38 H 11.430297 9.852471 8.139259 7.309610 8.353228 39 H 13.576368 12.119843 10.213322 9.408433 10.341692 40 H 12.356162 11.481121 9.143446 8.407707 8.940532 41 H 9.922940 9.026632 6.719721 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081479 5.487700 4.281428 23 C 6.429809 7.627412 8.222201 7.786728 6.640632 24 C 6.543788 7.632536 7.996972 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959496 9.998496 10.339310 9.741487 8.707820 27 C 10.184018 11.161022 11.412155 10.768721 9.792241 28 C 10.425577 11.301438 11.383101 10.643794 9.750547 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362020 31 C 11.784316 12.612894 12.634174 11.874103 11.033890 32 H 4.728091 4.846910 5.040027 5.007959 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286104 8.491305 9.164417 8.798787 7.666212 38 H 8.995257 10.102545 10.580671 10.073320 8.995891 39 H 11.058735 12.060383 12.372089 11.771771 10.783474 40 H 9.913771 10.627006 10.454905 9.577577 8.820743 41 H 7.513692 8.311057 8.231246 7.365333 6.487565 42 H 4.061011 5.004972 5.089301 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878635 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915227 9.955939 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827383 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770962 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754622 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425167 13.664548 13.857842 12.840703 11.518350 33 H 9.578157 10.928659 11.474393 10.772802 9.401824 34 H 8.946692 10.225805 10.607207 9.789516 8.447906 35 H 11.195303 12.224228 12.143853 11.016263 9.869402 36 H 6.234843 7.305211 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260338 9.410279 9.523975 8.513083 7.227745 43 H 7.752984 9.007016 9.373235 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992352 5.008712 3.572829 0.000000 35 H 13.352882 5.625586 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444495 9.314632 8.853674 11.463627 39 H 2.665394 14.558650 11.651432 11.032363 13.185312 40 H 2.667071 13.165144 11.392685 10.308444 11.142393 41 H 4.583000 10.754398 8.960130 7.903369 9.014744 42 H 10.847163 4.578919 3.826672 4.525811 6.122841 43 H 10.749331 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425869 10.337557 8.855280 43 H 3.371978 6.051337 7.701065 9.821682 9.108213 41 42 43 41 H 0.000000 42 H 6.495848 0.000000 43 H 6.739906 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758602901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406686575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000033 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3016 2923. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2398 2171. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000245 -0.000000569 2 9 -0.000001808 0.000002724 0.000000662 3 9 0.000000856 -0.000000033 0.000000319 4 8 -0.000001575 0.000000072 -0.000000582 5 1 -0.000001700 0.000000666 -0.000000338 6 7 -0.000002456 -0.000000365 -0.000001146 7 7 -0.000000932 -0.000000561 -0.000000661 8 7 -0.000001266 -0.000000715 -0.000000855 9 7 0.000000642 -0.000000281 0.000000112 10 7 0.000003691 -0.000000753 0.000001088 11 6 -0.000001675 -0.000000358 -0.000000841 12 6 -0.000002169 -0.000000582 -0.000001148 13 6 -0.000000670 -0.000000876 -0.000000701 14 6 -0.000000707 -0.000000080 -0.000000298 15 6 -0.000000566 0.000000770 0.000000129 16 6 -0.000001270 0.000001404 0.000000206 17 6 -0.000001124 0.000002049 0.000000602 18 6 -0.000000289 0.000002087 0.000000935 19 6 0.000000426 0.000001350 0.000000888 20 6 0.000000263 0.000000753 0.000000475 21 6 0.000000016 -0.000000154 -0.000000070 22 6 -0.000000070 -0.000000203 -0.000000149 23 6 -0.000000511 -0.000000359 -0.000000370 24 6 0.000000415 -0.000000373 -0.000000012 25 6 0.000001112 -0.000000462 0.000000204 26 6 0.000000902 -0.000000589 0.000000063 27 6 0.000001566 -0.000000647 0.000000282 28 6 0.000002447 -0.000000605 0.000000662 29 6 0.000002656 -0.000000496 0.000000827 30 6 0.000001991 -0.000000400 0.000000594 31 6 0.000003149 -0.000000713 0.000000835 32 1 -0.000001650 -0.000000216 -0.000000760 33 1 -0.000002576 -0.000000641 -0.000001341 34 1 -0.000001922 0.000001419 -0.000000039 35 1 -0.000000214 0.000002658 0.000001252 36 1 0.000000698 -0.000000191 0.000000178 37 1 -0.000000847 -0.000000423 -0.000000542 38 1 0.000000224 -0.000000642 -0.000000237 39 1 0.000001404 -0.000000774 0.000000157 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002154 -0.000000299 0.000000694 42 1 0.000000004 -0.000001090 -0.000000551 43 1 -0.000000880 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 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 50 125 DE= -2.27D-12 DEPred=-9.16D-12 R= 2.48D-01 Trust test= 2.48D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00098 0.00346 0.00524 0.00618 0.00962 Eigenvalues --- 0.01182 0.01321 0.01491 0.01632 0.01705 Eigenvalues --- 0.01852 0.01883 0.01951 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02298 Eigenvalues --- 0.02311 0.02457 0.02481 0.02506 0.02511 Eigenvalues --- 0.02734 0.03747 0.04663 0.05155 0.05475 Eigenvalues --- 0.05571 0.06443 0.06541 0.07136 0.07426 Eigenvalues --- 0.07947 0.08371 0.09140 0.11863 0.12779 Eigenvalues --- 0.14162 0.15711 0.15810 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16706 0.20087 0.21413 0.22094 Eigenvalues --- 0.23012 0.23121 0.23209 0.23705 0.23969 Eigenvalues --- 0.24014 0.24252 0.24646 0.24930 0.24974 Eigenvalues --- 0.25366 0.25822 0.25865 0.26214 0.26872 Eigenvalues --- 0.28689 0.29789 0.33060 0.34127 0.34774 Eigenvalues --- 0.34884 0.35368 0.35518 0.35786 0.35870 Eigenvalues --- 0.35898 0.35939 0.35948 0.36115 0.36352 Eigenvalues --- 0.36455 0.36570 0.37018 0.38054 0.40933 Eigenvalues --- 0.41200 0.41456 0.41949 0.42862 0.43001 Eigenvalues --- 0.43760 0.44889 0.45549 0.46257 0.46317 Eigenvalues --- 0.46681 0.47301 0.47517 0.47785 0.50011 Eigenvalues --- 0.50319 0.52201 0.52432 0.52626 0.53292 Eigenvalues --- 0.53750 0.54840 0.55035 0.57066 0.57814 Eigenvalues --- 0.60967 0.67043 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.75882563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.75552315D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05722 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06405 0.00000 0.00000 0.00003 0.00003 0.06408 D82 -3.07648 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.901475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194136 7.364225 1.411639 3 9 0 2.990893 10.101069 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822158 8.232167 2.564845 8 7 0 4.703247 7.230533 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928111 7.576307 1.427616 12 6 0 4.727039 6.045453 2.830644 13 6 0 4.437063 7.514191 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554576 8.056644 2.294448 18 6 0 0.537567 9.448280 2.270507 19 6 0 1.343659 10.155486 3.146260 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083650 6.438359 12.146936 27 6 0 0.721010 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744406 9.176051 12.536861 30 6 0 1.106471 8.695391 11.293629 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351431 34 1 0 1.258514 6.267441 3.203573 35 1 0 -0.148501 9.934289 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216656 5.374966 12.012070 39 1 0 0.571535 6.221787 14.214448 40 1 0 0.611001 10.235972 12.695431 41 1 0 1.258761 9.376371 10.469770 42 1 0 4.715252 8.544900 5.033081 43 1 0 5.022905 6.850456 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219809 3.473522 4.011169 4.631543 8 N 5.303897 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812675 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151622 2.852399 2.983515 23 C 1.677479 8.415299 6.560756 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850648 8.384961 7.272604 7.203088 27 C 6.038812 12.026952 9.400578 8.610376 8.532682 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300868 11.310797 8.062255 8.381060 8.348569 30 C 4.997427 10.055710 6.859703 7.001891 6.986009 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057744 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178451 5.086397 38 H 4.369987 10.877345 8.762894 7.110750 7.027193 39 H 6.720496 12.876465 10.421465 9.388045 9.293863 40 H 7.134598 11.671296 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897953 17 C 4.757154 4.279740 4.388882 6.619449 13.694265 18 C 5.457019 4.463550 4.867877 6.859764 13.674862 19 C 5.527073 4.017107 4.465789 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986497 4.119184 3.586316 5.784574 13.123193 35 H 6.247846 5.344958 5.864171 7.792328 14.363503 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657886 3.329748 7.685704 38 H 11.132002 10.507773 9.416226 4.059949 5.615693 39 H 13.391990 12.562750 11.560977 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702959 11.331431 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917810 6.518603 5.651500 6.784379 38 H 11.430287 9.852458 8.139241 7.309607 8.353237 39 H 13.576360 12.119832 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940529 41 H 9.922948 9.026640 6.719734 5.935913 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222208 7.786732 6.640634 24 C 6.543793 7.632542 7.996979 7.391724 6.289238 25 C 7.848486 8.849803 9.096238 8.427993 7.404188 26 C 8.959509 9.998514 10.339327 9.741499 8.707826 27 C 10.184031 11.161039 11.412172 10.768733 9.792248 28 C 10.425583 11.301447 11.383111 10.643801 9.750551 29 C 9.494487 10.305150 10.272045 9.460538 8.610957 30 C 8.171976 9.038686 9.072333 8.280565 7.362020 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728092 4.846911 5.040028 5.007961 4.812419 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995275 10.102570 10.580695 10.073335 8.995899 39 H 11.058752 12.060406 12.372112 11.771787 10.783482 40 H 9.913765 10.626999 10.454898 9.577574 8.820742 41 H 7.513681 8.311043 8.231234 7.365326 6.487562 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064997 43 H 2.813101 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518354 33 H 9.578147 10.928650 11.474389 10.772803 9.401825 34 H 8.946705 10.225818 10.607213 9.789514 8.447903 35 H 11.195324 12.224249 12.143865 11.016263 9.869400 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260325 9.410267 9.523971 8.513089 7.227752 43 H 7.752967 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008713 3.572826 0.000000 35 H 13.352894 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444486 9.314618 8.853693 11.463656 39 H 2.665394 14.558644 11.651420 11.032380 13.185340 40 H 2.667071 13.165151 11.392689 10.308438 11.142384 41 H 4.583000 10.754406 8.960136 7.903358 9.014729 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425849 10.337541 8.855293 43 H 3.371978 6.051332 7.701038 9.821660 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757635948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405719626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000028 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1090 483. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000256 -0.000000519 2 9 -0.000001807 0.000002721 0.000000668 3 9 0.000000920 0.000000026 0.000000377 4 8 -0.000001580 0.000000071 -0.000000583 5 1 -0.000001699 0.000000656 -0.000000341 6 7 -0.000002507 -0.000000355 -0.000001141 7 7 -0.000000904 -0.000000586 -0.000000666 8 7 -0.000001304 -0.000000705 -0.000000849 9 7 0.000000647 -0.000000297 0.000000101 10 7 0.000003689 -0.000000758 0.000001072 11 6 -0.000001664 -0.000000347 -0.000000848 12 6 -0.000002104 -0.000000584 -0.000001157 13 6 -0.000000687 -0.000000895 -0.000000722 14 6 -0.000000695 -0.000000001 -0.000000330 15 6 -0.000000552 0.000000657 0.000000163 16 6 -0.000001250 0.000001416 0.000000224 17 6 -0.000001128 0.000002061 0.000000584 18 6 -0.000000295 0.000002076 0.000000944 19 6 0.000000388 0.000001448 0.000000839 20 6 0.000000198 0.000000673 0.000000425 21 6 0.000000001 -0.000000160 -0.000000055 22 6 -0.000000080 -0.000000192 -0.000000126 23 6 -0.000000492 -0.000000357 -0.000000404 24 6 0.000000417 -0.000000376 -0.000000029 25 6 0.000001104 -0.000000460 0.000000212 26 6 0.000000901 -0.000000600 0.000000042 27 6 0.000001551 -0.000000682 0.000000286 28 6 0.000002445 -0.000000614 0.000000671 29 6 0.000002678 -0.000000466 0.000000798 30 6 0.000002008 -0.000000404 0.000000577 31 6 0.000003139 -0.000000695 0.000000890 32 1 -0.000001655 -0.000000215 -0.000000758 33 1 -0.000002570 -0.000000641 -0.000001336 34 1 -0.000001918 0.000001430 -0.000000030 35 1 -0.000000203 0.000002646 0.000001266 36 1 0.000000697 -0.000000197 0.000000175 37 1 -0.000000843 -0.000000414 -0.000000551 38 1 0.000000211 -0.000000636 -0.000000235 39 1 0.000001393 -0.000000774 0.000000156 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002164 -0.000000302 0.000000704 42 1 0.000000007 -0.000001096 -0.000000549 43 1 -0.000000877 -0.000001380 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 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 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 50 126 DE= 1.09D-11 DEPred=-1.90D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00088 0.00344 0.00527 0.00619 0.00965 Eigenvalues --- 0.01181 0.01323 0.01488 0.01630 0.01702 Eigenvalues --- 0.01851 0.01890 0.01951 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02307 0.02457 0.02482 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04664 0.05209 0.05495 Eigenvalues --- 0.05589 0.06443 0.06543 0.07165 0.07429 Eigenvalues --- 0.07948 0.08371 0.09140 0.11873 0.12779 Eigenvalues --- 0.14174 0.15712 0.15824 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20087 0.21413 0.22095 Eigenvalues --- 0.23012 0.23129 0.23213 0.23706 0.23970 Eigenvalues --- 0.24033 0.24259 0.24648 0.24934 0.24974 Eigenvalues --- 0.25367 0.25829 0.25867 0.26214 0.26874 Eigenvalues --- 0.28694 0.29795 0.33059 0.34134 0.34775 Eigenvalues --- 0.34885 0.35385 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35940 0.35948 0.36118 0.36353 Eigenvalues --- 0.36456 0.36570 0.37033 0.38097 0.40932 Eigenvalues --- 0.41210 0.41477 0.42013 0.42862 0.43001 Eigenvalues --- 0.43766 0.44890 0.45564 0.46266 0.46329 Eigenvalues --- 0.46682 0.47309 0.47519 0.47787 0.50010 Eigenvalues --- 0.50318 0.52264 0.52452 0.52625 0.53293 Eigenvalues --- 0.53775 0.54899 0.55034 0.57067 0.57830 Eigenvalues --- 0.60968 0.67091 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.94292563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.80305652D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 -0.00000 0.00000 -0.00005 -0.00005 0.06403 D82 -3.07645 -0.00000 0.00000 -0.00005 -0.00005 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.329308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194146 7.364203 1.411656 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755044 5.899291 5.089554 5 1 0 1.811864 5.708084 5.018062 6 7 0 4.878220 6.224147 1.533832 7 7 0 4.822149 8.232178 2.564838 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130822 9.169712 15.926176 11 6 0 4.928101 7.576319 1.427609 12 6 0 4.727048 6.045463 2.830638 13 6 0 4.437070 7.514201 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346059 3.235626 17 6 0 0.554566 8.056628 2.294460 18 6 0 0.537548 9.448264 2.270518 19 6 0 1.343642 10.155476 3.146266 20 6 0 2.095165 9.442860 4.036697 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083599 6.438356 12.146922 27 6 0 0.720954 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744453 9.176057 12.536869 30 6 0 1.106522 8.695395 11.293639 31 6 0 0.174139 8.771631 14.881317 32 1 0 5.052630 8.090699 0.489247 33 1 0 4.634925 5.108485 3.351427 34 1 0 1.258520 6.267429 3.203583 35 1 0 -0.148527 9.934268 1.583071 36 1 0 2.594661 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985836 38 1 0 1.216564 5.374959 12.012048 39 1 0 0.571437 6.221782 14.214423 40 1 0 0.611086 10.235981 12.695448 41 1 0 1.258852 9.376378 10.469790 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022918 6.850469 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200342 5.439237 4.154102 4.669980 7 N 6.485008 5.219810 3.473518 4.011168 4.631541 8 N 5.303901 5.311810 3.618116 2.865222 3.618351 9 N 2.598239 7.655602 4.713874 4.189951 4.253851 10 N 9.320865 14.626523 11.545923 11.681450 11.607923 11 C 7.236779 5.126662 4.672853 4.576509 5.108090 12 C 5.570428 5.288737 4.851541 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694598 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415286 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784017 7.036721 6.335832 6.300105 26 C 4.663309 10.850612 8.384964 7.272604 7.203077 27 C 6.038812 12.026916 9.400580 8.610376 8.532672 28 C 6.743294 12.239099 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.547998 10.504361 10.525684 10.457116 32 H 8.269676 5.376550 5.225225 5.589633 6.057193 33 H 5.027581 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977723 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186394 7.624838 5.178450 5.086393 38 H 4.369988 10.877293 8.762900 7.110750 7.027176 39 H 6.720497 12.876417 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200167 9.014048 8.993664 41 H 4.954032 9.392010 5.925735 6.578424 6.594206 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905055 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017511 0.000000 10 N 15.521161 14.280626 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783927 14.312686 13 C 3.585194 2.425741 1.439033 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033275 16 C 4.138338 3.715571 3.436123 5.578499 12.897940 17 C 4.757155 4.279741 4.388884 6.619441 13.694247 18 C 5.457020 4.463551 4.867879 6.859755 13.674843 19 C 5.527073 4.017106 4.465790 6.152007 12.902398 20 C 4.936583 3.326945 3.467593 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656088 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739695 2.823622 4.818340 31 C 14.379618 13.175381 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986499 4.119185 3.586319 5.784568 13.123182 35 H 6.247848 5.344959 5.864173 7.792317 14.363479 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657891 3.329748 7.685707 38 H 11.132019 10.507793 9.416250 4.059951 5.615693 39 H 13.392004 12.562766 11.560997 5.803240 3.480454 40 H 12.604956 11.152468 10.535383 4.841802 3.482092 41 H 10.143359 8.746116 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875194 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081027 3.709524 3.552665 2.554511 1.394133 17 C 4.484410 4.662818 4.679439 3.816287 2.384573 18 C 4.846815 5.426296 5.059533 4.341405 2.786072 19 C 4.738584 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969822 7.610227 5.670959 4.773294 5.745910 25 C 10.326080 9.035677 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102663 7.267932 8.220955 27 C 12.702968 11.331444 9.338073 8.525688 9.415423 28 C 12.949202 11.759850 9.599950 8.809922 9.569899 29 C 11.978219 10.948635 8.688513 7.912543 8.566405 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972133 10.203257 10.922688 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495575 3.790411 2.785512 2.174627 35 H 5.599664 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784374 38 H 11.430304 9.852480 8.139270 7.309612 8.353222 39 H 13.576373 12.119850 10.213331 9.408434 10.341687 40 H 12.356157 11.481118 9.143442 8.407706 8.940532 41 H 9.922935 9.026628 6.719714 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487698 4.281427 23 C 6.429806 7.627407 8.222197 7.786724 6.640630 24 C 6.543785 7.632531 7.996967 7.391716 6.289233 25 C 7.848476 8.849790 9.096224 8.427983 7.404182 26 C 8.959487 9.998484 10.339298 9.741479 8.707816 27 C 10.184010 11.161010 11.412143 10.768712 9.792237 28 C 10.425571 11.301431 11.383094 10.643789 9.750544 29 C 9.494487 10.305150 10.272043 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784311 12.612887 12.634166 11.874097 11.033887 32 H 4.728091 4.846910 5.040027 5.007958 4.812416 33 H 4.037068 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286100 8.491301 9.164412 8.798784 7.666210 38 H 8.995245 10.102529 10.580656 10.073310 8.995886 39 H 11.058723 12.060368 12.372074 11.771761 10.783469 40 H 9.913773 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633205 5.290975 6.669682 7.266770 8.715783 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955932 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869767 7.065003 43 H 2.813103 3.526462 5.232354 5.432891 6.754626 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840701 11.518347 33 H 9.578163 10.928665 11.474396 10.772802 9.401824 34 H 8.946682 10.225796 10.607202 9.789515 8.447907 35 H 11.195288 12.224213 12.143844 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260346 9.410286 9.523977 8.513080 7.227742 43 H 7.752995 9.007026 9.373239 8.572307 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008713 3.572831 0.000000 35 H 13.352871 5.625587 7.021159 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292051 6.988256 10.098548 38 H 4.566917 12.444500 9.314642 8.853661 11.463608 39 H 2.665394 14.558654 11.651440 11.032351 13.185293 40 H 2.667071 13.165140 11.392683 10.308447 11.142395 41 H 4.583000 10.754393 8.960127 7.903374 9.014751 42 H 10.847165 4.578920 3.826672 4.525812 6.122842 43 H 10.749336 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425882 10.337567 8.855274 43 H 3.371978 6.051341 7.701082 9.821696 9.108207 41 42 43 41 H 0.000000 42 H 6.495839 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759234778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407318455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2816 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001070 -0.000000232 -0.000000596 2 9 -0.000001807 0.000002729 0.000000666 3 9 0.000000859 -0.000000033 0.000000320 4 8 -0.000001556 0.000000095 -0.000000572 5 1 -0.000001723 0.000000662 -0.000000343 6 7 -0.000002400 -0.000000367 -0.000001146 7 7 -0.000000974 -0.000000547 -0.000000642 8 7 -0.000001207 -0.000000705 -0.000000853 9 7 0.000000629 -0.000000261 0.000000135 10 7 0.000003698 -0.000000762 0.000001068 11 6 -0.000001686 -0.000000392 -0.000000831 12 6 -0.000002250 -0.000000567 -0.000001157 13 6 -0.000000644 -0.000000858 -0.000000712 14 6 -0.000000716 -0.000000125 -0.000000291 15 6 -0.000000581 0.000000785 0.000000112 16 6 -0.000001279 0.000001386 0.000000208 17 6 -0.000001108 0.000002070 0.000000621 18 6 -0.000000286 0.000002092 0.000000926 19 6 0.000000398 0.000001310 0.000000862 20 6 0.000000282 0.000000765 0.000000496 21 6 0.000000030 -0.000000154 -0.000000079 22 6 -0.000000073 -0.000000233 -0.000000156 23 6 -0.000000533 -0.000000375 -0.000000347 24 6 0.000000429 -0.000000361 -0.000000039 25 6 0.000001116 -0.000000460 0.000000205 26 6 0.000000896 -0.000000584 0.000000078 27 6 0.000001581 -0.000000671 0.000000260 28 6 0.000002450 -0.000000610 0.000000645 29 6 0.000002655 -0.000000498 0.000000807 30 6 0.000001988 -0.000000394 0.000000593 31 6 0.000003132 -0.000000685 0.000000892 32 1 -0.000001646 -0.000000216 -0.000000758 33 1 -0.000002577 -0.000000647 -0.000001347 34 1 -0.000001925 0.000001420 -0.000000052 35 1 -0.000000207 0.000002663 0.000001257 36 1 0.000000703 -0.000000184 0.000000182 37 1 -0.000000848 -0.000000421 -0.000000538 38 1 0.000000229 -0.000000645 -0.000000240 39 1 0.000001405 -0.000000775 0.000000165 40 1 0.000003347 -0.000000437 0.000001100 41 1 0.000002151 -0.000000301 0.000000694 42 1 -0.000000001 -0.000001086 -0.000000547 43 1 -0.000000884 -0.000001388 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001151 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 0.000000016 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 50 127 DE= -1.82D-11 DEPred=-4.33D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00099 0.00347 0.00525 0.00618 0.00962 Eigenvalues --- 0.01182 0.01322 0.01491 0.01633 0.01706 Eigenvalues --- 0.01852 0.01883 0.01951 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02298 Eigenvalues --- 0.02311 0.02458 0.02481 0.02506 0.02511 Eigenvalues --- 0.02734 0.03747 0.04663 0.05151 0.05473 Eigenvalues --- 0.05571 0.06443 0.06541 0.07136 0.07426 Eigenvalues --- 0.07948 0.08371 0.09141 0.11864 0.12779 Eigenvalues --- 0.14160 0.15712 0.15811 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16705 0.20087 0.21414 0.22094 Eigenvalues --- 0.23012 0.23120 0.23209 0.23706 0.23969 Eigenvalues --- 0.24015 0.24252 0.24647 0.24930 0.24974 Eigenvalues --- 0.25366 0.25822 0.25864 0.26214 0.26871 Eigenvalues --- 0.28688 0.29790 0.33060 0.34128 0.34774 Eigenvalues --- 0.34884 0.35371 0.35518 0.35786 0.35870 Eigenvalues --- 0.35898 0.35939 0.35948 0.36115 0.36352 Eigenvalues --- 0.36455 0.36570 0.37019 0.38050 0.40933 Eigenvalues --- 0.41196 0.41457 0.41951 0.42862 0.43001 Eigenvalues --- 0.43759 0.44889 0.45547 0.46260 0.46319 Eigenvalues --- 0.46680 0.47301 0.47517 0.47785 0.50011 Eigenvalues --- 0.50320 0.52211 0.52429 0.52625 0.53292 Eigenvalues --- 0.53752 0.54849 0.55035 0.57066 0.57816 Eigenvalues --- 0.60968 0.67050 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.60322649D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.93272542D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 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-3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05470 0.00000 0.00000 0.00005 0.00005 0.05475 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06408 D82 -3.07650 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-5.317613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343869 7.762153 2 9 0 -0.194135 7.364226 1.411637 3 9 0 2.990893 10.101069 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708090 5.018056 6 7 0 4.878221 6.224135 1.533839 7 7 0 4.822158 8.232166 2.564845 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926185 11 6 0 4.928112 7.576307 1.427617 12 6 0 4.727039 6.045453 2.830644 13 6 0 4.437063 7.514191 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235616 17 6 0 0.554576 8.056645 2.294447 18 6 0 0.537568 9.448281 2.270506 19 6 0 1.343660 10.155487 3.146260 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083652 6.438359 12.146936 27 6 0 0.721012 6.909011 13.395081 28 6 0 0.549535 8.281511 13.593657 29 6 0 0.744405 9.176051 12.536860 30 6 0 1.106470 8.695390 11.293629 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052650 8.090687 0.489256 33 1 0 4.634905 5.108474 3.351432 34 1 0 1.258514 6.267441 3.203572 35 1 0 -0.148500 9.934290 1.583055 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216659 5.374967 12.012070 39 1 0 0.571539 6.221787 14.214449 40 1 0 0.610999 10.235972 12.695431 41 1 0 1.258758 9.376371 10.469769 42 1 0 4.715252 8.544900 5.033082 43 1 0 5.022905 6.850456 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669982 7 N 6.485005 5.219809 3.473523 4.011169 4.631543 8 N 5.303896 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655612 4.713873 4.189950 4.253853 10 N 9.320865 14.626546 11.545924 11.681450 11.607926 11 C 7.236776 5.126660 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670965 4.151622 2.852399 2.983515 23 C 1.677479 8.415300 6.560756 4.408101 4.360441 24 C 2.557224 8.556815 6.030002 4.879616 4.868853 25 C 3.983333 9.784033 7.036721 6.335832 6.300108 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038812 12.026954 9.400577 8.610376 8.532682 28 C 6.743293 12.239120 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062255 8.381060 8.348569 30 C 4.997427 10.055711 6.859703 7.001891 6.986009 31 C 8.165362 13.548020 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225231 5.589634 6.057196 33 H 5.027573 5.671935 5.465582 2.679626 3.332693 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057745 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186409 7.624837 5.178451 5.086397 38 H 4.369987 10.877347 8.762894 7.110750 7.027194 39 H 6.720496 12.876467 10.421464 9.388045 9.293863 40 H 7.134598 11.671296 8.200173 9.014047 8.993654 41 H 4.954032 9.391985 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259160 3.189820 2.854649 4.636003 12.033283 16 C 4.138337 3.715571 3.436121 5.578507 12.897953 17 C 4.757154 4.279740 4.388882 6.619450 13.694266 18 C 5.457019 4.463551 4.867877 6.859764 13.674863 19 C 5.527074 4.017108 4.465790 6.152013 12.902414 20 C 4.936585 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986497 4.119183 3.586316 5.784575 13.123194 35 H 6.247847 5.344958 5.864171 7.792328 14.363505 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132001 10.507772 9.416225 4.059949 5.615693 39 H 13.391990 12.562749 11.560976 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709521 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426294 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326077 9.035671 6.991294 6.140951 7.020063 26 C 11.444589 10.011091 8.102644 7.267929 8.220967 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759844 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599663 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430286 9.852457 8.139240 7.309607 8.353238 39 H 13.576360 12.119831 10.213307 9.408431 10.341702 40 H 12.356169 11.481126 9.143455 8.407709 8.940530 41 H 9.922949 9.026640 6.719734 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664454 6.081483 5.487703 4.281430 23 C 6.429815 7.627419 8.222208 7.786732 6.640635 24 C 6.543794 7.632543 7.996979 7.391725 6.289238 25 C 7.848486 8.849804 9.096238 8.427994 7.404188 26 C 8.959510 9.998515 10.339328 9.741500 8.707827 27 C 10.184032 11.161041 11.412174 10.768734 9.792248 28 C 10.425584 11.301448 11.383112 10.643802 9.750552 29 C 9.494487 10.305151 10.272046 9.460538 8.610957 30 C 8.171976 9.038686 9.072334 8.280565 7.362020 31 C 11.784324 12.612905 12.634186 11.874112 11.033895 32 H 4.728092 4.846911 5.040028 5.007962 4.812420 33 H 4.037064 5.143735 6.065517 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286110 8.491313 9.164424 8.798792 7.666215 38 H 8.995277 10.102572 10.580696 10.073336 8.995899 39 H 11.058753 12.060408 12.372114 11.771788 10.783483 40 H 9.913766 10.626999 10.454899 9.577574 8.820742 41 H 7.513681 8.311043 8.231234 7.365326 6.487562 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583542 7.951021 35 H 6.010251 7.079627 9.171234 8.915236 9.955950 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232343 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518354 33 H 9.578146 10.928649 11.474388 10.772802 9.401825 34 H 8.946706 10.225819 10.607214 9.789515 8.447904 35 H 11.195325 12.224251 12.143866 11.016263 9.869400 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291687 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513088 7.227752 43 H 7.752965 9.006999 9.373228 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992359 5.008713 3.572825 0.000000 35 H 13.352896 5.625587 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292043 6.988267 10.098562 38 H 4.566918 12.444486 9.314617 8.853695 11.463658 39 H 2.665394 14.558643 11.651419 11.032382 13.185342 40 H 2.667071 13.165152 11.392689 10.308438 11.142385 41 H 4.583000 10.754406 8.960136 7.903358 9.014729 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425848 10.337540 8.855293 43 H 3.371978 6.051331 7.701036 9.821659 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757524310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405607990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 -0.000000264 -0.000000510 2 9 -0.000001807 0.000002720 0.000000668 3 9 0.000000927 0.000000036 0.000000383 4 8 -0.000001591 0.000000066 -0.000000586 5 1 -0.000001687 0.000000658 -0.000000342 6 7 -0.000002541 -0.000000355 -0.000001133 7 7 -0.000000882 -0.000000590 -0.000000672 8 7 -0.000001333 -0.000000701 -0.000000842 9 7 0.000000651 -0.000000311 0.000000099 10 7 0.000003685 -0.000000755 0.000001078 11 6 -0.000001657 -0.000000335 -0.000000852 12 6 -0.000002060 -0.000000598 -0.000001164 13 6 -0.000000692 -0.000000901 -0.000000730 14 6 -0.000000688 0.000000008 -0.000000332 15 6 -0.000000548 0.000000660 0.000000170 16 6 -0.000001251 0.000001417 0.000000223 17 6 -0.000001134 0.000002043 0.000000575 18 6 -0.000000296 0.000002080 0.000000946 19 6 0.000000403 0.000001467 0.000000853 20 6 0.000000178 0.000000660 0.000000408 21 6 -0.000000009 -0.000000159 -0.000000041 22 6 -0.000000081 -0.000000174 -0.000000128 23 6 -0.000000485 -0.000000348 -0.000000403 24 6 0.000000412 -0.000000378 -0.000000033 25 6 0.000001102 -0.000000465 0.000000216 26 6 0.000000903 -0.000000599 0.000000033 27 6 0.000001547 -0.000000683 0.000000290 28 6 0.000002444 -0.000000612 0.000000672 29 6 0.000002681 -0.000000462 0.000000798 30 6 0.000002010 -0.000000407 0.000000580 31 6 0.000003146 -0.000000700 0.000000880 32 1 -0.000001657 -0.000000214 -0.000000757 33 1 -0.000002568 -0.000000638 -0.000001335 34 1 -0.000001916 0.000001430 -0.000000025 35 1 -0.000000206 0.000002645 0.000001263 36 1 0.000000697 -0.000000203 0.000000172 37 1 -0.000000843 -0.000000412 -0.000000553 38 1 0.000000209 -0.000000633 -0.000000233 39 1 0.000001391 -0.000000772 0.000000154 40 1 0.000003359 -0.000000439 0.000001102 41 1 0.000002166 -0.000000302 0.000000705 42 1 0.000000007 -0.000001100 -0.000000551 43 1 -0.000000878 -0.000001377 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001151 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 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 50 128 DE= 3.14D-11 DEPred=-5.32D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00087 0.00344 0.00529 0.00619 0.00967 Eigenvalues --- 0.01181 0.01323 0.01487 0.01630 0.01701 Eigenvalues --- 0.01851 0.01892 0.01951 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02307 0.02457 0.02482 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04664 0.05227 0.05502 Eigenvalues --- 0.05600 0.06443 0.06544 0.07177 0.07430 Eigenvalues --- 0.07948 0.08371 0.09140 0.11878 0.12779 Eigenvalues --- 0.14178 0.15712 0.15829 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21413 0.22095 Eigenvalues --- 0.23013 0.23132 0.23215 0.23707 0.23970 Eigenvalues --- 0.24040 0.24263 0.24648 0.24936 0.24974 Eigenvalues --- 0.25368 0.25833 0.25868 0.26214 0.26875 Eigenvalues --- 0.28695 0.29797 0.33059 0.34136 0.34776 Eigenvalues --- 0.34886 0.35390 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35941 0.35948 0.36119 0.36353 Eigenvalues --- 0.36457 0.36570 0.37039 0.38116 0.40932 Eigenvalues --- 0.41212 0.41483 0.42041 0.42862 0.43001 Eigenvalues --- 0.43769 0.44891 0.45570 0.46269 0.46334 Eigenvalues --- 0.46684 0.47312 0.47520 0.47788 0.50011 Eigenvalues --- 0.50318 0.52283 0.52465 0.52625 0.53293 Eigenvalues --- 0.53787 0.54925 0.55034 0.57068 0.57837 Eigenvalues --- 0.60969 0.67112 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.09946210D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.68223383D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76899 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 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0.00000 -0.00006 -0.00006 0.06402 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.505114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233549 5.343869 7.762157 2 9 0 -0.194150 7.364197 1.411661 3 9 0 2.990884 10.101070 4.849360 4 8 0 2.755050 5.899291 5.089555 5 1 0 1.811870 5.708082 5.018063 6 7 0 4.878221 6.224150 1.533830 7 7 0 4.822146 8.232181 2.564836 8 7 0 4.703251 7.230547 3.464204 9 7 0 1.900225 7.716738 8.766761 10 7 0 -0.130827 9.169713 15.926174 11 6 0 4.928098 7.576322 1.427606 12 6 0 4.727050 6.045467 2.830636 13 6 0 4.437072 7.514203 4.849665 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346056 3.235629 17 6 0 0.554563 8.056623 2.294464 18 6 0 0.537543 9.448259 2.270521 19 6 0 1.343636 10.155472 3.146268 20 6 0 2.095163 9.442859 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230710 7.104948 7.620887 23 6 0 1.795490 5.502637 9.373626 24 6 0 1.660194 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083584 6.438355 12.146918 27 6 0 0.720938 6.909008 13.395060 28 6 0 0.549525 8.281514 13.593651 29 6 0 0.744467 9.176059 12.536872 30 6 0 1.106537 8.695397 11.293642 31 6 0 0.174135 8.771632 14.881315 32 1 0 5.052625 8.090703 0.489244 33 1 0 4.634930 5.108488 3.351425 34 1 0 1.258521 6.267426 3.203586 35 1 0 -0.148535 9.934261 1.583076 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646907 4.628550 9.985837 38 1 0 1.216537 5.374957 12.012041 39 1 0 0.571409 6.221780 14.214416 40 1 0 0.611111 10.235984 12.695453 41 1 0 1.258879 9.376380 10.469796 42 1 0 4.715254 8.544914 5.033073 43 1 0 5.022922 6.850472 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092549 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439236 4.154102 4.669980 7 N 6.485008 5.219812 3.473517 4.011168 4.631541 8 N 5.303903 5.311811 3.618115 2.865222 3.618351 9 N 2.598238 7.655599 4.713874 4.189951 4.253850 10 N 9.320866 14.626517 11.545922 11.681450 11.607922 11 C 7.236780 5.126663 4.672852 4.576509 5.108090 12 C 5.570430 5.288738 4.851540 3.002144 3.660184 13 C 4.248350 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041210 2.343191 3.623907 2.777721 2.479205 17 C 6.330379 1.348839 4.079573 4.160379 3.809785 18 C 7.062614 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766739 6.670956 4.151623 2.852400 2.983514 23 C 1.677479 8.415282 6.560758 4.408102 4.360437 24 C 2.557224 8.556796 6.030003 4.879617 4.868849 25 C 3.983334 9.784012 7.036721 6.335833 6.300104 26 C 4.663309 10.850601 8.384965 7.272604 7.203074 27 C 6.038812 12.026905 9.400580 8.610376 8.532669 28 C 6.743294 12.239094 9.259247 9.102691 9.041945 29 C 6.300869 11.310798 8.062250 8.381061 8.348574 30 C 4.997427 10.055716 6.859698 7.001893 6.986017 31 C 8.165363 13.547992 10.504361 10.525684 10.457115 32 H 8.269676 5.376552 5.225223 5.589633 6.057193 33 H 5.027583 5.671941 5.465581 2.679629 3.332696 34 H 4.752284 2.554243 4.517353 2.435569 1.977723 35 H 8.057734 2.576178 4.533474 6.083353 5.788170 36 H 3.748005 6.102510 2.178105 3.367574 3.651526 37 H 2.408440 9.186390 7.624838 5.178450 5.086391 38 H 4.369988 10.877278 8.762902 7.110750 7.027170 39 H 6.720497 12.876402 10.421469 9.388044 9.293844 40 H 7.134599 11.671314 8.200165 9.014049 8.993666 41 H 4.954033 9.392017 5.925733 6.578425 6.594210 42 H 4.884000 6.213772 2.329984 3.293162 4.059247 43 H 3.905057 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258238 3.349730 2.454885 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635997 12.033273 16 C 4.138339 3.715572 3.436123 5.578497 12.897936 17 C 4.757157 4.279742 4.388885 6.619438 13.694242 18 C 5.457021 4.463552 4.867879 6.859752 13.674837 19 C 5.527073 4.017106 4.465790 6.152004 12.902394 20 C 4.936582 3.326944 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273100 10.440831 9.440290 3.704946 4.818495 27 C 12.587328 11.656091 10.704397 4.843996 3.498975 28 C 12.977274 11.827616 10.998348 5.044029 2.586976 29 C 12.118936 10.814799 10.088126 4.204655 3.500507 30 C 10.751120 9.498020 8.739693 2.823622 4.818340 31 C 14.379619 13.175381 12.378944 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865368 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047431 34 H 3.986500 4.119185 3.586320 5.784566 13.123178 35 H 6.247850 5.344960 5.864174 7.792314 14.363471 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839658 7.657893 3.329748 7.685708 38 H 11.132024 10.507799 9.416257 4.059952 5.615692 39 H 13.392008 12.562770 11.561002 5.803240 3.480454 40 H 12.604954 11.152464 10.535379 4.841801 3.482092 41 H 10.143356 8.746111 8.096086 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748757 11.938783 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248786 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081027 3.709525 3.552666 2.554511 1.394133 17 C 4.484411 4.662819 4.679439 3.816287 2.384573 18 C 4.846816 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332848 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498338 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607200 23 C 8.789348 7.190232 5.611647 4.708012 5.824301 24 C 8.969822 7.610228 5.670961 4.773294 5.745909 25 C 10.326080 9.035679 6.991302 6.140951 7.020055 26 C 11.444601 10.011110 8.102668 7.267932 8.220951 27 C 12.702971 11.331448 9.338077 8.525688 9.415420 28 C 12.949202 11.759852 9.599951 8.809922 9.569897 29 C 11.978218 10.948634 8.688512 7.912542 8.566404 30 C 10.639329 9.578764 7.349321 6.542416 7.238852 31 C 14.318911 13.167379 10.972135 10.203257 10.922686 32 H 1.077320 3.125877 4.441231 5.198838 4.727003 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495576 3.790411 2.785512 2.174627 35 H 5.599665 6.360068 6.128220 5.423205 3.867523 36 H 5.842753 5.198206 2.903944 2.186798 2.666175 37 H 9.628026 7.917818 6.518610 5.651500 6.784373 38 H 11.430309 9.852486 8.139278 7.309613 8.353218 39 H 13.576377 12.119855 10.213337 9.408434 10.341682 40 H 12.356154 11.481115 9.143438 8.407705 8.940533 41 H 9.922931 9.026625 6.719708 5.935909 6.509155 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354907 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494306 5.664445 6.081475 5.487697 4.281426 23 C 6.429803 7.627404 8.222193 7.786722 6.640629 24 C 6.543782 7.632527 7.996963 7.391714 6.289232 25 C 7.848473 8.849786 9.096219 8.427980 7.404181 26 C 8.959480 9.998475 10.339289 9.741473 8.707813 27 C 10.184003 11.161001 11.412134 10.768706 9.792233 28 C 10.425568 11.301426 11.383088 10.643785 9.750542 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171980 9.038690 9.072335 8.280564 7.362018 31 C 11.784307 12.612882 12.634160 11.874093 11.033884 32 H 4.728092 4.846911 5.040027 5.007958 4.812415 33 H 4.037069 5.143740 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286098 8.491297 9.164408 8.798781 7.666209 38 H 8.995235 10.102517 10.580644 10.073302 8.995882 39 H 11.058715 12.060356 12.372062 11.771753 10.783465 40 H 9.913776 10.627012 10.454909 9.577579 8.820742 41 H 7.513701 8.311069 8.231257 7.365340 6.487568 42 H 4.061013 5.004973 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240403 6.583530 7.951007 35 H 6.010247 7.079618 9.171216 8.915217 9.955927 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736322 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684541 3.865649 6.051518 5.869769 7.065004 43 H 2.813104 3.526464 5.232357 5.432894 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840699 11.518345 33 H 9.578168 10.928669 11.474398 10.772802 9.401823 34 H 8.946676 10.225790 10.607199 9.789516 8.447908 35 H 11.195278 12.224202 12.143837 11.016259 9.869401 36 H 6.234845 7.305212 7.293868 6.206428 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260352 9.410291 9.523979 8.513078 7.227739 43 H 7.753003 9.007034 9.373242 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992343 5.008714 3.572832 0.000000 35 H 13.352864 5.625588 7.021160 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580266 10.666334 7.292053 6.988253 10.098543 38 H 4.566917 12.444504 9.314649 8.853651 11.463594 39 H 2.665394 14.558657 11.651446 11.032342 13.185279 40 H 2.667071 13.165136 11.392682 10.308450 11.142397 41 H 4.583000 10.754389 8.960124 7.903379 9.014756 42 H 10.847167 4.578920 3.826672 4.525812 6.122843 43 H 10.749339 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313336 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425891 10.337575 8.855268 43 H 3.371978 6.051344 7.701094 9.821706 9.108202 41 42 43 41 H 0.000000 42 H 6.495831 0.000000 43 H 6.739889 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759662458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407746140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001062 -0.000000236 -0.000000608 2 9 -0.000001808 0.000002733 0.000000671 3 9 0.000000850 -0.000000035 0.000000313 4 8 -0.000001557 0.000000106 -0.000000567 5 1 -0.000001724 0.000000663 -0.000000347 6 7 -0.000002400 -0.000000375 -0.000001133 7 7 -0.000000977 -0.000000537 -0.000000643 8 7 -0.000001200 -0.000000696 -0.000000838 9 7 0.000000621 -0.000000263 0.000000151 10 7 0.000003697 -0.000000762 0.000001070 11 6 -0.000001685 -0.000000400 -0.000000824 12 6 -0.000002256 -0.000000576 -0.000001181 13 6 -0.000000633 -0.000000852 -0.000000721 14 6 -0.000000714 -0.000000154 -0.000000292 15 6 -0.000000598 0.000000819 0.000000093 16 6 -0.000001282 0.000001379 0.000000214 17 6 -0.000001103 0.000002063 0.000000624 18 6 -0.000000285 0.000002104 0.000000923 19 6 0.000000403 0.000001286 0.000000866 20 6 0.000000288 0.000000769 0.000000503 21 6 0.000000031 -0.000000152 -0.000000061 22 6 -0.000000072 -0.000000230 -0.000000174 23 6 -0.000000546 -0.000000375 -0.000000327 24 6 0.000000438 -0.000000355 -0.000000056 25 6 0.000001118 -0.000000468 0.000000208 26 6 0.000000896 -0.000000581 0.000000084 27 6 0.000001588 -0.000000680 0.000000254 28 6 0.000002447 -0.000000604 0.000000648 29 6 0.000002651 -0.000000500 0.000000800 30 6 0.000001983 -0.000000387 0.000000598 31 6 0.000003135 -0.000000684 0.000000889 32 1 -0.000001645 -0.000000215 -0.000000756 33 1 -0.000002575 -0.000000646 -0.000001349 34 1 -0.000001923 0.000001419 -0.000000056 35 1 -0.000000203 0.000002664 0.000001256 36 1 0.000000706 -0.000000185 0.000000180 37 1 -0.000000847 -0.000000420 -0.000000538 38 1 0.000000233 -0.000000644 -0.000000239 39 1 0.000001408 -0.000000774 0.000000167 40 1 0.000003344 -0.000000438 0.000001100 41 1 0.000002149 -0.000000302 0.000000692 42 1 -0.000000005 -0.000001088 -0.000000546 43 1 -0.000000889 -0.000001390 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000021 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 129 DE= 1.96D-11 DEPred=-7.51D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00103 0.00348 0.00525 0.00619 0.00962 Eigenvalues --- 0.01182 0.01322 0.01491 0.01633 0.01707 Eigenvalues --- 0.01852 0.01884 0.01951 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02298 Eigenvalues --- 0.02311 0.02458 0.02481 0.02507 0.02512 Eigenvalues --- 0.02734 0.03747 0.04664 0.05158 0.05475 Eigenvalues --- 0.05572 0.06443 0.06541 0.07139 0.07427 Eigenvalues --- 0.07948 0.08371 0.09141 0.11868 0.12779 Eigenvalues --- 0.14162 0.15712 0.15813 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16706 0.20087 0.21414 0.22094 Eigenvalues --- 0.23012 0.23121 0.23210 0.23706 0.23968 Eigenvalues --- 0.24018 0.24252 0.24647 0.24931 0.24974 Eigenvalues --- 0.25366 0.25823 0.25865 0.26214 0.26872 Eigenvalues --- 0.28689 0.29790 0.33061 0.34129 0.34774 Eigenvalues --- 0.34884 0.35372 0.35518 0.35786 0.35870 Eigenvalues --- 0.35898 0.35939 0.35948 0.36116 0.36352 Eigenvalues --- 0.36455 0.36570 0.37021 0.38055 0.40933 Eigenvalues --- 0.41195 0.41457 0.41960 0.42862 0.43001 Eigenvalues --- 0.43760 0.44890 0.45549 0.46262 0.46321 Eigenvalues --- 0.46680 0.47302 0.47517 0.47785 0.50011 Eigenvalues --- 0.50320 0.52221 0.52431 0.52624 0.53292 Eigenvalues --- 0.53755 0.54857 0.55036 0.57067 0.57817 Eigenvalues --- 0.60969 0.67055 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.12004276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02994635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83856 0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 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0.00007 0.06408 D82 -3.07651 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.068218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233523 5.343869 7.762152 2 9 0 -0.194133 7.364228 1.411635 3 9 0 2.990894 10.101069 4.849365 4 8 0 2.755024 5.899292 5.089551 5 1 0 1.811843 5.708091 5.018055 6 7 0 4.878221 6.224134 1.533840 7 7 0 4.822159 8.232165 2.564846 8 7 0 4.703247 7.230532 3.464213 9 7 0 1.900213 7.716739 8.766760 10 7 0 -0.130802 9.169707 15.926186 11 6 0 4.928113 7.576306 1.427617 12 6 0 4.727038 6.045451 2.830645 13 6 0 4.437062 7.514190 4.849673 14 6 0 2.941333 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145937 16 6 0 1.276686 7.346072 3.235615 17 6 0 0.554578 8.056647 2.294446 18 6 0 0.537570 9.448283 2.270504 19 6 0 1.343662 10.155488 3.146259 20 6 0 2.095174 9.442867 4.036695 21 6 0 2.586647 7.821012 6.499979 22 6 0 2.230692 7.104948 7.620885 23 6 0 1.795471 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749150 25 6 0 1.278859 7.323873 11.084071 26 6 0 1.083657 6.438359 12.146937 27 6 0 0.721018 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744400 9.176050 12.536860 30 6 0 1.106464 8.695390 11.293628 31 6 0 0.174154 8.771627 14.881324 32 1 0 5.052653 8.090685 0.489257 33 1 0 4.634903 5.108473 3.351433 34 1 0 1.258514 6.267442 3.203571 35 1 0 -0.148497 9.934292 1.583053 36 1 0 2.594654 8.895070 6.619307 37 1 0 1.646881 4.628551 9.985834 38 1 0 1.216669 5.374967 12.012073 39 1 0 0.571549 6.221787 14.214452 40 1 0 0.610990 10.235971 12.695429 41 1 0 1.258748 9.376370 10.469767 42 1 0 4.715251 8.544899 5.033082 43 1 0 5.022903 6.850454 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446684 4.551580 0.965018 0.000000 6 N 6.823574 5.200339 5.439241 4.154102 4.669982 7 N 6.485004 5.219808 3.473523 4.011169 4.631543 8 N 5.303896 5.311806 3.618119 2.865221 3.618352 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320865 14.626549 11.545924 11.681450 11.607927 11 C 7.236775 5.126660 4.672859 4.576510 5.108093 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248342 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330390 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670966 4.151622 2.852399 2.983516 23 C 1.677479 8.415302 6.560756 4.408101 4.360442 24 C 2.557224 8.556816 6.030002 4.879616 4.868853 25 C 3.983333 9.784036 7.036721 6.335832 6.300109 26 C 4.663308 10.850654 8.384960 7.272604 7.203090 27 C 6.038811 12.026958 9.400577 8.610376 8.532684 28 C 6.743293 12.239122 9.259248 9.102690 9.041950 29 C 6.300867 11.310798 8.062256 8.381060 8.348568 30 C 4.997427 10.055711 6.859703 7.001891 6.986009 31 C 8.165362 13.548023 10.504363 10.525684 10.457119 32 H 8.269674 5.376550 5.225231 5.589634 6.057196 33 H 5.027572 5.671934 5.465582 2.679626 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977726 35 H 8.057746 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186411 7.624837 5.178451 5.086398 38 H 4.369987 10.877353 8.762893 7.110750 7.027196 39 H 6.720496 12.876473 10.421464 9.388045 9.293865 40 H 7.134598 11.671295 8.200174 9.014047 8.993654 41 H 4.954032 9.391982 5.925744 6.578422 6.594190 42 H 4.883993 6.213769 2.329985 3.293162 4.059247 43 H 3.905045 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280623 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259160 3.189820 2.854649 4.636004 12.033284 16 C 4.138337 3.715571 3.436121 5.578507 12.897955 17 C 4.757154 4.279740 4.388881 6.619451 13.694268 18 C 5.457019 4.463551 4.867877 6.859765 13.674866 19 C 5.527074 4.017108 4.465789 6.152014 12.902416 20 C 4.936585 3.326948 3.467593 5.038953 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935402 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993352 1.333174 6.837657 25 C 10.265074 9.271308 8.354482 2.431122 5.370319 26 C 11.273085 10.440815 9.440268 3.704945 4.818495 27 C 12.587313 11.656076 10.704377 4.843995 3.498975 28 C 12.977269 11.827613 10.998341 5.044029 2.586976 29 C 12.118941 10.814809 10.088133 4.204657 3.500507 30 C 10.751126 9.498031 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603586 14.047419 34 H 3.986496 4.119183 3.586316 5.784576 13.123196 35 H 6.247847 5.344958 5.864171 7.792330 14.363508 36 H 6.181468 4.673315 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657885 3.329748 7.685703 38 H 11.131999 10.507770 9.416222 4.059948 5.615693 39 H 13.391988 12.562747 11.560974 5.803238 3.480454 40 H 12.604966 11.152483 10.535396 4.841804 3.482092 41 H 10.143371 8.746135 8.096109 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748751 11.938774 43 H 4.000180 3.234101 2.078037 4.614224 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982714 3.592250 2.540330 1.555710 0.000000 16 C 4.081027 3.709520 3.552664 2.554511 1.394133 17 C 4.484410 4.662815 4.679437 3.816287 2.384573 18 C 4.846816 5.426293 5.059532 4.341405 2.786072 19 C 4.738586 5.332846 4.409898 3.854325 2.431428 20 C 4.279822 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498336 1.472222 2.424348 22 C 6.771618 5.504605 3.565832 2.556293 3.607205 23 C 8.789343 7.190223 5.611638 4.708011 5.824308 24 C 8.969819 7.610220 5.670952 4.773293 5.745916 25 C 10.326077 9.035671 6.991293 6.140951 7.020064 26 C 11.444587 10.011089 8.102642 7.267929 8.220968 27 C 12.702958 11.331428 9.338054 8.525686 9.415437 28 C 12.949200 11.759844 9.599943 8.809922 9.569907 29 C 11.978226 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349331 6.542419 7.238851 31 C 14.318909 13.167371 10.972126 10.203257 10.922697 32 H 1.077320 3.125877 4.441231 5.198840 4.727007 33 H 3.142807 1.075935 2.841010 3.309661 3.996213 34 H 4.281716 3.495570 3.790409 2.785512 2.174627 35 H 5.599663 6.360063 6.128217 5.423205 3.867523 36 H 5.842757 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917809 6.518602 5.651500 6.784380 38 H 11.430284 9.852454 8.139237 7.309606 8.353239 39 H 13.576358 12.119829 10.213304 9.408430 10.341703 40 H 12.356170 11.481127 9.143457 8.407710 8.940530 41 H 9.922950 9.026641 6.719736 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973447 4.271092 2.989937 22 C 4.494314 5.664454 6.081484 5.487703 4.281430 23 C 6.429816 7.627420 8.222209 7.786733 6.640635 24 C 6.543795 7.632544 7.996981 7.391726 6.289238 25 C 7.848488 8.849806 9.096240 8.427995 7.404189 26 C 8.959513 9.998519 10.339332 9.741502 8.707828 27 C 10.184035 11.161044 11.412177 10.768736 9.792249 28 C 10.425585 11.301450 11.383114 10.643804 9.750553 29 C 9.494488 10.305151 10.272046 9.460539 8.610957 30 C 8.171976 9.038686 9.072334 8.280565 7.362020 31 C 11.784325 12.612907 12.634188 11.874113 11.033896 32 H 4.728092 4.846911 5.040029 5.007962 4.812420 33 H 4.037064 5.143734 6.065516 6.028824 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286111 8.491314 9.164425 8.798793 7.666215 38 H 8.995280 10.102576 10.580701 10.073339 8.995901 39 H 11.058756 12.060413 12.372118 11.771791 10.783484 40 H 9.913765 10.626998 10.454898 9.577574 8.820742 41 H 7.513680 8.311041 8.231232 7.365325 6.487561 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633202 5.290970 6.669672 7.266762 8.715774 34 H 3.878637 4.599914 6.240417 6.583543 7.951022 35 H 6.010251 7.079628 9.171235 8.915237 9.955952 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827381 2.704205 2.736320 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178814 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051509 5.869760 7.064995 43 H 2.813101 3.526456 5.232342 5.432879 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664544 13.857842 12.840709 11.518355 33 H 9.578144 10.928647 11.474387 10.772802 9.401825 34 H 8.946709 10.225821 10.607215 9.789515 8.447903 35 H 11.195329 12.224255 12.143869 11.016264 9.869400 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260322 9.410264 9.523970 8.513089 7.227753 43 H 7.752962 9.006996 9.373226 8.572313 7.246855 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992360 5.008713 3.572825 0.000000 35 H 13.352899 5.625588 7.021154 4.248711 0.000000 36 H 8.610168 6.653293 5.401845 4.511868 5.828268 37 H 6.580261 10.666332 7.292042 6.988268 10.098564 38 H 4.566918 12.444484 9.314614 8.853698 11.463663 39 H 2.665394 14.558642 11.651416 11.032385 13.185348 40 H 2.667071 13.165153 11.392690 10.308437 11.142384 41 H 4.583000 10.754408 8.960137 7.903356 9.014727 42 H 10.847158 4.578919 3.826672 4.525810 6.122840 43 H 10.749322 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201787 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425844 10.337537 8.855295 43 H 3.371978 6.051330 7.701032 9.821655 9.108225 41 42 43 41 H 0.000000 42 H 6.495868 0.000000 43 H 6.739926 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757306584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405390265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001115 -0.000000269 -0.000000498 2 9 -0.000001807 0.000002719 0.000000668 3 9 0.000000935 0.000000044 0.000000390 4 8 -0.000001595 0.000000062 -0.000000588 5 1 -0.000001683 0.000000657 -0.000000342 6 7 -0.000002559 -0.000000353 -0.000001131 7 7 -0.000000870 -0.000000595 -0.000000677 8 7 -0.000001350 -0.000000701 -0.000000841 9 7 0.000000655 -0.000000318 0.000000095 10 7 0.000003684 -0.000000754 0.000001078 11 6 -0.000001653 -0.000000329 -0.000000854 12 6 -0.000002035 -0.000000602 -0.000001166 13 6 -0.000000699 -0.000000907 -0.000000732 14 6 -0.000000683 0.000000025 -0.000000338 15 6 -0.000000542 0.000000643 0.000000179 16 6 -0.000001248 0.000001421 0.000000224 17 6 -0.000001139 0.000002038 0.000000568 18 6 -0.000000297 0.000002077 0.000000947 19 6 0.000000404 0.000001490 0.000000852 20 6 0.000000167 0.000000647 0.000000398 21 6 -0.000000015 -0.000000159 -0.000000036 22 6 -0.000000083 -0.000000167 -0.000000124 23 6 -0.000000478 -0.000000343 -0.000000410 24 6 0.000000409 -0.000000380 -0.000000031 25 6 0.000001100 -0.000000466 0.000000218 26 6 0.000000904 -0.000000599 0.000000025 27 6 0.000001543 -0.000000687 0.000000294 28 6 0.000002444 -0.000000614 0.000000673 29 6 0.000002685 -0.000000455 0.000000794 30 6 0.000002014 -0.000000411 0.000000578 31 6 0.000003146 -0.000000700 0.000000884 32 1 -0.000001659 -0.000000214 -0.000000757 33 1 -0.000002566 -0.000000637 -0.000001333 34 1 -0.000001915 0.000001431 -0.000000022 35 1 -0.000000206 0.000002642 0.000001264 36 1 0.000000697 -0.000000205 0.000000171 37 1 -0.000000843 -0.000000410 -0.000000555 38 1 0.000000205 -0.000000632 -0.000000232 39 1 0.000001389 -0.000000772 0.000000154 40 1 0.000003360 -0.000000438 0.000001103 41 1 0.000002168 -0.000000302 0.000000707 42 1 0.000000008 -0.000001102 -0.000000551 43 1 -0.000000877 -0.000001376 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 Search for a local minimum. Step number 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 50 130 DE= -5.91D-12 DEPred=-1.07D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00087 0.00345 0.00530 0.00620 0.00968 Eigenvalues --- 0.01180 0.01324 0.01486 0.01630 0.01701 Eigenvalues --- 0.01851 0.01895 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02306 0.02457 0.02483 0.02507 0.02509 Eigenvalues --- 0.02735 0.03748 0.04665 0.05248 0.05509 Eigenvalues --- 0.05618 0.06443 0.06545 0.07192 0.07432 Eigenvalues --- 0.07949 0.08371 0.09140 0.11885 0.12779 Eigenvalues --- 0.14185 0.15712 0.15836 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21413 0.22096 Eigenvalues --- 0.23013 0.23136 0.23217 0.23707 0.23970 Eigenvalues --- 0.24048 0.24268 0.24649 0.24938 0.24975 Eigenvalues --- 0.25369 0.25836 0.25870 0.26214 0.26877 Eigenvalues --- 0.28698 0.29800 0.33058 0.34140 0.34777 Eigenvalues --- 0.34887 0.35397 0.35518 0.35788 0.35871 Eigenvalues --- 0.35899 0.35941 0.35949 0.36120 0.36353 Eigenvalues --- 0.36457 0.36570 0.37046 0.38140 0.40932 Eigenvalues --- 0.41215 0.41488 0.42077 0.42863 0.43001 Eigenvalues --- 0.43774 0.44892 0.45578 0.46272 0.46343 Eigenvalues --- 0.46685 0.47316 0.47522 0.47789 0.50011 Eigenvalues --- 0.50318 0.52304 0.52485 0.52625 0.53293 Eigenvalues --- 0.53801 0.54958 0.55036 0.57069 0.57843 Eigenvalues --- 0.60970 0.67137 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.15399265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50675 0.49325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 -0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 -0.00000 0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 -0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 -0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 -0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 -0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 -0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 -0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 0.00000 2.71938 R13 2.53289 -0.00000 -0.00000 0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 -0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 0.00000 2.03322 R18 2.92184 0.00000 -0.00000 0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 -0.00000 -0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 0.00000 2.62781 R25 2.61313 0.00000 -0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 -0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 -0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 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1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 -0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 -0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 -0.00000 0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 -0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 -0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 -0.00000 0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 -0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 -0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 -0.00000 0.00000 1.88811 A20 1.92175 -0.00000 -0.00000 0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 -0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13376 D77 -3.13293 0.00000 -0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 -0.00003 0.00000 -0.00003 -3.08793 D80 0.05475 -0.00000 -0.00003 -0.00000 -0.00003 0.05472 D81 0.06408 -0.00000 -0.00003 -0.00000 -0.00003 0.06405 D82 -3.07645 -0.00000 -0.00003 -0.00000 -0.00003 -3.07648 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 -0.00000 0.00000 -0.00000 0.00773 D85 0.00209 0.00000 -0.00000 0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 -0.00000 0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 -0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 -0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-8.179843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233536 5.343869 7.762155 2 9 0 -0.194141 7.364213 1.411647 3 9 0 2.990888 10.101070 4.849363 4 8 0 2.755037 5.899292 5.089553 5 1 0 1.811856 5.708087 5.018059 6 7 0 4.878220 6.224142 1.533835 7 7 0 4.822152 8.232173 2.564841 8 7 0 4.703249 7.230539 3.464209 9 7 0 1.900219 7.716739 8.766761 10 7 0 -0.130815 9.169710 15.926180 11 6 0 4.928105 7.576314 1.427612 12 6 0 4.727044 6.045459 2.830641 13 6 0 4.437067 7.514197 4.849669 14 6 0 2.941340 7.292353 5.172518 15 6 0 2.057298 8.057101 4.145940 16 6 0 1.276686 7.346064 3.235622 17 6 0 0.554571 8.056635 2.294454 18 6 0 0.537557 9.448271 2.270512 19 6 0 1.343649 10.155480 3.146263 20 6 0 2.095169 9.442863 4.036696 21 6 0 2.586654 7.821012 6.499980 22 6 0 2.230701 7.104948 7.620886 23 6 0 1.795480 5.502638 9.373625 24 6 0 1.660189 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083621 6.438357 12.146928 27 6 0 0.720979 6.909010 13.395072 28 6 0 0.549531 8.281512 13.593654 29 6 0 0.744433 9.176054 12.536866 30 6 0 1.106500 8.695393 11.293635 31 6 0 0.174145 8.771630 14.881320 32 1 0 5.052638 8.090694 0.489251 33 1 0 4.634916 5.108480 3.351429 34 1 0 1.258518 6.267434 3.203578 35 1 0 -0.148515 9.934277 1.583064 36 1 0 2.594658 8.895070 6.619307 37 1 0 1.646894 4.628550 9.985835 38 1 0 1.216604 5.374962 12.012057 39 1 0 0.571480 6.221784 14.214434 40 1 0 0.611049 10.235977 12.695441 41 1 0 1.258813 9.376375 10.469781 42 1 0 4.715253 8.544906 5.033078 43 1 0 5.022912 6.850463 5.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092556 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200341 5.439238 4.154102 4.669981 7 N 6.485006 5.219809 3.473520 4.011169 4.631541 8 N 5.303899 5.311808 3.618117 2.865222 3.618351 9 N 2.598239 7.655606 4.713873 4.189951 4.253852 10 N 9.320865 14.626534 11.545923 11.681450 11.607925 11 C 7.236777 5.126660 4.672855 4.576510 5.108091 12 C 5.570426 5.288735 4.851542 3.002143 3.660183 13 C 4.248346 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041215 2.343191 3.623907 2.777721 2.479206 17 C 6.330385 1.348839 4.079573 4.160379 3.809786 18 C 7.062620 2.369879 3.618764 5.045737 4.812674 19 C 6.726809 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843696 2.389700 2.694598 22 C 1.766739 6.670961 4.151623 2.852400 2.983515 23 C 1.677479 8.415292 6.560757 4.408101 4.360440 24 C 2.557224 8.556807 6.030002 4.879617 4.868851 25 C 3.983333 9.784024 7.036721 6.335832 6.300107 26 C 4.663308 10.850628 8.384962 7.272604 7.203082 27 C 6.038812 12.026933 9.400579 8.610376 8.532677 28 C 6.743294 12.239108 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062253 8.381060 8.348571 30 C 4.997427 10.055714 6.859700 7.001892 6.986013 31 C 8.165363 13.548008 10.504362 10.525684 10.457117 32 H 8.269675 5.376550 5.225227 5.589633 6.057194 33 H 5.027578 5.671938 5.465582 2.679628 3.332695 34 H 4.752289 2.554243 4.517353 2.435569 1.977724 35 H 8.057740 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186401 7.624837 5.178450 5.086395 38 H 4.369987 10.877316 8.762897 7.110750 7.027183 39 H 6.720497 12.876439 10.421467 9.388045 9.293855 40 H 7.134599 11.671305 8.200169 9.014048 8.993660 41 H 4.954032 9.392000 5.925739 6.578424 6.594200 42 H 4.883996 6.213770 2.329985 3.293162 4.059247 43 H 3.905051 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506638 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312683 13 C 3.585194 2.425741 1.439032 4.671212 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636001 12.033278 16 C 4.138338 3.715571 3.436122 5.578503 12.897946 17 C 4.757155 4.279740 4.388883 6.619445 13.694256 18 C 5.457019 4.463550 4.867878 6.859759 13.674852 19 C 5.527073 4.017107 4.465790 6.152010 12.902406 20 C 4.936583 3.326946 3.467593 5.038950 12.099150 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808962 2.298151 7.752033 24 C 8.845133 7.970456 6.993355 1.333174 6.837658 25 C 10.265076 9.271310 8.354486 2.431122 5.370319 26 C 11.273092 10.440823 9.440279 3.704946 4.818495 27 C 12.587320 11.656083 10.704386 4.843996 3.498975 28 C 12.977271 11.827614 10.998344 5.044029 2.586976 29 C 12.118938 10.814804 10.088129 4.204656 3.500507 30 C 10.751123 9.498025 8.739697 2.823623 4.818340 31 C 14.379616 13.175380 12.378940 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603590 14.047425 34 H 3.986498 4.119184 3.586318 5.784571 13.123188 35 H 6.247847 5.344958 5.864172 7.792322 14.363491 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188236 8.839656 7.657889 3.329748 7.685706 38 H 11.132011 10.507784 9.416240 4.059950 5.615693 39 H 13.391998 12.562759 11.560988 5.803239 3.480454 40 H 12.604960 11.152474 10.535388 4.841802 3.482092 41 H 10.143363 8.746123 8.096098 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938778 43 H 4.000180 3.234101 2.078037 4.614229 11.875189 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552665 2.554511 1.394133 17 C 4.484409 4.662817 4.679438 3.816287 2.384573 18 C 4.846815 5.426295 5.059533 4.341405 2.786072 19 C 4.738584 5.332847 4.409898 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771618 5.504607 3.565835 2.556293 3.607203 23 C 8.789346 7.190227 5.611642 4.708012 5.824304 24 C 8.969820 7.610224 5.670956 4.773294 5.745912 25 C 10.326079 9.035674 6.991298 6.140951 7.020060 26 C 11.444594 10.011099 8.102655 7.267931 8.220960 27 C 12.702964 11.331438 9.338065 8.525687 9.415429 28 C 12.949201 11.759848 9.599947 8.809922 9.569902 29 C 11.978222 10.948636 8.688516 7.912543 8.566405 30 C 10.639333 9.578766 7.349326 6.542418 7.238852 31 C 14.318909 13.167375 10.972131 10.203257 10.922692 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281716 3.495573 3.790410 2.785512 2.174627 35 H 5.599663 6.360065 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917813 6.518606 5.651500 6.784377 38 H 11.430296 9.852470 8.139257 7.309610 8.353229 39 H 13.576368 12.119842 10.213320 9.408432 10.341693 40 H 12.356162 11.481121 9.143447 8.407707 8.940531 41 H 9.922941 9.026633 6.719722 5.935911 6.509150 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676679 4.973446 4.271091 2.989937 22 C 4.494310 5.664450 6.081480 5.487700 4.281428 23 C 6.429810 7.627412 8.222202 7.786728 6.640632 24 C 6.543789 7.632536 7.996973 7.391720 6.289235 25 C 7.848480 8.849796 9.096230 8.427988 7.404185 26 C 8.959497 9.998498 10.339311 9.741488 8.707821 27 C 10.184019 11.161023 11.412156 10.768722 9.792242 28 C 10.425577 11.301439 11.383102 10.643795 9.750548 29 C 9.494488 10.305151 10.272045 9.460537 8.610955 30 C 8.171978 9.038688 9.072335 8.280565 7.362020 31 C 11.784316 12.612895 12.634175 11.874104 11.033891 32 H 4.728091 4.846910 5.040027 5.007959 4.812417 33 H 4.037067 5.143737 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900730 2.686902 37 H 7.286105 8.491306 9.164417 8.798787 7.666212 38 H 8.995258 10.102547 10.580673 10.073321 8.995892 39 H 11.058736 12.060385 12.372091 11.771772 10.783475 40 H 9.913771 10.627006 10.454904 9.577577 8.820742 41 H 7.513691 8.311056 8.231245 7.365333 6.487565 42 H 4.061011 5.004972 5.089300 4.185896 2.943458 43 H 4.396155 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455533 5.537629 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810159 9.939752 11.272960 33 H 4.633204 5.290973 6.669678 7.266767 8.715780 34 H 3.878636 4.599911 6.240410 6.583537 7.951015 35 H 6.010249 7.079623 9.171226 8.915228 9.955940 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184108 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465607 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865647 6.051514 5.869765 7.065000 43 H 2.813102 3.526460 5.232349 5.432886 6.754621 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425166 13.664548 13.857842 12.840704 11.518350 33 H 9.578156 10.928658 11.474393 10.772802 9.401824 34 H 8.946693 10.225806 10.607208 9.789515 8.447906 35 H 11.195305 12.224230 12.143854 11.016262 9.869402 36 H 6.234843 7.305210 7.293869 6.206431 4.909565 37 H 2.874543 4.204843 5.250209 5.291690 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260337 9.410278 9.523974 8.513083 7.227746 43 H 7.752982 9.007015 9.373234 8.572309 7.246849 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894011 4.154534 0.000000 34 H 11.992352 5.008713 3.572828 0.000000 35 H 13.352883 5.625586 7.021157 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292048 6.988261 10.098554 38 H 4.566918 12.444494 9.314631 8.853675 11.463630 39 H 2.665394 14.558649 11.651431 11.032364 13.185315 40 H 2.667071 13.165145 11.392686 10.308444 11.142392 41 H 4.583000 10.754398 8.960131 7.903368 9.014742 42 H 10.847162 4.578919 3.826672 4.525811 6.122841 43 H 10.749330 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585738 2.201785 0.000000 39 H 8.302148 4.644993 2.446172 0.000000 40 H 6.530861 6.313333 4.946026 4.292162 0.000000 41 H 4.103936 4.788178 4.288554 4.944320 2.472261 42 H 2.671265 7.020148 8.425867 10.337556 8.855282 43 H 3.371978 6.051337 7.701062 9.821680 9.108214 41 42 43 41 H 0.000000 42 H 6.495850 0.000000 43 H 6.739908 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355839 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758514651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406598326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2132 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000245 -0.000000569 2 9 -0.000001809 0.000002723 0.000000662 3 9 0.000000861 -0.000000029 0.000000323 4 8 -0.000001574 0.000000073 -0.000000581 5 1 -0.000001701 0.000000665 -0.000000338 6 7 -0.000002455 -0.000000365 -0.000001146 7 7 -0.000000934 -0.000000562 -0.000000659 8 7 -0.000001263 -0.000000714 -0.000000855 9 7 0.000000642 -0.000000281 0.000000113 10 7 0.000003691 -0.000000754 0.000001085 11 6 -0.000001675 -0.000000360 -0.000000842 12 6 -0.000002172 -0.000000581 -0.000001149 13 6 -0.000000669 -0.000000876 -0.000000704 14 6 -0.000000708 -0.000000078 -0.000000301 15 6 -0.000000568 0.000000760 0.000000129 16 6 -0.000001268 0.000001404 0.000000208 17 6 -0.000001121 0.000002053 0.000000604 18 6 -0.000000290 0.000002086 0.000000935 19 6 0.000000420 0.000001354 0.000000880 20 6 0.000000260 0.000000748 0.000000474 21 6 0.000000016 -0.000000154 -0.000000068 22 6 -0.000000071 -0.000000204 -0.000000148 23 6 -0.000000511 -0.000000360 -0.000000370 24 6 0.000000416 -0.000000371 -0.000000016 25 6 0.000001112 -0.000000462 0.000000204 26 6 0.000000902 -0.000000590 0.000000063 27 6 0.000001566 -0.000000650 0.000000280 28 6 0.000002447 -0.000000606 0.000000662 29 6 0.000002658 -0.000000495 0.000000825 30 6 0.000001991 -0.000000398 0.000000593 31 6 0.000003148 -0.000000711 0.000000841 32 1 -0.000001650 -0.000000215 -0.000000760 33 1 -0.000002575 -0.000000641 -0.000001341 34 1 -0.000001922 0.000001420 -0.000000039 35 1 -0.000000212 0.000002658 0.000001254 36 1 0.000000698 -0.000000191 0.000000178 37 1 -0.000000847 -0.000000423 -0.000000543 38 1 0.000000224 -0.000000642 -0.000000237 39 1 0.000001403 -0.000000774 0.000000158 40 1 0.000003350 -0.000000444 0.000001096 41 1 0.000002155 -0.000000299 0.000000695 42 1 0.000000004 -0.000001090 -0.000000550 43 1 -0.000000880 -0.000001381 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 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 50 131 DE= -3.27D-11 DEPred=-8.18D-12 R= 4.00D+00 Trust test= 4.00D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00102 0.00348 0.00527 0.00619 0.00964 Eigenvalues --- 0.01182 0.01323 0.01491 0.01633 0.01706 Eigenvalues --- 0.01852 0.01887 0.01951 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02311 0.02457 0.02482 0.02507 0.02511 Eigenvalues --- 0.02734 0.03747 0.04664 0.05197 0.05489 Eigenvalues --- 0.05583 0.06443 0.06542 0.07156 0.07428 Eigenvalues --- 0.07949 0.08371 0.09140 0.11873 0.12779 Eigenvalues --- 0.14172 0.15712 0.15819 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16706 0.20087 0.21413 0.22095 Eigenvalues --- 0.23013 0.23127 0.23212 0.23706 0.23969 Eigenvalues --- 0.24026 0.24257 0.24647 0.24932 0.24974 Eigenvalues --- 0.25367 0.25827 0.25866 0.26214 0.26874 Eigenvalues --- 0.28692 0.29792 0.33060 0.34132 0.34775 Eigenvalues --- 0.34885 0.35378 0.35518 0.35786 0.35870 Eigenvalues --- 0.35898 0.35940 0.35948 0.36117 0.36352 Eigenvalues --- 0.36456 0.36570 0.37027 0.38083 0.40933 Eigenvalues --- 0.41209 0.41470 0.41991 0.42862 0.43001 Eigenvalues --- 0.43765 0.44890 0.45560 0.46262 0.46324 Eigenvalues --- 0.46682 0.47306 0.47518 0.47787 0.50011 Eigenvalues --- 0.50319 0.52245 0.52445 0.52626 0.53293 Eigenvalues --- 0.53766 0.54874 0.55036 0.57066 0.57824 Eigenvalues --- 0.60968 0.67072 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.26905336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02068747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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-0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 -0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 -0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 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0.00002 0.06407 D82 -3.07648 0.00000 0.00000 0.00002 0.00002 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.305715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194136 7.364224 1.411640 3 9 0 2.990893 10.101070 4.849364 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811847 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822157 8.232167 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427615 12 6 0 4.727040 6.045453 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554576 8.056643 2.294449 18 6 0 0.537566 9.448279 2.270507 19 6 0 1.343658 10.155486 3.146260 20 6 0 2.095173 9.442866 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438359 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744409 9.176051 12.536861 30 6 0 1.106474 8.695391 11.293630 31 6 0 0.174150 8.771628 14.881323 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634907 5.108475 3.351431 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148502 9.934288 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646885 4.628551 9.985834 38 1 0 1.216651 5.374966 12.012069 39 1 0 0.571529 6.221786 14.214447 40 1 0 0.611006 10.235973 12.695432 41 1 0 1.258766 9.376371 10.469771 42 1 0 4.715252 8.544901 5.033081 43 1 0 5.022906 6.850457 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626544 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850646 8.384961 7.272604 7.203088 27 C 6.038812 12.026950 9.400578 8.610376 8.532682 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062255 8.381060 8.348569 30 C 4.997427 10.055711 6.859702 7.001891 6.986010 31 C 8.165362 13.548018 10.504363 10.525684 10.457119 32 H 8.269674 5.376549 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178451 5.086397 38 H 4.369987 10.877342 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293862 40 H 7.134598 11.671297 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925742 6.578423 6.594193 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897952 17 C 4.757154 4.279740 4.388882 6.619449 13.694264 18 C 5.457019 4.463550 4.867877 6.859763 13.674861 19 C 5.527073 4.017107 4.465789 6.152013 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986496 4.119183 3.586316 5.784574 13.123193 35 H 6.247846 5.344957 5.864171 7.792327 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507774 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011092 8.102646 7.267930 8.220966 27 C 12.702960 11.331432 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688519 7.912544 8.566406 30 C 10.639336 9.578768 7.349330 6.542418 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281716 3.495571 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430288 9.852459 8.139243 7.309608 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481125 9.143455 8.407709 8.940530 41 H 9.922948 9.026639 6.719733 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627417 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959508 9.998512 10.339325 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494487 10.305150 10.272045 9.460538 8.610956 30 C 8.171976 9.038686 9.072334 8.280565 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728091 4.846910 5.040027 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164423 8.798791 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058750 12.060404 12.372110 11.771785 10.783481 40 H 9.913766 10.626999 10.454899 9.577575 8.820742 41 H 7.513682 8.311045 8.231235 7.365327 6.487562 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518354 33 H 9.578148 10.928651 11.474389 10.772803 9.401825 34 H 8.946704 10.225816 10.607213 9.789514 8.447903 35 H 11.195322 12.224247 12.143864 11.016263 9.869400 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260327 9.410268 9.523972 8.513088 7.227752 43 H 7.752968 9.007002 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008712 3.572826 0.000000 35 H 13.352893 5.625586 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098561 38 H 4.566918 12.444487 9.314619 8.853691 11.463653 39 H 2.665394 14.558644 11.651421 11.032378 13.185338 40 H 2.667071 13.165151 11.392689 10.308438 11.142385 41 H 4.583000 10.754405 8.960136 7.903359 9.014731 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425851 10.337542 8.855291 43 H 3.371978 6.051332 7.701041 9.821663 9.108223 41 42 43 41 H 0.000000 42 H 6.495863 0.000000 43 H 6.739921 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757753659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405837334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000249 -0.000000525 2 9 -0.000001806 0.000002721 0.000000665 3 9 0.000000914 0.000000017 0.000000371 4 8 -0.000001574 0.000000072 -0.000000583 5 1 -0.000001704 0.000000655 -0.000000339 6 7 -0.000002485 -0.000000352 -0.000001151 7 7 -0.000000917 -0.000000584 -0.000000661 8 7 -0.000001289 -0.000000710 -0.000000857 9 7 0.000000646 -0.000000289 0.000000097 10 7 0.000003691 -0.000000758 0.000001071 11 6 -0.000001669 -0.000000353 -0.000000849 12 6 -0.000002130 -0.000000575 -0.000001144 13 6 -0.000000685 -0.000000892 -0.000000714 14 6 -0.000000699 -0.000000009 -0.000000322 15 6 -0.000000547 0.000000663 0.000000164 16 6 -0.000001253 0.000001414 0.000000220 17 6 -0.000001128 0.000002069 0.000000588 18 6 -0.000000294 0.000002071 0.000000942 19 6 0.000000385 0.000001435 0.000000839 20 6 0.000000210 0.000000686 0.000000433 21 6 0.000000007 -0.000000161 -0.000000070 22 6 -0.000000078 -0.000000202 -0.000000121 23 6 -0.000000493 -0.000000362 -0.000000406 24 6 0.000000416 -0.000000376 -0.000000022 25 6 0.000001106 -0.000000455 0.000000209 26 6 0.000000900 -0.000000600 0.000000046 27 6 0.000001553 -0.000000675 0.000000285 28 6 0.000002447 -0.000000617 0.000000667 29 6 0.000002675 -0.000000470 0.000000803 30 6 0.000002007 -0.000000405 0.000000576 31 6 0.000003137 -0.000000694 0.000000891 32 1 -0.000001653 -0.000000216 -0.000000759 33 1 -0.000002572 -0.000000643 -0.000001336 34 1 -0.000001921 0.000001428 -0.000000032 35 1 -0.000000205 0.000002648 0.000001265 36 1 0.000000696 -0.000000194 0.000000178 37 1 -0.000000844 -0.000000416 -0.000000549 38 1 0.000000213 -0.000000638 -0.000000236 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002164 -0.000000301 0.000000703 42 1 0.000000007 -0.000001093 -0.000000549 43 1 -0.000000876 -0.000001380 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 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 0.000000011 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 50 132 DE= -2.73D-11 DEPred=-1.31D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00346 0.00529 0.00619 0.00967 Eigenvalues --- 0.01181 0.01324 0.01488 0.01631 0.01703 Eigenvalues --- 0.01851 0.01893 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02308 0.02457 0.02482 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04664 0.05232 0.05503 Eigenvalues --- 0.05603 0.06443 0.06544 0.07179 0.07431 Eigenvalues --- 0.07949 0.08371 0.09140 0.11881 0.12779 Eigenvalues --- 0.14180 0.15712 0.15830 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21413 0.22095 Eigenvalues --- 0.23013 0.23132 0.23216 0.23707 0.23970 Eigenvalues --- 0.24041 0.24263 0.24649 0.24936 0.24974 Eigenvalues --- 0.25368 0.25833 0.25868 0.26214 0.26875 Eigenvalues --- 0.28696 0.29797 0.33059 0.34137 0.34776 Eigenvalues --- 0.34886 0.35391 0.35518 0.35788 0.35871 Eigenvalues --- 0.35898 0.35941 0.35948 0.36119 0.36353 Eigenvalues --- 0.36457 0.36570 0.37039 0.38117 0.40933 Eigenvalues --- 0.41216 0.41487 0.42044 0.42862 0.43001 Eigenvalues --- 0.43769 0.44891 0.45571 0.46268 0.46334 Eigenvalues --- 0.46684 0.47313 0.47520 0.47788 0.50011 Eigenvalues --- 0.50319 0.52288 0.52468 0.52625 0.53293 Eigenvalues --- 0.53787 0.54926 0.55035 0.57068 0.57838 Eigenvalues --- 0.60969 0.67112 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.73247491D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.36154574D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 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D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00004 -0.00004 0.05471 D81 0.06407 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0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.992811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811862 5.708085 5.018061 6 7 0 4.878220 6.224145 1.533833 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928102 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145942 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294459 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343644 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083606 6.438356 12.146924 27 6 0 0.720962 6.909009 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744447 9.176056 12.536868 30 6 0 1.106515 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052633 8.090698 0.489248 33 1 0 4.634922 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203582 35 1 0 -0.148523 9.934270 1.583069 36 1 0 2.594661 8.895070 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216576 5.374960 12.012051 39 1 0 0.571451 6.221782 14.214427 40 1 0 0.611075 10.235980 12.695446 41 1 0 1.258840 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022917 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011168 4.631541 8 N 5.303901 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851541 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809785 18 C 7.062617 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556802 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300106 26 C 4.663308 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062252 8.381061 8.348572 30 C 4.997427 10.055714 6.859699 7.001892 6.986015 31 C 8.165363 13.548001 10.504362 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057193 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435569 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877300 8.762899 7.110750 7.027178 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671308 8.200167 9.014048 8.993663 41 H 4.954032 9.392006 5.925736 6.578424 6.594204 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138338 3.715572 3.436122 5.578500 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694249 18 C 5.457020 4.463551 4.867879 6.859756 13.674845 19 C 5.527073 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454950 7.935406 6.808964 2.298151 7.752033 24 C 8.845134 7.970457 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440284 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175381 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123183 35 H 6.247848 5.344959 5.864173 7.792319 14.363482 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152470 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738584 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167377 10.972133 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518608 5.651500 6.784375 38 H 11.430301 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213328 9.408433 10.341688 40 H 12.356159 11.481119 9.143443 8.407706 8.940532 41 H 9.922937 9.026630 6.719717 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081478 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786725 6.640631 24 C 6.543786 7.632532 7.996968 7.391717 6.289234 25 C 7.848477 8.849791 9.096225 8.427985 7.404183 26 C 8.959490 9.998488 10.339302 9.741482 8.707817 27 C 10.184012 11.161014 11.412147 10.768715 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494487 10.305150 10.272044 9.460535 8.610954 30 C 8.171978 9.038689 9.072335 8.280564 7.362019 31 C 11.784312 12.612889 12.634168 11.874099 11.033888 32 H 4.728091 4.846910 5.040027 5.007959 4.812416 33 H 4.037068 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491302 9.164413 8.798785 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058727 12.060373 12.372079 11.771764 10.783470 40 H 9.913772 10.627008 10.454906 9.577577 8.820742 41 H 7.513695 8.311061 8.231249 7.365335 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633205 5.290975 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240407 6.583534 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869767 7.065002 43 H 2.813103 3.526461 5.232352 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946685 10.225799 10.607204 9.789515 8.447906 35 H 11.195293 12.224218 12.143846 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373238 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008713 3.572830 0.000000 35 H 13.352874 5.625587 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511866 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098549 38 H 4.566917 12.444498 9.314639 8.853665 11.463615 39 H 2.665394 14.558653 11.651437 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308446 11.142393 41 H 4.583000 10.754395 8.960128 7.903372 9.014747 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425877 10.337564 8.855276 43 H 3.371978 6.051340 7.701076 9.821691 9.108209 41 42 43 41 H 0.000000 42 H 6.495842 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758994309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407077988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2014 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 -0.000000240 -0.000000586 2 9 -0.000001807 0.000002729 0.000000668 3 9 0.000000867 -0.000000022 0.000000328 4 8 -0.000001563 0.000000091 -0.000000574 5 1 -0.000001715 0.000000662 -0.000000344 6 7 -0.000002428 -0.000000369 -0.000001138 7 7 -0.000000956 -0.000000551 -0.000000648 8 7 -0.000001229 -0.000000701 -0.000000847 9 7 0.000000632 -0.000000271 0.000000134 10 7 0.000003695 -0.000000760 0.000001072 11 6 -0.000001680 -0.000000383 -0.000000832 12 6 -0.000002215 -0.000000578 -0.000001166 13 6 -0.000000649 -0.000000864 -0.000000719 14 6 -0.000000710 -0.000000110 -0.000000298 15 6 -0.000000580 0.000000776 0.000000116 16 6 -0.000001275 0.000001389 0.000000212 17 6 -0.000001112 0.000002060 0.000000614 18 6 -0.000000287 0.000002095 0.000000929 19 6 0.000000404 0.000001328 0.000000865 20 6 0.000000264 0.000000749 0.000000481 21 6 0.000000023 -0.000000153 -0.000000066 22 6 -0.000000074 -0.000000221 -0.000000159 23 6 -0.000000528 -0.000000369 -0.000000349 24 6 0.000000427 -0.000000363 -0.000000042 25 6 0.000001114 -0.000000464 0.000000208 26 6 0.000000898 -0.000000586 0.000000072 27 6 0.000001577 -0.000000674 0.000000264 28 6 0.000002448 -0.000000608 0.000000652 29 6 0.000002658 -0.000000493 0.000000804 30 6 0.000001990 -0.000000393 0.000000593 31 6 0.000003137 -0.000000690 0.000000885 32 1 -0.000001648 -0.000000215 -0.000000758 33 1 -0.000002574 -0.000000645 -0.000001345 34 1 -0.000001922 0.000001421 -0.000000048 35 1 -0.000000206 0.000002660 0.000001257 36 1 0.000000703 -0.000000188 0.000000179 37 1 -0.000000847 -0.000000419 -0.000000541 38 1 0.000000227 -0.000000642 -0.000000239 39 1 0.000001403 -0.000000775 0.000000164 40 1 0.000003348 -0.000000438 0.000001100 41 1 0.000002153 -0.000000301 0.000000695 42 1 -0.000000001 -0.000001090 -0.000000547 43 1 -0.000000885 -0.000001386 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000012 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 50 133 DE= 2.50D-11 DEPred=-2.99D-12 R=-8.36D+00 Trust test=-8.36D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00102 0.00348 0.00527 0.00619 0.00965 Eigenvalues --- 0.01182 0.01323 0.01491 0.01633 0.01707 Eigenvalues --- 0.01852 0.01888 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02311 0.02458 0.02482 0.02507 0.02511 Eigenvalues --- 0.02734 0.03748 0.04664 0.05198 0.05489 Eigenvalues --- 0.05583 0.06444 0.06543 0.07158 0.07429 Eigenvalues --- 0.07949 0.08371 0.09141 0.11875 0.12779 Eigenvalues --- 0.14171 0.15712 0.15821 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16706 0.20087 0.21414 0.22095 Eigenvalues --- 0.23012 0.23127 0.23213 0.23706 0.23969 Eigenvalues --- 0.24029 0.24258 0.24648 0.24933 0.24974 Eigenvalues --- 0.25367 0.25828 0.25866 0.26214 0.26873 Eigenvalues --- 0.28692 0.29794 0.33060 0.34133 0.34776 Eigenvalues --- 0.34885 0.35381 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35940 0.35948 0.36117 0.36353 Eigenvalues --- 0.36456 0.36570 0.37030 0.38085 0.40933 Eigenvalues --- 0.41207 0.41473 0.41997 0.42862 0.43001 Eigenvalues --- 0.43765 0.44891 0.45559 0.46265 0.46326 Eigenvalues --- 0.46682 0.47307 0.47518 0.47787 0.50011 Eigenvalues --- 0.50320 0.52256 0.52446 0.52625 0.53292 Eigenvalues --- 0.53770 0.54887 0.55036 0.57067 0.57828 Eigenvalues --- 0.60969 0.67083 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.15424480D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02363528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 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0.00004 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.999405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194136 7.364223 1.411640 3 9 0 2.990892 10.101070 4.849364 4 8 0 2.755028 5.899292 5.089552 5 1 0 1.811847 5.708090 5.018057 6 7 0 4.878220 6.224136 1.533838 7 7 0 4.822156 8.232168 2.564844 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928110 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830643 13 6 0 4.437064 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235618 17 6 0 0.554575 8.056643 2.294449 18 6 0 0.537565 9.448278 2.270507 19 6 0 1.343658 10.155485 3.146260 20 6 0 2.095173 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083645 6.438358 12.146934 27 6 0 0.721004 6.909011 13.395079 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744411 9.176052 12.536862 30 6 0 1.106477 8.695391 11.293630 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052647 8.090688 0.489254 33 1 0 4.634908 5.108476 3.351431 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148503 9.934287 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646885 4.628551 9.985834 38 1 0 1.216647 5.374966 12.012068 39 1 0 0.571525 6.221786 14.214446 40 1 0 0.611010 10.235973 12.695433 41 1 0 1.258770 9.376372 10.469772 42 1 0 4.715252 8.544901 5.033081 43 1 0 5.022906 6.850457 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108092 12 C 5.570423 5.288733 4.851542 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540753 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151623 2.852399 2.983515 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203087 27 C 6.038812 12.026949 9.400578 8.610376 8.532681 28 C 6.743293 12.239117 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859702 7.001892 6.986010 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376549 5.225230 5.589634 6.057195 33 H 5.027575 5.671935 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877340 8.762895 7.110750 7.027192 39 H 6.720496 12.876461 10.421465 9.388045 9.293861 40 H 7.134598 11.671298 8.200172 9.014047 8.993656 41 H 4.954032 9.391988 5.925742 6.578423 6.594194 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636002 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897952 17 C 4.757154 4.279740 4.388882 6.619449 13.694264 18 C 5.457019 4.463550 4.867877 6.859763 13.674861 19 C 5.527073 4.017107 4.465789 6.152013 12.902412 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808959 2.298151 7.752032 24 C 8.845132 7.970455 6.993353 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440817 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814807 10.088132 4.204657 3.500507 30 C 10.751125 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986496 4.119183 3.586316 5.784574 13.123193 35 H 6.247846 5.344957 5.864171 7.792327 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507775 9.416228 4.059949 5.615693 39 H 13.391991 12.562751 11.560979 5.803239 3.480454 40 H 12.604964 11.152480 10.535393 4.841803 3.482092 41 H 10.143368 8.746131 8.096105 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102646 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978225 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198839 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518603 5.651500 6.784379 38 H 11.430288 9.852460 8.139244 7.309608 8.353236 39 H 13.576362 12.119833 10.213310 9.408431 10.341700 40 H 12.356167 11.481125 9.143454 8.407709 8.940530 41 H 9.922947 9.026638 6.719732 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664453 6.081483 5.487702 4.281429 23 C 6.429814 7.627417 8.222207 7.786731 6.640634 24 C 6.543793 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959507 9.998511 10.339325 9.741497 8.707825 27 C 10.184029 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494487 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038687 9.072334 8.280565 7.362020 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728091 4.846910 5.040027 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686902 37 H 7.286109 8.491311 9.164422 8.798791 7.666214 38 H 8.995273 10.102566 10.580691 10.073333 8.995898 39 H 11.058749 12.060403 12.372109 11.771784 10.783481 40 H 9.913767 10.627000 10.454900 9.577575 8.820742 41 H 7.513683 8.311046 8.231236 7.365327 6.487562 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518353 33 H 9.578149 10.928651 11.474389 10.772802 9.401825 34 H 8.946703 10.225816 10.607213 9.789515 8.447904 35 H 11.195321 12.224246 12.143863 11.016263 9.869401 36 H 6.234842 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260327 9.410269 9.523972 8.513087 7.227751 43 H 7.752969 9.007003 9.373229 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008712 3.572826 0.000000 35 H 13.352893 5.625586 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988265 10.098560 38 H 4.566918 12.444488 9.314620 8.853690 11.463652 39 H 2.665394 14.558645 11.651422 11.032378 13.185336 40 H 2.667071 13.165150 11.392688 10.308439 11.142386 41 H 4.583000 10.754405 8.960135 7.903360 9.014732 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425852 10.337543 8.855290 43 H 3.371978 6.051332 7.701042 9.821664 9.108222 41 42 43 41 H 0.000000 42 H 6.495862 0.000000 43 H 6.739920 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757814805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405898479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000034 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2153 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000252 -0.000000524 2 9 -0.000001807 0.000002719 0.000000664 3 9 0.000000912 0.000000015 0.000000369 4 8 -0.000001580 0.000000067 -0.000000585 5 1 -0.000001697 0.000000658 -0.000000339 6 7 -0.000002497 -0.000000351 -0.000001150 7 7 -0.000000907 -0.000000586 -0.000000663 8 7 -0.000001302 -0.000000710 -0.000000857 9 7 0.000000649 -0.000000296 0.000000095 10 7 0.000003690 -0.000000756 0.000001074 11 6 -0.000001666 -0.000000347 -0.000000852 12 6 -0.000002112 -0.000000581 -0.000001142 13 6 -0.000000689 -0.000000894 -0.000000714 14 6 -0.000000699 -0.000000008 -0.000000319 15 6 -0.000000544 0.000000669 0.000000168 16 6 -0.000001254 0.000001416 0.000000216 17 6 -0.000001130 0.000002059 0.000000585 18 6 -0.000000295 0.000002072 0.000000942 19 6 0.000000396 0.000001442 0.000000850 20 6 0.000000207 0.000000685 0.000000430 21 6 0.000000003 -0.000000161 -0.000000067 22 6 -0.000000078 -0.000000194 -0.000000120 23 6 -0.000000489 -0.000000357 -0.000000406 24 6 0.000000412 -0.000000377 -0.000000019 25 6 0.000001105 -0.000000456 0.000000209 26 6 0.000000901 -0.000000598 0.000000042 27 6 0.000001550 -0.000000672 0.000000288 28 6 0.000002448 -0.000000617 0.000000663 29 6 0.000002676 -0.000000469 0.000000806 30 6 0.000002008 -0.000000409 0.000000578 31 6 0.000003139 -0.000000698 0.000000884 32 1 -0.000001654 -0.000000215 -0.000000759 33 1 -0.000002572 -0.000000641 -0.000001336 34 1 -0.000001920 0.000001427 -0.000000030 35 1 -0.000000208 0.000002649 0.000001263 36 1 0.000000696 -0.000000196 0.000000176 37 1 -0.000000845 -0.000000415 -0.000000550 38 1 0.000000212 -0.000000638 -0.000000235 39 1 0.000001393 -0.000000774 0.000000156 40 1 0.000003357 -0.000000438 0.000001101 41 1 0.000002164 -0.000000300 0.000000703 42 1 0.000000008 -0.000001094 -0.000000550 43 1 -0.000000875 -0.000001379 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000012 Search for a local minimum. Step number 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 50 134 DE= -1.55D-11 DEPred=-3.00D-12 R= 5.15D+00 Trust test= 5.15D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00093 0.00346 0.00530 0.00620 0.00968 Eigenvalues --- 0.01181 0.01324 0.01488 0.01631 0.01703 Eigenvalues --- 0.01851 0.01894 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02307 0.02457 0.02483 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04665 0.05239 0.05506 Eigenvalues --- 0.05609 0.06443 0.06545 0.07185 0.07432 Eigenvalues --- 0.07949 0.08371 0.09140 0.11884 0.12779 Eigenvalues --- 0.14182 0.15712 0.15833 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21414 0.22096 Eigenvalues --- 0.23013 0.23134 0.23217 0.23707 0.23970 Eigenvalues --- 0.24045 0.24265 0.24649 0.24937 0.24975 Eigenvalues --- 0.25368 0.25835 0.25869 0.26214 0.26876 Eigenvalues --- 0.28697 0.29799 0.33059 0.34139 0.34777 Eigenvalues --- 0.34886 0.35394 0.35518 0.35788 0.35871 Eigenvalues --- 0.35898 0.35941 0.35949 0.36120 0.36353 Eigenvalues --- 0.36457 0.36570 0.37043 0.38129 0.40933 Eigenvalues --- 0.41217 0.41491 0.42060 0.42862 0.43001 Eigenvalues --- 0.43771 0.44891 0.45574 0.46270 0.46338 Eigenvalues --- 0.46684 0.47315 0.47521 0.47789 0.50011 Eigenvalues --- 0.50319 0.52297 0.52476 0.52625 0.53293 Eigenvalues --- 0.53795 0.54942 0.55036 0.57069 0.57843 Eigenvalues --- 0.60970 0.67126 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.58792687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.27192938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05474 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06407 -0.00000 0.00000 -0.00004 -0.00004 0.06403 D82 -3.07646 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.908827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233544 5.343869 7.762156 2 9 0 -0.194147 7.364203 1.411656 3 9 0 2.990885 10.101070 4.849361 4 8 0 2.755045 5.899291 5.089554 5 1 0 1.811864 5.708084 5.018062 6 7 0 4.878221 6.224147 1.533832 7 7 0 4.822149 8.232178 2.564838 8 7 0 4.703250 7.230544 3.464206 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130823 9.169712 15.926176 11 6 0 4.928101 7.576319 1.427608 12 6 0 4.727048 6.045464 2.830638 13 6 0 4.437070 7.514201 4.849667 14 6 0 2.941345 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346059 3.235626 17 6 0 0.554566 8.056627 2.294460 18 6 0 0.537548 9.448263 2.270518 19 6 0 1.343641 10.155475 3.146266 20 6 0 2.095165 9.442860 4.036697 21 6 0 2.586659 7.821012 6.499980 22 6 0 2.230707 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083598 6.438356 12.146922 27 6 0 0.720953 6.909009 13.395065 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744454 9.176057 12.536869 30 6 0 1.106524 8.695395 11.293639 31 6 0 0.174139 8.771631 14.881317 32 1 0 5.052630 8.090700 0.489247 33 1 0 4.634925 5.108485 3.351426 34 1 0 1.258520 6.267429 3.203583 35 1 0 -0.148528 9.934267 1.583072 36 1 0 2.594661 8.895070 6.619307 37 1 0 1.646902 4.628550 9.985836 38 1 0 1.216561 5.374959 12.012047 39 1 0 0.571435 6.221782 14.214422 40 1 0 0.611088 10.235982 12.695449 41 1 0 1.258855 9.376378 10.469790 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022919 6.850469 5.482025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200343 5.439237 4.154102 4.669981 7 N 6.485008 5.219811 3.473518 4.011168 4.631541 8 N 5.303901 5.311810 3.618116 2.865222 3.618351 9 N 2.598239 7.655601 4.713874 4.189951 4.253851 10 N 9.320865 14.626523 11.545923 11.681450 11.607923 11 C 7.236779 5.126662 4.672853 4.576510 5.108091 12 C 5.570428 5.288737 4.851540 3.002143 3.660184 13 C 4.248348 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062616 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415286 6.560757 4.408102 4.360438 24 C 2.557224 8.556800 6.030003 4.879617 4.868850 25 C 3.983334 9.784016 7.036721 6.335832 6.300105 26 C 4.663309 10.850611 8.384964 7.272604 7.203077 27 C 6.038812 12.026915 9.400580 8.610376 8.532672 28 C 6.743294 12.239099 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.547998 10.504361 10.525684 10.457116 32 H 8.269676 5.376552 5.225225 5.589633 6.057193 33 H 5.027581 5.671940 5.465581 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435569 1.977724 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186394 7.624838 5.178450 5.086393 38 H 4.369988 10.877292 8.762900 7.110750 7.027175 39 H 6.720497 12.876415 10.421468 9.388045 9.293848 40 H 7.134599 11.671311 8.200166 9.014048 8.993664 41 H 4.954032 9.392011 5.925735 6.578424 6.594206 42 H 4.883998 6.213772 2.329984 3.293162 4.059247 43 H 3.905055 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344021 6.783926 14.312686 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033275 16 C 4.138339 3.715572 3.436123 5.578499 12.897940 17 C 4.757156 4.279741 4.388884 6.619440 13.694247 18 C 5.457021 4.463551 4.867879 6.859754 13.674842 19 C 5.527073 4.017107 4.465790 6.152006 12.902398 20 C 4.936583 3.326945 3.467592 5.038948 12.099146 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271311 8.354488 2.431122 5.370319 26 C 11.273097 10.440828 9.440286 3.704946 4.818495 27 C 12.587325 11.656088 10.704393 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986499 4.119185 3.586319 5.784568 13.123182 35 H 6.247849 5.344960 5.864174 7.792317 14.363478 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657891 3.329748 7.685708 38 H 11.132019 10.507793 9.416251 4.059951 5.615693 39 H 13.392004 12.562766 11.560997 5.803240 3.480454 40 H 12.604956 11.152468 10.535382 4.841801 3.482092 41 H 10.143359 8.746115 8.096090 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875194 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081027 3.709524 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846816 5.426296 5.059534 4.341405 2.786072 19 C 4.738584 5.332847 4.409899 3.854325 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190230 5.611645 4.708012 5.824302 24 C 8.969822 7.610227 5.670959 4.773294 5.745910 25 C 10.326080 9.035677 6.991301 6.140951 7.020057 26 C 11.444599 10.011106 8.102663 7.267932 8.220955 27 C 12.702968 11.331444 9.338073 8.525688 9.415423 28 C 12.949202 11.759850 9.599950 8.809922 9.569899 29 C 11.978219 10.948635 8.688513 7.912543 8.566405 30 C 10.639330 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167378 10.972133 10.203257 10.922688 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495575 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784374 38 H 11.430304 9.852480 8.139270 7.309612 8.353222 39 H 13.576374 12.119850 10.213331 9.408434 10.341686 40 H 12.356157 11.481117 9.143441 8.407706 8.940532 41 H 9.922935 9.026628 6.719713 5.935910 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271090 2.989936 22 C 4.494308 5.664447 6.081477 5.487698 4.281427 23 C 6.429806 7.627407 8.222196 7.786724 6.640630 24 C 6.543784 7.632531 7.996967 7.391716 6.289233 25 C 7.848476 8.849789 9.096223 8.427983 7.404182 26 C 8.959486 9.998483 10.339297 9.741478 8.707816 27 C 10.184009 11.161009 11.412142 10.768712 9.792236 28 C 10.425571 11.301431 11.383093 10.643788 9.750544 29 C 9.494487 10.305150 10.272043 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280564 7.362019 31 C 11.784310 12.612886 12.634165 11.874097 11.033887 32 H 4.728092 4.846911 5.040028 5.007959 4.812416 33 H 4.037068 5.143739 6.065520 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286100 8.491300 9.164412 8.798783 7.666210 38 H 8.995244 10.102528 10.580654 10.073309 8.995886 39 H 11.058723 12.060366 12.372073 11.771760 10.783468 40 H 9.913774 10.627010 10.454907 9.577578 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487567 42 H 4.061012 5.004973 5.089302 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393685 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633205 5.290975 6.669682 7.266770 8.715783 34 H 3.878635 4.599908 6.240406 6.583533 7.951010 35 H 6.010248 7.079620 9.171220 8.915221 9.955931 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827384 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051517 5.869767 7.065003 43 H 2.813103 3.526462 5.232354 5.432891 6.754626 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425170 13.664551 13.857842 12.840701 11.518347 33 H 9.578163 10.928665 11.474396 10.772802 9.401824 34 H 8.946682 10.225796 10.607202 9.789515 8.447907 35 H 11.195287 12.224212 12.143843 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260346 9.410286 9.523977 8.513080 7.227741 43 H 7.752995 9.007027 9.373239 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894015 4.154534 0.000000 34 H 11.992346 5.008714 3.572831 0.000000 35 H 13.352871 5.625588 7.021159 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828266 37 H 6.580265 10.666334 7.292051 6.988256 10.098547 38 H 4.566917 12.444501 9.314642 8.853660 11.463607 39 H 2.665394 14.558654 11.651440 11.032350 13.185292 40 H 2.667071 13.165139 11.392683 10.308447 11.142395 41 H 4.583000 10.754392 8.960127 7.903375 9.014751 42 H 10.847165 4.578920 3.826672 4.525812 6.122843 43 H 10.749336 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425882 10.337568 8.855273 43 H 3.371978 6.051341 7.701083 9.821697 9.108206 41 42 43 41 H 0.000000 42 H 6.495838 0.000000 43 H 6.739896 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759224140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407307822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3087 2934. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001072 -0.000000243 -0.000000590 2 9 -0.000001808 0.000002731 0.000000670 3 9 0.000000863 -0.000000022 0.000000325 4 8 -0.000001564 0.000000095 -0.000000572 5 1 -0.000001715 0.000000663 -0.000000346 6 7 -0.000002430 -0.000000372 -0.000001132 7 7 -0.000000956 -0.000000547 -0.000000650 8 7 -0.000001229 -0.000000698 -0.000000838 9 7 0.000000628 -0.000000273 0.000000141 10 7 0.000003694 -0.000000760 0.000001073 11 6 -0.000001679 -0.000000385 -0.000000830 12 6 -0.000002214 -0.000000582 -0.000001178 13 6 -0.000000645 -0.000000862 -0.000000722 14 6 -0.000000709 -0.000000122 -0.000000299 15 6 -0.000000588 0.000000791 0.000000107 16 6 -0.000001276 0.000001387 0.000000215 17 6 -0.000001110 0.000002056 0.000000614 18 6 -0.000000287 0.000002100 0.000000928 19 6 0.000000407 0.000001321 0.000000867 20 6 0.000000266 0.000000749 0.000000484 21 6 0.000000022 -0.000000152 -0.000000056 22 6 -0.000000073 -0.000000217 -0.000000167 23 6 -0.000000533 -0.000000369 -0.000000341 24 6 0.000000431 -0.000000360 -0.000000049 25 6 0.000001114 -0.000000469 0.000000210 26 6 0.000000898 -0.000000585 0.000000074 27 6 0.000001580 -0.000000679 0.000000262 28 6 0.000002446 -0.000000604 0.000000654 29 6 0.000002656 -0.000000493 0.000000801 30 6 0.000001988 -0.000000390 0.000000595 31 6 0.000003138 -0.000000689 0.000000884 32 1 -0.000001647 -0.000000215 -0.000000757 33 1 -0.000002573 -0.000000644 -0.000001346 34 1 -0.000001921 0.000001421 -0.000000050 35 1 -0.000000204 0.000002660 0.000001256 36 1 0.000000704 -0.000000189 0.000000178 37 1 -0.000000847 -0.000000419 -0.000000541 38 1 0.000000229 -0.000000641 -0.000000238 39 1 0.000001405 -0.000000774 0.000000165 40 1 0.000003347 -0.000000439 0.000001099 41 1 0.000002152 -0.000000302 0.000000694 42 1 -0.000000002 -0.000001091 -0.000000547 43 1 -0.000000887 -0.000001387 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 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 50 135 DE= 1.05D-11 DEPred=-3.91D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00104 0.00349 0.00528 0.00619 0.00965 Eigenvalues --- 0.01182 0.01323 0.01491 0.01633 0.01707 Eigenvalues --- 0.01852 0.01889 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02311 0.02458 0.02482 0.02507 0.02511 Eigenvalues --- 0.02734 0.03748 0.04664 0.05201 0.05490 Eigenvalues --- 0.05585 0.06444 0.06543 0.07160 0.07429 Eigenvalues --- 0.07949 0.08371 0.09141 0.11876 0.12779 Eigenvalues --- 0.14171 0.15712 0.15822 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16706 0.20087 0.21414 0.22095 Eigenvalues --- 0.23013 0.23127 0.23213 0.23707 0.23969 Eigenvalues --- 0.24031 0.24258 0.24648 0.24934 0.24974 Eigenvalues --- 0.25367 0.25830 0.25866 0.26214 0.26874 Eigenvalues --- 0.28692 0.29795 0.33061 0.34134 0.34776 Eigenvalues --- 0.34885 0.35383 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35940 0.35948 0.36118 0.36353 Eigenvalues --- 0.36456 0.36570 0.37031 0.38090 0.40933 Eigenvalues --- 0.41207 0.41475 0.42003 0.42862 0.43001 Eigenvalues --- 0.43765 0.44891 0.45560 0.46266 0.46328 Eigenvalues --- 0.46682 0.47308 0.47519 0.47787 0.50012 Eigenvalues --- 0.50320 0.52261 0.52447 0.52625 0.53292 Eigenvalues --- 0.53773 0.54894 0.55036 0.57067 0.57829 Eigenvalues --- 0.60969 0.67088 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.03639048D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03901015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 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-3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06403 0.00000 0.00000 0.00005 0.00005 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-4.869763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233527 5.343869 7.762153 2 9 0 -0.194135 7.364224 1.411639 3 9 0 2.990892 10.101070 4.849365 4 8 0 2.755028 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533839 7 7 0 4.822157 8.232167 2.564845 8 7 0 4.703248 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766760 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928110 7.576308 1.427616 12 6 0 4.727040 6.045453 2.830644 13 6 0 4.437063 7.514192 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346070 3.235617 17 6 0 0.554576 8.056643 2.294448 18 6 0 0.537566 9.448279 2.270507 19 6 0 1.343658 10.155486 3.146260 20 6 0 2.095173 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230695 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083647 6.438358 12.146935 27 6 0 0.721007 6.909011 13.395079 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744409 9.176051 12.536861 30 6 0 1.106475 8.695391 11.293630 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052648 8.090688 0.489255 33 1 0 4.634907 5.108475 3.351432 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148502 9.934288 1.583056 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646885 4.628551 9.985834 38 1 0 1.216651 5.374966 12.012069 39 1 0 0.571529 6.221786 14.214447 40 1 0 0.611007 10.235973 12.695432 41 1 0 1.258766 9.376371 10.469771 42 1 0 4.715252 8.544901 5.033081 43 1 0 5.022906 6.850457 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618352 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626545 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672858 4.576510 5.108092 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809787 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415299 6.560756 4.408101 4.360441 24 C 2.557224 8.556814 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850647 8.384961 7.272604 7.203088 27 C 6.038812 12.026951 9.400578 8.610376 8.532682 28 C 6.743293 12.239118 9.259248 9.102690 9.041949 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859702 7.001891 6.986010 31 C 8.165362 13.548019 10.504363 10.525684 10.457119 32 H 8.269674 5.376549 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679627 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186408 7.624837 5.178450 5.086397 38 H 4.369987 10.877342 8.762894 7.110750 7.027193 39 H 6.720496 12.876463 10.421465 9.388045 9.293862 40 H 7.134598 11.671298 8.200173 9.014047 8.993656 41 H 4.954032 9.391987 5.925742 6.578423 6.594193 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258239 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033282 16 C 4.138337 3.715571 3.436121 5.578506 12.897952 17 C 4.757154 4.279740 4.388882 6.619449 13.694265 18 C 5.457019 4.463550 4.867877 6.859764 13.674862 19 C 5.527073 4.017107 4.465789 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273087 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814807 10.088132 4.204657 3.500507 30 C 10.751125 9.498029 8.739700 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986496 4.119183 3.586316 5.784575 13.123194 35 H 6.247846 5.344957 5.864171 7.792328 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657886 3.329748 7.685704 38 H 11.132003 10.507774 9.416227 4.059949 5.615693 39 H 13.391991 12.562751 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143368 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484409 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426294 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011092 8.102646 7.267930 8.220966 27 C 12.702960 11.331431 9.338057 8.525686 9.415434 28 C 12.949200 11.759845 9.599944 8.809922 9.569905 29 C 11.978225 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578768 7.349330 6.542418 7.238851 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430288 9.852459 8.139243 7.309607 8.353236 39 H 13.576361 12.119833 10.213309 9.408431 10.341700 40 H 12.356168 11.481125 9.143454 8.407709 8.940530 41 H 9.922947 9.026639 6.719732 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848486 8.849803 9.096237 8.427993 7.404188 26 C 8.959508 9.998513 10.339326 9.741498 8.707826 27 C 10.184030 11.161038 11.412171 10.768732 9.792247 28 C 10.425583 11.301447 11.383111 10.643801 9.750551 29 C 9.494488 10.305151 10.272046 9.460538 8.610957 30 C 8.171977 9.038687 9.072334 8.280566 7.362020 31 C 11.784323 12.612904 12.634184 11.874111 11.033895 32 H 4.728091 4.846910 5.040027 5.007961 4.812419 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995274 10.102568 10.580693 10.073334 8.995898 39 H 11.058751 12.060405 12.372111 11.771786 10.783481 40 H 9.913767 10.627000 10.454900 9.577575 8.820742 41 H 7.513683 8.311046 8.231236 7.365327 6.487562 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240415 6.583541 7.951020 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813101 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664545 13.857842 12.840707 11.518353 33 H 9.578148 10.928651 11.474389 10.772802 9.401825 34 H 8.946704 10.225817 10.607213 9.789515 8.447904 35 H 11.195323 12.224248 12.143865 11.016264 9.869401 36 H 6.234841 7.305209 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523971 8.513088 7.227751 43 H 7.752968 9.007002 9.373229 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008712 3.572826 0.000000 35 H 13.352894 5.625586 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098561 38 H 4.566918 12.444487 9.314619 8.853692 11.463654 39 H 2.665394 14.558644 11.651421 11.032379 13.185339 40 H 2.667071 13.165151 11.392689 10.308439 11.142387 41 H 4.583000 10.754405 8.960135 7.903360 9.014732 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313331 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425851 10.337542 8.855291 43 H 3.371978 6.051332 7.701041 9.821662 9.108222 41 42 43 41 H 0.000000 42 H 6.495863 0.000000 43 H 6.739921 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757734959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405818632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2397 2241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3050 2903. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000253 -0.000000518 2 9 -0.000001807 0.000002718 0.000000663 3 9 0.000000913 0.000000016 0.000000370 4 8 -0.000001582 0.000000064 -0.000000587 5 1 -0.000001696 0.000000658 -0.000000338 6 7 -0.000002503 -0.000000350 -0.000001150 7 7 -0.000000902 -0.000000588 -0.000000666 8 7 -0.000001308 -0.000000712 -0.000000859 9 7 0.000000651 -0.000000299 0.000000092 10 7 0.000003689 -0.000000756 0.000001073 11 6 -0.000001665 -0.000000343 -0.000000853 12 6 -0.000002103 -0.000000582 -0.000001140 13 6 -0.000000693 -0.000000896 -0.000000713 14 6 -0.000000698 0.000000000 -0.000000321 15 6 -0.000000540 0.000000661 0.000000173 16 6 -0.000001253 0.000001418 0.000000216 17 6 -0.000001133 0.000002058 0.000000583 18 6 -0.000000296 0.000002069 0.000000942 19 6 0.000000397 0.000001453 0.000000851 20 6 0.000000205 0.000000682 0.000000429 21 6 0.000000001 -0.000000161 -0.000000068 22 6 -0.000000079 -0.000000191 -0.000000117 23 6 -0.000000485 -0.000000354 -0.000000411 24 6 0.000000410 -0.000000378 -0.000000016 25 6 0.000001104 -0.000000456 0.000000209 26 6 0.000000902 -0.000000598 0.000000036 27 6 0.000001548 -0.000000674 0.000000289 28 6 0.000002449 -0.000000619 0.000000662 29 6 0.000002678 -0.000000466 0.000000805 30 6 0.000002010 -0.000000413 0.000000576 31 6 0.000003138 -0.000000697 0.000000889 32 1 -0.000001655 -0.000000216 -0.000000759 33 1 -0.000002572 -0.000000641 -0.000001335 34 1 -0.000001920 0.000001428 -0.000000028 35 1 -0.000000209 0.000002648 0.000001263 36 1 0.000000695 -0.000000196 0.000000176 37 1 -0.000000845 -0.000000415 -0.000000551 38 1 0.000000210 -0.000000637 -0.000000235 39 1 0.000001392 -0.000000774 0.000000156 40 1 0.000003358 -0.000000437 0.000001102 41 1 0.000002165 -0.000000300 0.000000704 42 1 0.000000009 -0.000001094 -0.000000551 43 1 -0.000000874 -0.000001378 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 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 50 136 DE= 2.18D-11 DEPred=-4.87D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00093 0.00346 0.00531 0.00620 0.00968 Eigenvalues --- 0.01181 0.01324 0.01487 0.01631 0.01703 Eigenvalues --- 0.01851 0.01895 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02307 0.02457 0.02483 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04665 0.05248 0.05509 Eigenvalues --- 0.05618 0.06443 0.06545 0.07193 0.07433 Eigenvalues --- 0.07950 0.08371 0.09140 0.11887 0.12779 Eigenvalues --- 0.14184 0.15712 0.15836 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21414 0.22096 Eigenvalues --- 0.23013 0.23136 0.23218 0.23708 0.23970 Eigenvalues --- 0.24049 0.24268 0.24649 0.24938 0.24975 Eigenvalues --- 0.25369 0.25837 0.25870 0.26214 0.26876 Eigenvalues --- 0.28698 0.29801 0.33059 0.34140 0.34778 Eigenvalues --- 0.34887 0.35398 0.35518 0.35788 0.35871 Eigenvalues --- 0.35898 0.35941 0.35949 0.36120 0.36353 Eigenvalues --- 0.36457 0.36570 0.37046 0.38140 0.40932 Eigenvalues --- 0.41218 0.41494 0.42077 0.42863 0.43001 Eigenvalues --- 0.43774 0.44892 0.45577 0.46271 0.46342 Eigenvalues --- 0.46685 0.47317 0.47522 0.47789 0.50011 Eigenvalues --- 0.50319 0.52306 0.52486 0.52625 0.53293 Eigenvalues --- 0.53801 0.54958 0.55037 0.57069 0.57847 Eigenvalues --- 0.60970 0.67139 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.91598491D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.25719174D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 -0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00005 -0.00005 -3.08796 D80 0.05474 -0.00000 0.00000 -0.00005 -0.00005 0.05470 D81 0.06407 -0.00000 0.00000 -0.00005 -0.00005 0.06402 D82 -3.07646 -0.00000 0.00000 -0.00005 -0.00005 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-5.361378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343869 7.762157 2 9 0 -0.194148 7.364200 1.411658 3 9 0 2.990885 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811867 5.708083 5.018062 6 7 0 4.878221 6.224148 1.533831 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230546 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169713 15.926175 11 6 0 4.928100 7.576321 1.427608 12 6 0 4.727049 6.045465 2.830637 13 6 0 4.437071 7.514202 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235627 17 6 0 0.554564 8.056625 2.294462 18 6 0 0.537545 9.448261 2.270520 19 6 0 1.343639 10.155474 3.146267 20 6 0 2.095164 9.442859 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795488 5.502637 9.373626 24 6 0 1.660193 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083592 6.438355 12.146920 27 6 0 0.720946 6.909009 13.395063 28 6 0 0.549527 8.281513 13.593652 29 6 0 0.744460 9.176058 12.536870 30 6 0 1.106530 8.695396 11.293641 31 6 0 0.174137 8.771632 14.881316 32 1 0 5.052629 8.090701 0.489246 33 1 0 4.634927 5.108486 3.351426 34 1 0 1.258520 6.267428 3.203584 35 1 0 -0.148531 9.934264 1.583074 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646905 4.628550 9.985837 38 1 0 1.216550 5.374958 12.012044 39 1 0 0.571423 6.221781 14.214419 40 1 0 0.611099 10.235983 12.695451 41 1 0 1.258866 9.376379 10.469793 42 1 0 4.715254 8.544912 5.033074 43 1 0 5.022920 6.850471 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823579 5.200344 5.439236 4.154102 4.669981 7 N 6.485008 5.219812 3.473517 4.011168 4.631541 8 N 5.303902 5.311810 3.618116 2.865222 3.618351 9 N 2.598239 7.655600 4.713874 4.189951 4.253850 10 N 9.320866 14.626520 11.545923 11.681450 11.607922 11 C 7.236779 5.126663 4.672853 4.576510 5.108091 12 C 5.570429 5.288738 4.851540 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766739 6.670957 4.151623 2.852400 2.983514 23 C 1.677479 8.415284 6.560757 4.408102 4.360437 24 C 2.557224 8.556799 6.030003 4.879617 4.868849 25 C 3.983334 9.784014 7.036721 6.335832 6.300105 26 C 4.663309 10.850606 8.384964 7.272604 7.203075 27 C 6.038812 12.026911 9.400580 8.610376 8.532670 28 C 6.743294 12.239097 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062251 8.381061 8.348574 30 C 4.997427 10.055716 6.859698 7.001893 6.986016 31 C 8.165363 13.547995 10.504361 10.525684 10.457115 32 H 8.269676 5.376552 5.225224 5.589633 6.057193 33 H 5.027582 5.671940 5.465581 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435569 1.977723 35 H 8.057735 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186392 7.624838 5.178450 5.086392 38 H 4.369988 10.877286 8.762901 7.110750 7.027173 39 H 6.720497 12.876409 10.421469 9.388044 9.293846 40 H 7.134599 11.671312 8.200166 9.014049 8.993665 41 H 4.954032 9.392014 5.925735 6.578425 6.594208 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312686 13 C 3.585194 2.425741 1.439033 4.671214 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635998 12.033274 16 C 4.138339 3.715572 3.436123 5.578498 12.897938 17 C 4.757157 4.279742 4.388884 6.619439 13.694245 18 C 5.457021 4.463552 4.867879 6.859753 13.674840 19 C 5.527074 4.017107 4.465790 6.152005 12.902396 20 C 4.936583 3.326945 3.467592 5.038948 12.099145 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935407 6.808965 2.298151 7.752034 24 C 8.845135 7.970457 6.993358 1.333174 6.837658 25 C 10.265078 9.271312 8.354488 2.431122 5.370319 26 C 11.273098 10.440830 9.440288 3.704946 4.818495 27 C 12.587326 11.656090 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118936 10.814800 10.088126 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986500 4.119185 3.586319 5.784567 13.123180 35 H 6.247850 5.344960 5.864174 7.792315 14.363475 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685708 38 H 11.132022 10.507796 9.416254 4.059952 5.615693 39 H 13.392006 12.562768 11.560999 5.803240 3.480454 40 H 12.604955 11.152466 10.535381 4.841801 3.482092 41 H 10.143357 8.746113 8.096088 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554511 1.394133 17 C 4.484411 4.662819 4.679439 3.816287 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789348 7.190231 5.611645 4.708012 5.824301 24 C 8.969822 7.610227 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991301 6.140951 7.020056 26 C 11.444600 10.011107 8.102665 7.267932 8.220953 27 C 12.702969 11.331445 9.338075 8.525688 9.415422 28 C 12.949202 11.759851 9.599950 8.809922 9.569898 29 C 11.978219 10.948634 8.688512 7.912542 8.566405 30 C 10.639330 9.578764 7.349322 6.542416 7.238852 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495576 3.790411 2.785512 2.174627 35 H 5.599665 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651500 6.784374 38 H 11.430306 9.852483 8.139274 7.309612 8.353220 39 H 13.576375 12.119852 10.213334 9.408434 10.341684 40 H 12.356156 11.481116 9.143439 8.407705 8.940533 41 H 9.922933 9.026627 6.719711 5.935909 6.509154 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081476 5.487698 4.281427 23 C 6.429805 7.627405 8.222195 7.786723 6.640630 24 C 6.543783 7.632529 7.996965 7.391715 6.289232 25 C 7.848474 8.849788 9.096221 8.427982 7.404182 26 C 8.959484 9.998480 10.339293 9.741476 8.707814 27 C 10.184006 11.161006 11.412138 10.768709 9.792235 28 C 10.425570 11.301429 11.383091 10.643786 9.750543 29 C 9.494487 10.305150 10.272043 9.460534 8.610954 30 C 8.171979 9.038690 9.072335 8.280564 7.362019 31 C 11.784309 12.612884 12.634163 11.874095 11.033886 32 H 4.728092 4.846911 5.040028 5.007959 4.812416 33 H 4.037069 5.143739 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286099 8.491299 9.164410 8.798782 7.666209 38 H 8.995240 10.102523 10.580650 10.073306 8.995884 39 H 11.058719 12.060362 12.372068 11.771757 10.783467 40 H 9.913775 10.627011 10.454908 9.577578 8.820742 41 H 7.513699 8.311066 8.231255 7.365338 6.487567 42 H 4.061012 5.004973 5.089302 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669682 7.266771 8.715784 34 H 3.878634 4.599908 6.240405 6.583532 7.951009 35 H 6.010247 7.079619 9.171218 8.915219 9.955929 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578165 10.928667 11.474397 10.772802 9.401823 34 H 8.946679 10.225793 10.607201 9.789516 8.447907 35 H 11.195283 12.224207 12.143840 11.016259 9.869401 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260348 9.410288 9.523978 8.513079 7.227740 43 H 7.752998 9.007030 9.373240 8.572306 7.246844 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992345 5.008714 3.572831 0.000000 35 H 13.352868 5.625589 7.021159 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666334 7.292052 6.988255 10.098546 38 H 4.566917 12.444502 9.314645 8.853656 11.463601 39 H 2.665394 14.558656 11.651443 11.032347 13.185286 40 H 2.667071 13.165138 11.392682 10.308448 11.142396 41 H 4.583000 10.754391 8.960125 7.903377 9.014753 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749337 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425886 10.337571 8.855271 43 H 3.371978 6.051342 7.701088 9.821701 9.108204 41 42 43 41 H 0.000000 42 H 6.495834 0.000000 43 H 6.739893 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759362031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407445716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001068 -0.000000246 -0.000000595 2 9 -0.000001808 0.000002733 0.000000673 3 9 0.000000860 -0.000000022 0.000000322 4 8 -0.000001566 0.000000100 -0.000000569 5 1 -0.000001714 0.000000663 -0.000000349 6 7 -0.000002436 -0.000000377 -0.000001123 7 7 -0.000000955 -0.000000542 -0.000000651 8 7 -0.000001229 -0.000000693 -0.000000829 9 7 0.000000625 -0.000000274 0.000000149 10 7 0.000003693 -0.000000760 0.000001076 11 6 -0.000001678 -0.000000387 -0.000000826 12 6 -0.000002212 -0.000000588 -0.000001193 13 6 -0.000000639 -0.000000859 -0.000000728 14 6 -0.000000706 -0.000000135 -0.000000301 15 6 -0.000000598 0.000000808 0.000000097 16 6 -0.000001278 0.000001384 0.000000218 17 6 -0.000001108 0.000002050 0.000000615 18 6 -0.000000286 0.000002108 0.000000927 19 6 0.000000411 0.000001309 0.000000871 20 6 0.000000266 0.000000751 0.000000485 21 6 0.000000021 -0.000000150 -0.000000044 22 6 -0.000000073 -0.000000213 -0.000000178 23 6 -0.000000540 -0.000000368 -0.000000330 24 6 0.000000435 -0.000000358 -0.000000058 25 6 0.000001115 -0.000000474 0.000000212 26 6 0.000000898 -0.000000583 0.000000078 27 6 0.000001583 -0.000000680 0.000000260 28 6 0.000002443 -0.000000600 0.000000658 29 6 0.000002654 -0.000000497 0.000000800 30 6 0.000001984 -0.000000385 0.000000599 31 6 0.000003143 -0.000000692 0.000000873 32 1 -0.000001647 -0.000000214 -0.000000756 33 1 -0.000002572 -0.000000643 -0.000001347 34 1 -0.000001920 0.000001421 -0.000000051 35 1 -0.000000203 0.000002660 0.000001256 36 1 0.000000706 -0.000000191 0.000000177 37 1 -0.000000846 -0.000000419 -0.000000540 38 1 0.000000230 -0.000000641 -0.000000238 39 1 0.000001406 -0.000000773 0.000000165 40 1 0.000003346 -0.000000440 0.000001099 41 1 0.000002151 -0.000000302 0.000000693 42 1 -0.000000004 -0.000001092 -0.000000547 43 1 -0.000000890 -0.000001387 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000017 Search for a local minimum. Step number 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 50 137 DE= -3.73D-11 DEPred=-5.36D-12 R= 6.96D+00 Trust test= 6.96D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00106 0.00350 0.00528 0.00619 0.00965 Eigenvalues --- 0.01182 0.01323 0.01492 0.01633 0.01708 Eigenvalues --- 0.01852 0.01890 0.01952 0.02064 0.02119 Eigenvalues --- 0.02146 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02311 0.02458 0.02482 0.02507 0.02511 Eigenvalues --- 0.02734 0.03748 0.04664 0.05208 0.05493 Eigenvalues --- 0.05588 0.06444 0.06543 0.07164 0.07429 Eigenvalues --- 0.07949 0.08371 0.09141 0.11879 0.12779 Eigenvalues --- 0.14173 0.15712 0.15823 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16706 0.20087 0.21414 0.22095 Eigenvalues --- 0.23013 0.23129 0.23214 0.23707 0.23969 Eigenvalues --- 0.24033 0.24259 0.24648 0.24934 0.24974 Eigenvalues --- 0.25367 0.25831 0.25867 0.26214 0.26874 Eigenvalues --- 0.28693 0.29795 0.33061 0.34135 0.34776 Eigenvalues --- 0.34885 0.35385 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35940 0.35948 0.36118 0.36353 Eigenvalues --- 0.36456 0.36570 0.37033 0.38096 0.40933 Eigenvalues --- 0.41208 0.41476 0.42011 0.42862 0.43001 Eigenvalues --- 0.43767 0.44891 0.45563 0.46267 0.46329 Eigenvalues --- 0.46682 0.47309 0.47519 0.47787 0.50012 Eigenvalues --- 0.50320 0.52268 0.52450 0.52625 0.53292 Eigenvalues --- 0.53776 0.54900 0.55037 0.57068 0.57830 Eigenvalues --- 0.60969 0.67094 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.37214746D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06082710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 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0.00005 0.06408 D82 -3.07651 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.016189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194135 7.364225 1.411638 3 9 0 2.990892 10.101070 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811845 5.708090 5.018056 6 7 0 4.878220 6.224135 1.533839 7 7 0 4.822157 8.232167 2.564845 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130805 9.169708 15.926185 11 6 0 4.928111 7.576307 1.427616 12 6 0 4.727039 6.045453 2.830644 13 6 0 4.437063 7.514192 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235617 17 6 0 0.554577 8.056644 2.294447 18 6 0 0.537568 9.448280 2.270506 19 6 0 1.343659 10.155486 3.146260 20 6 0 2.095173 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083650 6.438359 12.146936 27 6 0 0.721010 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593657 29 6 0 0.744407 9.176051 12.536861 30 6 0 1.106472 8.695391 11.293629 31 6 0 0.174152 8.771628 14.881323 32 1 0 5.052649 8.090687 0.489255 33 1 0 4.634906 5.108475 3.351432 34 1 0 1.258515 6.267441 3.203572 35 1 0 -0.148500 9.934289 1.583055 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646884 4.628551 9.985834 38 1 0 1.216656 5.374966 12.012070 39 1 0 0.571535 6.221787 14.214449 40 1 0 0.611002 10.235972 12.695431 41 1 0 1.258761 9.376371 10.469770 42 1 0 4.715252 8.544900 5.033081 43 1 0 5.022905 6.850456 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154102 4.669981 7 N 6.485005 5.219808 3.473523 4.011169 4.631542 8 N 5.303897 5.311806 3.618119 2.865221 3.618352 9 N 2.598239 7.655612 4.713873 4.189950 4.253853 10 N 9.320865 14.626546 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672858 4.576510 5.108092 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812674 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694597 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415300 6.560756 4.408101 4.360442 24 C 2.557224 8.556815 6.030002 4.879616 4.868853 25 C 3.983333 9.784033 7.036721 6.335832 6.300108 26 C 4.663308 10.850649 8.384961 7.272604 7.203089 27 C 6.038812 12.026953 9.400578 8.610376 8.532682 28 C 6.743293 12.239119 9.259248 9.102690 9.041949 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859703 7.001891 6.986010 31 C 8.165362 13.548020 10.504363 10.525684 10.457119 32 H 8.269674 5.376548 5.225230 5.589634 6.057195 33 H 5.027574 5.671935 5.465582 2.679626 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057745 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186409 7.624837 5.178450 5.086397 38 H 4.369987 10.877345 8.762894 7.110750 7.027194 39 H 6.720496 12.876466 10.421464 9.388045 9.293863 40 H 7.134598 11.671297 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138337 3.715571 3.436121 5.578506 12.897953 17 C 4.757153 4.279739 4.388881 6.619450 13.694266 18 C 5.457019 4.463550 4.867877 6.859764 13.674863 19 C 5.527073 4.017107 4.465789 6.152014 12.902414 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986496 4.119183 3.586316 5.784575 13.123194 35 H 6.247846 5.344957 5.864171 7.792329 14.363505 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132001 10.507773 9.416226 4.059949 5.615693 39 H 13.391990 12.562750 11.560977 5.803239 3.480454 40 H 12.604964 11.152482 10.535394 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846815 5.426293 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326077 9.035671 6.991294 6.140951 7.020063 26 C 11.444589 10.011091 8.102645 7.267930 8.220967 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599662 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430287 9.852458 8.139241 7.309607 8.353237 39 H 13.576360 12.119831 10.213308 9.408431 10.341701 40 H 12.356169 11.481126 9.143455 8.407709 8.940530 41 H 9.922948 9.026639 6.719733 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664454 6.081483 5.487703 4.281430 23 C 6.429815 7.627419 8.222208 7.786732 6.640635 24 C 6.543794 7.632543 7.996979 7.391725 6.289238 25 C 7.848486 8.849804 9.096238 8.427994 7.404188 26 C 8.959510 9.998515 10.339328 9.741499 8.707827 27 C 10.184032 11.161040 11.412173 10.768733 9.792248 28 C 10.425584 11.301448 11.383112 10.643802 9.750552 29 C 9.494488 10.305151 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072334 8.280566 7.362020 31 C 11.784323 12.612905 12.634186 11.874112 11.033895 32 H 4.728091 4.846909 5.040027 5.007961 4.812419 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286110 8.491313 9.164424 8.798792 7.666215 38 H 8.995276 10.102571 10.580696 10.073336 8.995899 39 H 11.058752 12.060407 12.372113 11.771787 10.783482 40 H 9.913766 10.627000 10.454900 9.577575 8.820742 41 H 7.513682 8.311044 8.231235 7.365327 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290971 6.669673 7.266763 8.715776 34 H 3.878637 4.599913 6.240416 6.583542 7.951020 35 H 6.010251 7.079628 9.171234 8.915236 9.955950 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526457 5.232343 5.432880 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840707 11.518354 33 H 9.578147 10.928650 11.474388 10.772802 9.401825 34 H 8.946706 10.225818 10.607214 9.789515 8.447904 35 H 11.195325 12.224251 12.143866 11.016264 9.869401 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260325 9.410267 9.523971 8.513088 7.227752 43 H 7.752966 9.007000 9.373228 8.572312 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992359 5.008712 3.572826 0.000000 35 H 13.352896 5.625586 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511867 5.828268 37 H 6.580261 10.666332 7.292044 6.988266 10.098562 38 H 4.566918 12.444486 9.314618 8.853694 11.463657 39 H 2.665394 14.558643 11.651420 11.032381 13.185342 40 H 2.667071 13.165151 11.392689 10.308439 11.142386 41 H 4.583000 10.754406 8.960136 7.903359 9.014731 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425849 10.337541 8.855292 43 H 3.371978 6.051331 7.701038 9.821660 9.108223 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757639640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405723312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3314 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3050 2903. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001111 -0.000000253 -0.000000512 2 9 -0.000001807 0.000002717 0.000000662 3 9 0.000000917 0.000000018 0.000000373 4 8 -0.000001582 0.000000062 -0.000000588 5 1 -0.000001695 0.000000657 -0.000000337 6 7 -0.000002506 -0.000000347 -0.000001153 7 7 -0.000000900 -0.000000591 -0.000000666 8 7 -0.000001311 -0.000000714 -0.000000863 9 7 0.000000653 -0.000000300 0.000000089 10 7 0.000003690 -0.000000756 0.000001072 11 6 -0.000001665 -0.000000341 -0.000000855 12 6 -0.000002099 -0.000000581 -0.000001135 13 6 -0.000000697 -0.000000899 -0.000000711 14 6 -0.000000698 0.000000009 -0.000000323 15 6 -0.000000535 0.000000650 0.000000179 16 6 -0.000001251 0.000001420 0.000000215 17 6 -0.000001134 0.000002060 0.000000581 18 6 -0.000000297 0.000002065 0.000000943 19 6 0.000000395 0.000001463 0.000000848 20 6 0.000000203 0.000000679 0.000000426 21 6 0.000000001 -0.000000162 -0.000000071 22 6 -0.000000080 -0.000000191 -0.000000111 23 6 -0.000000481 -0.000000353 -0.000000417 24 6 0.000000408 -0.000000379 -0.000000013 25 6 0.000001104 -0.000000454 0.000000208 26 6 0.000000902 -0.000000598 0.000000033 27 6 0.000001546 -0.000000677 0.000000291 28 6 0.000002450 -0.000000621 0.000000660 29 6 0.000002680 -0.000000462 0.000000803 30 6 0.000002012 -0.000000416 0.000000574 31 6 0.000003135 -0.000000695 0.000000896 32 1 -0.000001655 -0.000000216 -0.000000760 33 1 -0.000002573 -0.000000641 -0.000001334 34 1 -0.000001920 0.000001428 -0.000000027 35 1 -0.000000209 0.000002648 0.000001263 36 1 0.000000694 -0.000000196 0.000000176 37 1 -0.000000844 -0.000000414 -0.000000552 38 1 0.000000209 -0.000000637 -0.000000235 39 1 0.000001391 -0.000000774 0.000000156 40 1 0.000003359 -0.000000437 0.000001102 41 1 0.000002166 -0.000000300 0.000000705 42 1 0.000000010 -0.000001094 -0.000000551 43 1 -0.000000873 -0.000001378 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 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 0.000000016 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 50 138 DE= 2.68D-11 DEPred=-7.02D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00347 0.00532 0.00620 0.00969 Eigenvalues --- 0.01181 0.01325 0.01487 0.01631 0.01703 Eigenvalues --- 0.01851 0.01897 0.01952 0.02063 0.02119 Eigenvalues --- 0.02146 0.02160 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02300 Eigenvalues --- 0.02307 0.02457 0.02483 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04665 0.05258 0.05513 Eigenvalues --- 0.05629 0.06443 0.06546 0.07201 0.07434 Eigenvalues --- 0.07950 0.08371 0.09140 0.11891 0.12779 Eigenvalues --- 0.14188 0.15712 0.15840 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21414 0.22096 Eigenvalues --- 0.23013 0.23138 0.23219 0.23708 0.23970 Eigenvalues --- 0.24054 0.24270 0.24649 0.24939 0.24975 Eigenvalues --- 0.25369 0.25838 0.25871 0.26214 0.26877 Eigenvalues --- 0.28699 0.29802 0.33059 0.34142 0.34778 Eigenvalues --- 0.34887 0.35401 0.35519 0.35788 0.35871 Eigenvalues --- 0.35899 0.35941 0.35949 0.36121 0.36354 Eigenvalues --- 0.36458 0.36571 0.37050 0.38153 0.40932 Eigenvalues --- 0.41219 0.41496 0.42097 0.42863 0.43001 Eigenvalues --- 0.43777 0.44892 0.45582 0.46273 0.46347 Eigenvalues --- 0.46686 0.47319 0.47523 0.47790 0.50011 Eigenvalues --- 0.50318 0.52316 0.52498 0.52625 0.53293 Eigenvalues --- 0.53809 0.54976 0.55039 0.57070 0.57850 Eigenvalues --- 0.60971 0.67153 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.46519000D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.29427665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00001 -0.00001 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00005 -0.00005 0.05469 D81 0.06408 -0.00000 0.00000 -0.00006 -0.00006 0.06402 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.093598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233548 5.343869 7.762157 2 9 0 -0.194149 7.364198 1.411660 3 9 0 2.990884 10.101070 4.849360 4 8 0 2.755049 5.899291 5.089554 5 1 0 1.811868 5.708082 5.018063 6 7 0 4.878222 6.224149 1.533831 7 7 0 4.822147 8.232181 2.564836 8 7 0 4.703251 7.230547 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130826 9.169713 15.926175 11 6 0 4.928099 7.576322 1.427607 12 6 0 4.727050 6.045466 2.830636 13 6 0 4.437071 7.514203 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346057 3.235628 17 6 0 0.554563 8.056624 2.294463 18 6 0 0.537543 9.448260 2.270521 19 6 0 1.343637 10.155473 3.146268 20 6 0 2.095163 9.442859 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230709 7.104948 7.620887 23 6 0 1.795489 5.502637 9.373626 24 6 0 1.660194 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083587 6.438355 12.146919 27 6 0 0.720941 6.909009 13.395061 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744465 9.176058 12.536871 30 6 0 1.106535 8.695396 11.293642 31 6 0 0.174136 8.771632 14.881315 32 1 0 5.052628 8.090702 0.489245 33 1 0 4.634928 5.108487 3.351425 34 1 0 1.258521 6.267426 3.203585 35 1 0 -0.148534 9.934262 1.583076 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646906 4.628550 9.985837 38 1 0 1.216541 5.374958 12.012042 39 1 0 0.571413 6.221781 14.214417 40 1 0 0.611107 10.235984 12.695452 41 1 0 1.258875 9.376380 10.469795 42 1 0 4.715254 8.544913 5.033073 43 1 0 5.022921 6.850472 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092549 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200345 5.439236 4.154102 4.669981 7 N 6.485008 5.219812 3.473517 4.011168 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618351 9 N 2.598239 7.655599 4.713874 4.189951 4.253850 10 N 9.320866 14.626518 11.545923 11.681450 11.607922 11 C 7.236779 5.126664 4.672852 4.576510 5.108091 12 C 5.570429 5.288738 4.851540 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330379 1.348839 4.079573 4.160379 3.809785 18 C 7.062614 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766739 6.670956 4.151623 2.852400 2.983514 23 C 1.677479 8.415283 6.560757 4.408102 4.360436 24 C 2.557224 8.556797 6.030003 4.879617 4.868849 25 C 3.983334 9.784013 7.036721 6.335833 6.300104 26 C 4.663309 10.850603 8.384965 7.272604 7.203074 27 C 6.038812 12.026907 9.400580 8.610376 8.532669 28 C 6.743294 12.239095 9.259247 9.102691 9.041945 29 C 6.300868 11.310799 8.062250 8.381061 8.348574 30 C 4.997427 10.055716 6.859698 7.001893 6.986017 31 C 8.165363 13.547993 10.504361 10.525684 10.457115 32 H 8.269677 5.376553 5.225224 5.589633 6.057193 33 H 5.027582 5.671941 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977723 35 H 8.057734 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186390 7.624838 5.178450 5.086391 38 H 4.369988 10.877280 8.762902 7.110750 7.027171 39 H 6.720497 12.876404 10.421469 9.388044 9.293844 40 H 7.134599 11.671314 8.200165 9.014049 8.993666 41 H 4.954033 9.392016 5.925734 6.578425 6.594209 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258238 3.349730 2.454885 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635998 12.033273 16 C 4.138340 3.715572 3.436123 5.578498 12.897937 17 C 4.757157 4.279742 4.388885 6.619438 13.694243 18 C 5.457022 4.463552 4.867880 6.859752 13.674838 19 C 5.527074 4.017107 4.465791 6.152005 12.902394 20 C 4.936583 3.326945 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454952 7.935407 6.808965 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273100 10.440831 9.440289 3.704946 4.818495 27 C 12.587327 11.656091 10.704396 4.843996 3.498975 28 C 12.977273 11.827615 10.998348 5.044029 2.586976 29 C 12.118936 10.814799 10.088126 4.204656 3.500507 30 C 10.751120 9.498020 8.739693 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123179 35 H 6.247851 5.344961 5.864175 7.792314 14.363472 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685708 38 H 11.132023 10.507798 9.416256 4.059952 5.615693 39 H 13.392008 12.562769 11.561001 5.803240 3.480454 40 H 12.604954 11.152464 10.535380 4.841801 3.482092 41 H 10.143357 8.746112 8.096087 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709525 3.552666 2.554511 1.394133 17 C 4.484412 4.662819 4.679439 3.816287 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738585 5.332848 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190231 5.611646 4.708012 5.824301 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020056 26 C 11.444601 10.011109 8.102667 7.267932 8.220952 27 C 12.702970 11.331447 9.338076 8.525688 9.415421 28 C 12.949202 11.759851 9.599951 8.809922 9.569897 29 C 11.978218 10.948634 8.688512 7.912542 8.566404 30 C 10.639329 9.578764 7.349321 6.542416 7.238852 31 C 14.318911 13.167379 10.972134 10.203257 10.922686 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651500 6.784373 38 H 11.430308 9.852485 8.139276 7.309613 8.353218 39 H 13.576377 12.119854 10.213336 9.408434 10.341683 40 H 12.356155 11.481116 9.143438 8.407705 8.940533 41 H 9.922932 9.026625 6.719709 5.935909 6.509154 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081475 5.487697 4.281426 23 C 6.429804 7.627404 8.222194 7.786722 6.640629 24 C 6.543783 7.632528 7.996964 7.391714 6.289232 25 C 7.848473 8.849786 9.096220 8.427980 7.404181 26 C 8.959481 9.998477 10.339290 9.741474 8.707813 27 C 10.184004 11.161002 11.412135 10.768707 9.792234 28 C 10.425569 11.301427 11.383089 10.643785 9.750542 29 C 9.494487 10.305150 10.272043 9.460534 8.610953 30 C 8.171980 9.038690 9.072335 8.280564 7.362018 31 C 11.784308 12.612883 12.634161 11.874093 11.033885 32 H 4.728093 4.846912 5.040029 5.007960 4.812416 33 H 4.037069 5.143740 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286098 8.491298 9.164409 8.798782 7.666209 38 H 8.995237 10.102519 10.580645 10.073303 8.995883 39 H 11.058716 12.060358 12.372064 11.771754 10.783465 40 H 9.913776 10.627012 10.454909 9.577578 8.820742 41 H 7.513701 8.311068 8.231256 7.365339 6.487568 42 H 4.061013 5.004973 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878634 4.599907 6.240404 6.583531 7.951008 35 H 6.010247 7.079618 9.171216 8.915217 9.955927 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869769 7.065004 43 H 2.813103 3.526463 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840699 11.518346 33 H 9.578167 10.928668 11.474398 10.772802 9.401823 34 H 8.946677 10.225791 10.607200 9.789516 8.447908 35 H 11.195279 12.224203 12.143838 11.016259 9.869401 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260350 9.410290 9.523978 8.513078 7.227739 43 H 7.753001 9.007032 9.373241 8.572306 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992344 5.008715 3.572832 0.000000 35 H 13.352865 5.625590 7.021160 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666334 7.292053 6.988254 10.098544 38 H 4.566917 12.444504 9.314648 8.853653 11.463596 39 H 2.665394 14.558657 11.651445 11.032344 13.185281 40 H 2.667071 13.165137 11.392682 10.308449 11.142397 41 H 4.583000 10.754390 8.960124 7.903378 9.014755 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749338 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425889 10.337574 8.855269 43 H 3.371978 6.051343 7.701092 9.821704 9.108202 41 42 43 41 H 0.000000 42 H 6.495832 0.000000 43 H 6.739890 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759459704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407543394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000055 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2648 2438. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 -0.000000251 -0.000000601 2 9 -0.000001808 0.000002736 0.000000676 3 9 0.000000859 -0.000000018 0.000000321 4 8 -0.000001569 0.000000104 -0.000000567 5 1 -0.000001712 0.000000664 -0.000000352 6 7 -0.000002445 -0.000000383 -0.000001112 7 7 -0.000000951 -0.000000538 -0.000000653 8 7 -0.000001231 -0.000000686 -0.000000817 9 7 0.000000622 -0.000000276 0.000000157 10 7 0.000003691 -0.000000759 0.000001080 11 6 -0.000001675 -0.000000389 -0.000000822 12 6 -0.000002204 -0.000000596 -0.000001211 13 6 -0.000000633 -0.000000857 -0.000000738 14 6 -0.000000702 -0.000000147 -0.000000304 15 6 -0.000000608 0.000000825 0.000000087 16 6 -0.000001280 0.000001380 0.000000222 17 6 -0.000001105 0.000002041 0.000000615 18 6 -0.000000284 0.000002117 0.000000927 19 6 0.000000417 0.000001297 0.000000875 20 6 0.000000262 0.000000750 0.000000484 21 6 0.000000019 -0.000000147 -0.000000029 22 6 -0.000000073 -0.000000207 -0.000000191 23 6 -0.000000546 -0.000000367 -0.000000317 24 6 0.000000439 -0.000000356 -0.000000070 25 6 0.000001115 -0.000000480 0.000000216 26 6 0.000000898 -0.000000582 0.000000082 27 6 0.000001586 -0.000000680 0.000000258 28 6 0.000002440 -0.000000594 0.000000664 29 6 0.000002652 -0.000000501 0.000000800 30 6 0.000001981 -0.000000379 0.000000605 31 6 0.000003149 -0.000000696 0.000000860 32 1 -0.000001648 -0.000000214 -0.000000754 33 1 -0.000002570 -0.000000642 -0.000001348 34 1 -0.000001918 0.000001421 -0.000000053 35 1 -0.000000201 0.000002660 0.000001255 36 1 0.000000709 -0.000000194 0.000000175 37 1 -0.000000846 -0.000000418 -0.000000540 38 1 0.000000232 -0.000000640 -0.000000237 39 1 0.000001408 -0.000000773 0.000000164 40 1 0.000003345 -0.000000441 0.000001098 41 1 0.000002149 -0.000000303 0.000000692 42 1 -0.000000006 -0.000001095 -0.000000546 43 1 -0.000000893 -0.000001388 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 Search for a local minimum. Step number 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 50 139 DE= 4.09D-11 DEPred=-7.09D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00109 0.00351 0.00529 0.00619 0.00966 Eigenvalues --- 0.01182 0.01324 0.01492 0.01634 0.01709 Eigenvalues --- 0.01852 0.01891 0.01952 0.02064 0.02119 Eigenvalues --- 0.02147 0.02159 0.02180 0.02192 0.02216 Eigenvalues --- 0.02228 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02311 0.02458 0.02482 0.02507 0.02512 Eigenvalues --- 0.02735 0.03748 0.04664 0.05218 0.05497 Eigenvalues --- 0.05593 0.06444 0.06544 0.07170 0.07430 Eigenvalues --- 0.07950 0.08371 0.09141 0.11882 0.12779 Eigenvalues --- 0.14175 0.15712 0.15826 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16022 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20087 0.21414 0.22095 Eigenvalues --- 0.23013 0.23131 0.23215 0.23707 0.23970 Eigenvalues --- 0.24036 0.24261 0.24648 0.24935 0.24974 Eigenvalues --- 0.25368 0.25833 0.25867 0.26214 0.26875 Eigenvalues --- 0.28694 0.29796 0.33061 0.34136 0.34777 Eigenvalues --- 0.34886 0.35387 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35940 0.35948 0.36119 0.36353 Eigenvalues --- 0.36457 0.36570 0.37036 0.38106 0.40933 Eigenvalues --- 0.41209 0.41478 0.42025 0.42863 0.43001 Eigenvalues --- 0.43769 0.44891 0.45566 0.46268 0.46332 Eigenvalues --- 0.46683 0.47311 0.47520 0.47788 0.50012 Eigenvalues --- 0.50320 0.52279 0.52456 0.52625 0.53293 Eigenvalues --- 0.53781 0.54912 0.55037 0.57068 0.57833 Eigenvalues --- 0.60970 0.67104 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.97907416D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08548724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07881 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44095 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 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0.00006 0.06408 D82 -3.07651 0.00000 0.00000 0.00006 0.00006 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-9.231004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343869 7.762153 2 9 0 -0.194134 7.364226 1.411637 3 9 0 2.990893 10.101070 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018056 6 7 0 4.878220 6.224135 1.533840 7 7 0 4.822158 8.232166 2.564845 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169708 15.926185 11 6 0 4.928111 7.576307 1.427617 12 6 0 4.727039 6.045452 2.830644 13 6 0 4.437063 7.514191 4.849672 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346071 3.235616 17 6 0 0.554577 8.056645 2.294447 18 6 0 0.537569 9.448281 2.270505 19 6 0 1.343660 10.155487 3.146259 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083652 6.438359 12.146936 27 6 0 0.721013 6.909011 13.395081 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744404 9.176051 12.536861 30 6 0 1.106469 8.695390 11.293629 31 6 0 0.174152 8.771627 14.881324 32 1 0 5.052649 8.090686 0.489256 33 1 0 4.634905 5.108474 3.351432 34 1 0 1.258515 6.267441 3.203572 35 1 0 -0.148499 9.934290 1.583054 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216661 5.374967 12.012071 39 1 0 0.571540 6.221787 14.214450 40 1 0 0.610998 10.235972 12.695431 41 1 0 1.258757 9.376370 10.469769 42 1 0 4.715252 8.544900 5.033082 43 1 0 5.022904 6.850456 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439241 4.154102 4.669981 7 N 6.485005 5.219808 3.473523 4.011169 4.631542 8 N 5.303896 5.311806 3.618119 2.865221 3.618352 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320865 14.626547 11.545924 11.681450 11.607927 11 C 7.236776 5.126658 4.672858 4.576510 5.108092 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769797 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415300 6.560756 4.408101 4.360442 24 C 2.557224 8.556815 6.030002 4.879616 4.868853 25 C 3.983333 9.784034 7.036721 6.335832 6.300109 26 C 4.663308 10.850651 8.384961 7.272604 7.203089 27 C 6.038812 12.026955 9.400577 8.610376 8.532683 28 C 6.743293 12.239121 9.259248 9.102690 9.041950 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859703 7.001891 6.986010 31 C 8.165362 13.548021 10.504363 10.525684 10.457119 32 H 8.269674 5.376548 5.225231 5.589633 6.057195 33 H 5.027573 5.671935 5.465582 2.679626 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057745 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086398 38 H 4.369987 10.877348 8.762894 7.110750 7.027195 39 H 6.720496 12.876469 10.421464 9.388045 9.293864 40 H 7.134598 11.671297 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578422 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258239 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138336 3.715570 3.436121 5.578507 12.897954 17 C 4.757153 4.279739 4.388881 6.619450 13.694267 18 C 5.457018 4.463550 4.867877 6.859765 13.674865 19 C 5.527073 4.017107 4.465789 6.152014 12.902415 20 C 4.936584 3.326947 3.467593 5.038953 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993352 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986496 4.119183 3.586316 5.784575 13.123195 35 H 6.247845 5.344957 5.864171 7.792329 14.363506 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132001 10.507772 9.416225 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143370 8.746134 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709520 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426293 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789344 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326077 9.035671 6.991294 6.140951 7.020063 26 C 11.444588 10.011091 8.102644 7.267930 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415436 28 C 12.949200 11.759844 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349330 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441231 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281715 3.495570 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784380 38 H 11.430286 9.852457 8.139240 7.309607 8.353238 39 H 13.576360 12.119831 10.213306 9.408431 10.341702 40 H 12.356169 11.481126 9.143456 8.407709 8.940530 41 H 9.922949 9.026640 6.719734 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664454 6.081484 5.487703 4.281430 23 C 6.429815 7.627419 8.222209 7.786733 6.640635 24 C 6.543794 7.632543 7.996980 7.391725 6.289238 25 C 7.848487 8.849805 9.096239 8.427995 7.404189 26 C 8.959511 9.998516 10.339329 9.741501 8.707827 27 C 10.184033 11.161042 11.412175 10.768735 9.792248 28 C 10.425584 11.301449 11.383113 10.643803 9.750552 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072334 8.280566 7.362020 31 C 11.784324 12.612906 12.634187 11.874113 11.033896 32 H 4.728091 4.846909 5.040027 5.007961 4.812419 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286110 8.491313 9.164424 8.798792 7.666215 38 H 8.995277 10.102573 10.580698 10.073337 8.995900 39 H 11.058754 12.060409 12.372115 11.771789 10.783483 40 H 9.913766 10.626999 10.454899 9.577575 8.820742 41 H 7.513681 8.311044 8.231234 7.365326 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583542 7.951021 35 H 6.010251 7.079628 9.171235 8.915237 9.955951 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232343 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840708 11.518354 33 H 9.578146 10.928649 11.474388 10.772802 9.401825 34 H 8.946707 10.225819 10.607214 9.789515 8.447904 35 H 11.195327 12.224253 12.143868 11.016265 9.869401 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874543 4.204842 5.250207 5.291687 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513089 7.227753 43 H 7.752965 9.006999 9.373228 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992359 5.008712 3.572825 0.000000 35 H 13.352897 5.625585 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828268 37 H 6.580261 10.666332 7.292043 6.988267 10.098563 38 H 4.566918 12.444485 9.314616 8.853695 11.463659 39 H 2.665394 14.558643 11.651419 11.032382 13.185344 40 H 2.667071 13.165152 11.392689 10.308438 11.142386 41 H 4.583000 10.754406 8.960136 7.903358 9.014730 42 H 10.847159 4.578919 3.826672 4.525810 6.122840 43 H 10.749324 5.144597 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855293 43 H 3.371978 6.051331 7.701036 9.821658 9.108224 41 42 43 41 H 0.000000 42 H 6.495866 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757577572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405661243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2794 1285. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000000251 -0.000000509 2 9 -0.000001807 0.000002716 0.000000661 3 9 0.000000918 0.000000018 0.000000374 4 8 -0.000001580 0.000000061 -0.000000589 5 1 -0.000001696 0.000000657 -0.000000336 6 7 -0.000002502 -0.000000344 -0.000001158 7 7 -0.000000902 -0.000000593 -0.000000666 8 7 -0.000001310 -0.000000717 -0.000000868 9 7 0.000000654 -0.000000300 0.000000085 10 7 0.000003691 -0.000000757 0.000001070 11 6 -0.000001666 -0.000000341 -0.000000857 12 6 -0.000002101 -0.000000577 -0.000001127 13 6 -0.000000700 -0.000000900 -0.000000707 14 6 -0.000000699 0.000000017 -0.000000323 15 6 -0.000000530 0.000000639 0.000000184 16 6 -0.000001250 0.000001421 0.000000214 17 6 -0.000001135 0.000002065 0.000000580 18 6 -0.000000297 0.000002061 0.000000944 19 6 0.000000391 0.000001469 0.000000845 20 6 0.000000204 0.000000678 0.000000426 21 6 0.000000001 -0.000000163 -0.000000077 22 6 -0.000000080 -0.000000194 -0.000000105 23 6 -0.000000478 -0.000000353 -0.000000424 24 6 0.000000406 -0.000000380 -0.000000008 25 6 0.000001104 -0.000000451 0.000000206 26 6 0.000000902 -0.000000599 0.000000030 27 6 0.000001545 -0.000000677 0.000000292 28 6 0.000002451 -0.000000624 0.000000658 29 6 0.000002682 -0.000000459 0.000000802 30 6 0.000002014 -0.000000419 0.000000571 31 6 0.000003132 -0.000000692 0.000000903 32 1 -0.000001655 -0.000000216 -0.000000760 33 1 -0.000002573 -0.000000642 -0.000001333 34 1 -0.000001921 0.000001428 -0.000000026 35 1 -0.000000210 0.000002647 0.000001264 36 1 0.000000693 -0.000000194 0.000000177 37 1 -0.000000844 -0.000000414 -0.000000552 38 1 0.000000207 -0.000000637 -0.000000235 39 1 0.000001390 -0.000000774 0.000000156 40 1 0.000003359 -0.000000436 0.000001103 41 1 0.000002167 -0.000000299 0.000000706 42 1 0.000000011 -0.000001093 -0.000000551 43 1 -0.000000871 -0.000001378 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 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 50 140 DE= -4.09D-11 DEPred=-9.23D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00094 0.00347 0.00533 0.00620 0.00970 Eigenvalues --- 0.01181 0.01325 0.01487 0.01631 0.01703 Eigenvalues --- 0.01851 0.01899 0.01953 0.02063 0.02119 Eigenvalues --- 0.02146 0.02160 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02256 0.02261 0.02300 Eigenvalues --- 0.02306 0.02457 0.02483 0.02507 0.02510 Eigenvalues --- 0.02735 0.03748 0.04665 0.05267 0.05516 Eigenvalues --- 0.05642 0.06443 0.06547 0.07211 0.07435 Eigenvalues --- 0.07951 0.08371 0.09140 0.11895 0.12779 Eigenvalues --- 0.14191 0.15712 0.15844 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21414 0.22097 Eigenvalues --- 0.23013 0.23140 0.23221 0.23708 0.23970 Eigenvalues --- 0.24058 0.24273 0.24650 0.24941 0.24975 Eigenvalues --- 0.25370 0.25840 0.25872 0.26214 0.26878 Eigenvalues --- 0.28701 0.29804 0.33059 0.34143 0.34778 Eigenvalues --- 0.34888 0.35405 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35941 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37053 0.38167 0.40932 Eigenvalues --- 0.41220 0.41499 0.42120 0.42864 0.43001 Eigenvalues --- 0.43780 0.44893 0.45586 0.46274 0.46353 Eigenvalues --- 0.46687 0.47322 0.47524 0.47792 0.50012 Eigenvalues --- 0.50318 0.52325 0.52514 0.52625 0.53293 Eigenvalues --- 0.53816 0.54994 0.55044 0.57071 0.57854 Eigenvalues --- 0.60971 0.67170 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.84106153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.38319742D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 -0.00000 0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.662057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233549 5.343869 7.762157 2 9 0 -0.194150 7.364197 1.411661 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755050 5.899291 5.089555 5 1 0 1.811870 5.708081 5.018064 6 7 0 4.878222 6.224150 1.533830 7 7 0 4.822146 8.232182 2.564836 8 7 0 4.703251 7.230547 3.464204 9 7 0 1.900225 7.716738 8.766761 10 7 0 -0.130827 9.169714 15.926174 11 6 0 4.928099 7.576323 1.427607 12 6 0 4.727051 6.045467 2.830636 13 6 0 4.437072 7.514204 4.849665 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145943 16 6 0 1.276685 7.346056 3.235629 17 6 0 0.554562 8.056623 2.294464 18 6 0 0.537541 9.448258 2.270522 19 6 0 1.343635 10.155472 3.146268 20 6 0 2.095162 9.442858 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230710 7.104948 7.620887 23 6 0 1.795490 5.502637 9.373626 24 6 0 1.660194 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083583 6.438355 12.146918 27 6 0 0.720937 6.909008 13.395060 28 6 0 0.549525 8.281514 13.593651 29 6 0 0.744468 9.176059 12.536872 30 6 0 1.106539 8.695397 11.293642 31 6 0 0.174135 8.771632 14.881315 32 1 0 5.052627 8.090703 0.489245 33 1 0 4.634930 5.108488 3.351425 34 1 0 1.258521 6.267426 3.203586 35 1 0 -0.148537 9.934261 1.583077 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646908 4.628550 9.985837 38 1 0 1.216534 5.374957 12.012040 39 1 0 0.571406 6.221780 14.214415 40 1 0 0.611114 10.235985 12.695454 41 1 0 1.258882 9.376381 10.469796 42 1 0 4.715254 8.544914 5.033073 43 1 0 5.022922 6.850473 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092549 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200346 5.439236 4.154103 4.669981 7 N 6.485008 5.219813 3.473516 4.011168 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618351 9 N 2.598238 7.655598 4.713874 4.189951 4.253850 10 N 9.320866 14.626516 11.545922 11.681450 11.607921 11 C 7.236780 5.126665 4.672852 4.576510 5.108091 12 C 5.570430 5.288739 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041210 2.343191 3.623907 2.777721 2.479205 17 C 6.330379 1.348839 4.079573 4.160379 3.809785 18 C 7.062614 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694597 22 C 1.766738 6.670955 4.151623 2.852400 2.983514 23 C 1.677479 8.415282 6.560758 4.408102 4.360436 24 C 2.557224 8.556796 6.030003 4.879617 4.868849 25 C 3.983334 9.784011 7.036721 6.335833 6.300104 26 C 4.663309 10.850600 8.384965 7.272604 7.203073 27 C 6.038812 12.026904 9.400581 8.610376 8.532668 28 C 6.743294 12.239093 9.259247 9.102691 9.041945 29 C 6.300869 11.310798 8.062250 8.381061 8.348574 30 C 4.997427 10.055717 6.859698 7.001893 6.986017 31 C 8.165363 13.547992 10.504361 10.525685 10.457114 32 H 8.269677 5.376554 5.225223 5.589633 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752284 2.554243 4.517353 2.435570 1.977723 35 H 8.057733 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186389 7.624838 5.178450 5.086391 38 H 4.369988 10.877276 8.762902 7.110750 7.027169 39 H 6.720497 12.876401 10.421469 9.388044 9.293843 40 H 7.134599 11.671315 8.200165 9.014049 8.993666 41 H 4.954033 9.392018 5.925733 6.578425 6.594210 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905057 6.636988 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258238 3.349730 2.454885 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635997 12.033273 16 C 4.138340 3.715573 3.436124 5.578497 12.897936 17 C 4.757158 4.279743 4.388885 6.619438 13.694241 18 C 5.457023 4.463553 4.867880 6.859751 13.674836 19 C 5.527074 4.017107 4.465791 6.152004 12.902393 20 C 4.936583 3.326945 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273100 10.440832 9.440290 3.704946 4.818495 27 C 12.587328 11.656091 10.704397 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586976 29 C 12.118936 10.814799 10.088125 4.204655 3.500507 30 C 10.751120 9.498019 8.739692 2.823622 4.818340 31 C 14.379619 13.175381 12.378944 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986502 4.119186 3.586320 5.784566 13.123178 35 H 6.247851 5.344962 5.864175 7.792313 14.363470 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839658 7.657893 3.329748 7.685709 38 H 11.132025 10.507799 9.416258 4.059952 5.615693 39 H 13.392009 12.562770 11.561003 5.803240 3.480454 40 H 12.604954 11.152463 10.535379 4.841801 3.482092 41 H 10.143356 8.746110 8.096085 2.462938 5.634364 42 H 4.202047 2.490266 2.046718 4.748757 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081029 3.709525 3.552666 2.554511 1.394133 17 C 4.484413 4.662820 4.679439 3.816287 2.384573 18 C 4.846818 5.426297 5.059534 4.341405 2.786072 19 C 4.738585 5.332848 4.409899 3.854326 2.431429 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607200 23 C 8.789348 7.190232 5.611646 4.708012 5.824300 24 C 8.969822 7.610228 5.670961 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020055 26 C 11.444602 10.011110 8.102668 7.267932 8.220951 27 C 12.702971 11.331448 9.338077 8.525688 9.415420 28 C 12.949202 11.759852 9.599951 8.809922 9.569897 29 C 11.978218 10.948634 8.688511 7.912542 8.566404 30 C 10.639329 9.578763 7.349320 6.542416 7.238852 31 C 14.318911 13.167379 10.972135 10.203257 10.922686 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495577 3.790411 2.785512 2.174627 35 H 5.599667 6.360069 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917817 6.518610 5.651500 6.784373 38 H 11.430309 9.852487 8.139278 7.309613 8.353217 39 H 13.576378 12.119855 10.213338 9.408434 10.341682 40 H 12.356154 11.481115 9.143437 8.407705 8.940533 41 H 9.922931 9.026624 6.719707 5.935908 6.509155 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549311 4.676677 4.973443 4.271089 2.989936 22 C 4.494306 5.664445 6.081475 5.487697 4.281426 23 C 6.429803 7.627403 8.222193 7.786722 6.640629 24 C 6.543782 7.632527 7.996963 7.391713 6.289232 25 C 7.848473 8.849785 9.096219 8.427979 7.404180 26 C 8.959480 9.998474 10.339288 9.741472 8.707812 27 C 10.184003 11.161000 11.412133 10.768705 9.792233 28 C 10.425568 11.301426 11.383088 10.643784 9.750542 29 C 9.494487 10.305150 10.272042 9.460533 8.610953 30 C 8.171980 9.038690 9.072335 8.280564 7.362018 31 C 11.784307 12.612881 12.634159 11.874092 11.033884 32 H 4.728093 4.846913 5.040030 5.007960 4.812416 33 H 4.037069 5.143740 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842488 3.900728 2.686902 37 H 7.286097 8.491297 9.164408 8.798781 7.666209 38 H 8.995235 10.102516 10.580642 10.073301 8.995882 39 H 11.058714 12.060355 12.372061 11.771752 10.783464 40 H 9.913776 10.627013 10.454909 9.577579 8.820742 41 H 7.513702 8.311070 8.231257 7.365340 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396156 5.619748 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240403 6.583530 7.951007 35 H 6.010247 7.079617 9.171215 8.915216 9.955925 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869769 7.065004 43 H 2.813103 3.526464 5.232357 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840699 11.518345 33 H 9.578168 10.928669 11.474398 10.772802 9.401823 34 H 8.946675 10.225789 10.607199 9.789516 8.447908 35 H 11.195276 12.224200 12.143836 11.016258 9.869401 36 H 6.234845 7.305212 7.293868 6.206428 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260352 9.410291 9.523978 8.513077 7.227738 43 H 7.753003 9.007034 9.373242 8.572305 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992343 5.008716 3.572832 0.000000 35 H 13.352863 5.625591 7.021160 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580266 10.666335 7.292053 6.988253 10.098543 38 H 4.566917 12.444505 9.314649 8.853650 11.463592 39 H 2.665394 14.558658 11.651446 11.032342 13.185277 40 H 2.667071 13.165136 11.392681 10.308450 11.142397 41 H 4.583000 10.754389 8.960124 7.903380 9.014756 42 H 10.847167 4.578920 3.826672 4.525813 6.122844 43 H 10.749338 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313337 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425892 10.337575 8.855267 43 H 3.371978 6.051344 7.701095 9.821707 9.108201 41 42 43 41 H 0.000000 42 H 6.495830 0.000000 43 H 6.739888 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355835 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759511696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407595390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2528 807. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 -0.000000256 -0.000000605 2 9 -0.000001808 0.000002738 0.000000680 3 9 0.000000860 -0.000000012 0.000000323 4 8 -0.000001573 0.000000108 -0.000000565 5 1 -0.000001709 0.000000665 -0.000000355 6 7 -0.000002459 -0.000000389 -0.000001100 7 7 -0.000000944 -0.000000534 -0.000000655 8 7 -0.000001238 -0.000000678 -0.000000804 9 7 0.000000620 -0.000000279 0.000000165 10 7 0.000003689 -0.000000758 0.000001084 11 6 -0.000001672 -0.000000388 -0.000000818 12 6 -0.000002191 -0.000000605 -0.000001229 13 6 -0.000000628 -0.000000857 -0.000000749 14 6 -0.000000697 -0.000000156 -0.000000308 15 6 -0.000000618 0.000000840 0.000000078 16 6 -0.000001282 0.000001377 0.000000225 17 6 -0.000001104 0.000002031 0.000000614 18 6 -0.000000282 0.000002127 0.000000927 19 6 0.000000422 0.000001290 0.000000879 20 6 0.000000254 0.000000745 0.000000479 21 6 0.000000015 -0.000000145 -0.000000012 22 6 -0.000000073 -0.000000200 -0.000000204 23 6 -0.000000552 -0.000000366 -0.000000305 24 6 0.000000443 -0.000000354 -0.000000082 25 6 0.000001114 -0.000000487 0.000000220 26 6 0.000000898 -0.000000580 0.000000085 27 6 0.000001588 -0.000000681 0.000000256 28 6 0.000002436 -0.000000588 0.000000670 29 6 0.000002650 -0.000000504 0.000000799 30 6 0.000001978 -0.000000372 0.000000610 31 6 0.000003156 -0.000000700 0.000000846 32 1 -0.000001648 -0.000000213 -0.000000753 33 1 -0.000002567 -0.000000641 -0.000001350 34 1 -0.000001915 0.000001421 -0.000000053 35 1 -0.000000199 0.000002659 0.000001254 36 1 0.000000711 -0.000000197 0.000000173 37 1 -0.000000846 -0.000000417 -0.000000540 38 1 0.000000234 -0.000000639 -0.000000237 39 1 0.000001409 -0.000000772 0.000000164 40 1 0.000003344 -0.000000443 0.000001097 41 1 0.000002149 -0.000000304 0.000000691 42 1 -0.000000009 -0.000001098 -0.000000546 43 1 -0.000000897 -0.000001388 -0.000001052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000023 Search for a local minimum. Step number 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 50 141 DE= -2.27D-11 DEPred=-8.66D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00111 0.00352 0.00530 0.00620 0.00967 Eigenvalues --- 0.01182 0.01324 0.01493 0.01634 0.01709 Eigenvalues --- 0.01852 0.01893 0.01953 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02216 Eigenvalues --- 0.02229 0.02254 0.02255 0.02261 0.02299 Eigenvalues --- 0.02312 0.02458 0.02482 0.02507 0.02512 Eigenvalues --- 0.02735 0.03748 0.04664 0.05231 0.05502 Eigenvalues --- 0.05601 0.06444 0.06544 0.07178 0.07431 Eigenvalues --- 0.07950 0.08371 0.09141 0.11886 0.12779 Eigenvalues --- 0.14179 0.15712 0.15830 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21414 0.22096 Eigenvalues --- 0.23013 0.23133 0.23216 0.23707 0.23970 Eigenvalues --- 0.24041 0.24264 0.24649 0.24936 0.24975 Eigenvalues --- 0.25368 0.25835 0.25868 0.26214 0.26876 Eigenvalues --- 0.28696 0.29798 0.33061 0.34138 0.34778 Eigenvalues --- 0.34886 0.35391 0.35518 0.35787 0.35871 Eigenvalues --- 0.35898 0.35941 0.35948 0.36119 0.36353 Eigenvalues --- 0.36457 0.36570 0.37040 0.38120 0.40933 Eigenvalues --- 0.41212 0.41482 0.42044 0.42863 0.43001 Eigenvalues --- 0.43772 0.44892 0.45570 0.46270 0.46336 Eigenvalues --- 0.46684 0.47313 0.47521 0.47789 0.50012 Eigenvalues --- 0.50320 0.52292 0.52466 0.52625 0.53293 Eigenvalues --- 0.53788 0.54929 0.55038 0.57069 0.57837 Eigenvalues --- 0.60970 0.67119 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.23492544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11017671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00006 0.00006 -3.08791 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07651 0.00000 0.00000 0.00006 0.00006 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.104125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762153 2 9 0 -0.194134 7.364227 1.411636 3 9 0 2.990893 10.101070 4.849365 4 8 0 2.755025 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018055 6 7 0 4.878220 6.224134 1.533840 7 7 0 4.822158 8.232166 2.564846 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169707 15.926185 11 6 0 4.928111 7.576306 1.427617 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437063 7.514191 4.849673 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276686 7.346072 3.235616 17 6 0 0.554577 8.056645 2.294446 18 6 0 0.537569 9.448281 2.270505 19 6 0 1.343661 10.155487 3.146259 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146937 27 6 0 0.721014 6.909011 13.395081 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744403 9.176051 12.536860 30 6 0 1.106468 8.695390 11.293628 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052650 8.090686 0.489256 33 1 0 4.634905 5.108474 3.351432 34 1 0 1.258515 6.267442 3.203571 35 1 0 -0.148498 9.934290 1.583053 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646882 4.628551 9.985834 38 1 0 1.216663 5.374967 12.012072 39 1 0 0.571543 6.221787 14.214451 40 1 0 0.610995 10.235971 12.695430 41 1 0 1.258754 9.376370 10.469769 42 1 0 4.715252 8.544899 5.033082 43 1 0 5.022904 6.850455 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439241 4.154102 4.669981 7 N 6.485005 5.219807 3.473523 4.011169 4.631542 8 N 5.303896 5.311806 3.618119 2.865221 3.618352 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320865 14.626548 11.545924 11.681450 11.607927 11 C 7.236775 5.126658 4.672858 4.576510 5.108092 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479207 17 C 6.330390 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812675 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415301 6.560756 4.408101 4.360442 24 C 2.557224 8.556816 6.030002 4.879616 4.868853 25 C 3.983333 9.784035 7.036721 6.335832 6.300109 26 C 4.663308 10.850652 8.384960 7.272604 7.203090 27 C 6.038811 12.026956 9.400577 8.610376 8.532683 28 C 6.743293 12.239121 9.259248 9.102690 9.041950 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055711 6.859703 7.001891 6.986010 31 C 8.165362 13.548022 10.504363 10.525684 10.457120 32 H 8.269673 5.376547 5.225231 5.589633 6.057195 33 H 5.027573 5.671935 5.465582 2.679626 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057746 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086398 38 H 4.369987 10.877349 8.762894 7.110750 7.027195 39 H 6.720496 12.876470 10.421464 9.388045 9.293864 40 H 7.134598 11.671296 8.200174 9.014047 8.993655 41 H 4.954032 9.391984 5.925743 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636985 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138336 3.715570 3.436120 5.578507 12.897954 17 C 4.757153 4.279739 4.388881 6.619451 13.694268 18 C 5.457018 4.463549 4.867877 6.859765 13.674865 19 C 5.527073 4.017107 4.465789 6.152014 12.902415 20 C 4.936584 3.326947 3.467593 5.038953 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993352 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440815 9.440269 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986495 4.119182 3.586316 5.784575 13.123195 35 H 6.247845 5.344956 5.864170 7.792330 14.363507 36 H 6.181468 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132000 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562748 11.560976 5.803239 3.480454 40 H 12.604965 11.152483 10.535395 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198104 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709520 3.552664 2.554511 1.394133 17 C 4.484408 4.662814 4.679437 3.816287 2.384573 18 C 4.846814 5.426293 5.059532 4.341405 2.786072 19 C 4.738585 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789343 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745916 25 C 10.326077 9.035671 6.991294 6.140951 7.020064 26 C 11.444588 10.011090 8.102643 7.267929 8.220967 27 C 12.702959 11.331429 9.338055 8.525686 9.415436 28 C 12.949200 11.759844 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441230 5.198840 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281714 3.495570 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518602 5.651500 6.784380 38 H 11.430285 9.852456 8.139239 7.309607 8.353238 39 H 13.576359 12.119830 10.213306 9.408431 10.341703 40 H 12.356169 11.481126 9.143456 8.407709 8.940530 41 H 9.922949 9.026640 6.719735 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973448 4.271092 2.989937 22 C 4.494313 5.664454 6.081484 5.487703 4.281430 23 C 6.429816 7.627420 8.222209 7.786733 6.640635 24 C 6.543794 7.632544 7.996980 7.391726 6.289238 25 C 7.848487 8.849805 9.096240 8.427995 7.404189 26 C 8.959511 9.998517 10.339330 9.741501 8.707827 27 C 10.184033 11.161043 11.412176 10.768735 9.792249 28 C 10.425585 11.301449 11.383114 10.643803 9.750552 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784324 12.612906 12.634187 11.874113 11.033896 32 H 4.728091 4.846909 5.040026 5.007960 4.812419 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842492 3.900731 2.686903 37 H 7.286111 8.491314 9.164425 8.798793 7.666215 38 H 8.995278 10.102574 10.580699 10.073338 8.995900 39 H 11.058755 12.060410 12.372116 11.771790 10.783483 40 H 9.913766 10.626999 10.454899 9.577575 8.820742 41 H 7.513681 8.311043 8.231234 7.365326 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583543 7.951021 35 H 6.010252 7.079628 9.171235 8.915237 9.955952 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232342 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664544 13.857842 12.840708 11.518354 33 H 9.578146 10.928649 11.474388 10.772802 9.401825 34 H 8.946707 10.225820 10.607215 9.789515 8.447904 35 H 11.195328 12.224254 12.143868 11.016265 9.869401 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250207 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513089 7.227753 43 H 7.752964 9.006998 9.373227 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992360 5.008711 3.572825 0.000000 35 H 13.352898 5.625585 7.021154 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828269 37 H 6.580261 10.666331 7.292043 6.988267 10.098563 38 H 4.566918 12.444485 9.314616 8.853696 11.463661 39 H 2.665394 14.558643 11.651418 11.032383 13.185346 40 H 2.667071 13.165152 11.392689 10.308438 11.142386 41 H 4.583000 10.754407 8.960137 7.903358 9.014729 42 H 10.847159 4.578919 3.826672 4.525810 6.122839 43 H 10.749323 5.144597 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425847 10.337539 8.855294 43 H 3.371978 6.051331 7.701035 9.821657 9.108224 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739924 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757565037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405648705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000062 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2854 2707. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001114 -0.000000247 -0.000000507 2 9 -0.000001806 0.000002715 0.000000659 3 9 0.000000917 0.000000014 0.000000373 4 8 -0.000001578 0.000000060 -0.000000589 5 1 -0.000001699 0.000000656 -0.000000334 6 7 -0.000002493 -0.000000341 -0.000001165 7 7 -0.000000907 -0.000000595 -0.000000664 8 7 -0.000001305 -0.000000721 -0.000000875 9 7 0.000000655 -0.000000297 0.000000080 10 7 0.000003692 -0.000000757 0.000001068 11 6 -0.000001668 -0.000000342 -0.000000859 12 6 -0.000002111 -0.000000572 -0.000001116 13 6 -0.000000703 -0.000000900 -0.000000701 14 6 -0.000000702 0.000000021 -0.000000321 15 6 -0.000000525 0.000000631 0.000000189 16 6 -0.000001249 0.000001423 0.000000212 17 6 -0.000001136 0.000002072 0.000000581 18 6 -0.000000298 0.000002055 0.000000944 19 6 0.000000387 0.000001472 0.000000842 20 6 0.000000209 0.000000682 0.000000429 21 6 0.000000004 -0.000000165 -0.000000088 22 6 -0.000000080 -0.000000200 -0.000000098 23 6 -0.000000476 -0.000000355 -0.000000430 24 6 0.000000405 -0.000000381 -0.000000002 25 6 0.000001104 -0.000000447 0.000000204 26 6 0.000000902 -0.000000600 0.000000029 27 6 0.000001543 -0.000000676 0.000000293 28 6 0.000002453 -0.000000627 0.000000655 29 6 0.000002682 -0.000000458 0.000000803 30 6 0.000002016 -0.000000422 0.000000568 31 6 0.000003129 -0.000000690 0.000000910 32 1 -0.000001654 -0.000000217 -0.000000761 33 1 -0.000002575 -0.000000643 -0.000001333 34 1 -0.000001923 0.000001427 -0.000000026 35 1 -0.000000211 0.000002648 0.000001265 36 1 0.000000692 -0.000000192 0.000000178 37 1 -0.000000845 -0.000000415 -0.000000552 38 1 0.000000207 -0.000000638 -0.000000235 39 1 0.000001390 -0.000000775 0.000000156 40 1 0.000003360 -0.000000435 0.000001103 41 1 0.000002167 -0.000000299 0.000000707 42 1 0.000000012 -0.000001091 -0.000000551 43 1 -0.000000869 -0.000001378 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000019 Search for a local minimum. Step number 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 50 142 DE= 4.09D-11 DEPred=-1.10D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00095 0.00348 0.00534 0.00621 0.00971 Eigenvalues --- 0.01181 0.01326 0.01487 0.01631 0.01703 Eigenvalues --- 0.01851 0.01901 0.01953 0.02063 0.02119 Eigenvalues --- 0.02146 0.02160 0.02180 0.02192 0.02216 Eigenvalues --- 0.02230 0.02254 0.02256 0.02261 0.02300 Eigenvalues --- 0.02306 0.02457 0.02484 0.02507 0.02510 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05657 0.06443 0.06548 0.07221 0.07437 Eigenvalues --- 0.07952 0.08371 0.09140 0.11900 0.12779 Eigenvalues --- 0.14195 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21414 0.22097 Eigenvalues --- 0.23013 0.23142 0.23223 0.23709 0.23970 Eigenvalues --- 0.24063 0.24276 0.24650 0.24942 0.24976 Eigenvalues --- 0.25370 0.25842 0.25874 0.26214 0.26878 Eigenvalues --- 0.28702 0.29805 0.33059 0.34145 0.34779 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36123 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38181 0.40932 Eigenvalues --- 0.41221 0.41502 0.42143 0.42864 0.43001 Eigenvalues --- 0.43784 0.44894 0.45591 0.46275 0.46359 Eigenvalues --- 0.46688 0.47325 0.47525 0.47793 0.50012 Eigenvalues --- 0.50318 0.52333 0.52531 0.52626 0.53293 Eigenvalues --- 0.53825 0.55009 0.55055 0.57072 0.57859 Eigenvalues --- 0.60972 0.67187 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-8.69778288D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52345684D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 -0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 -0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00007 -0.00007 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 -0.00000 0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.619793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233550 5.343869 7.762157 2 9 0 -0.194151 7.364196 1.411662 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755050 5.899291 5.089555 5 1 0 1.811870 5.708081 5.018064 6 7 0 4.878223 6.224151 1.533830 7 7 0 4.822146 8.232182 2.564836 8 7 0 4.703251 7.230548 3.464204 9 7 0 1.900225 7.716738 8.766761 10 7 0 -0.130828 9.169714 15.926174 11 6 0 4.928099 7.576323 1.427606 12 6 0 4.727051 6.045467 2.830636 13 6 0 4.437072 7.514204 4.849665 14 6 0 2.941348 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145943 16 6 0 1.276685 7.346055 3.235629 17 6 0 0.554562 8.056622 2.294465 18 6 0 0.537541 9.448258 2.270523 19 6 0 1.343634 10.155471 3.146269 20 6 0 2.095162 9.442858 4.036698 21 6 0 2.586662 7.821012 6.499980 22 6 0 2.230711 7.104948 7.620887 23 6 0 1.795491 5.502637 9.373626 24 6 0 1.660194 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083581 6.438355 12.146917 27 6 0 0.720935 6.909008 13.395059 28 6 0 0.549525 8.281514 13.593651 29 6 0 0.744470 9.176059 12.536872 30 6 0 1.106541 8.695397 11.293643 31 6 0 0.174135 8.771632 14.881315 32 1 0 5.052627 8.090704 0.489244 33 1 0 4.634930 5.108488 3.351425 34 1 0 1.258521 6.267425 3.203586 35 1 0 -0.148538 9.934260 1.583078 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646909 4.628550 9.985837 38 1 0 1.216531 5.374957 12.012039 39 1 0 0.571402 6.221780 14.214414 40 1 0 0.611117 10.235985 12.695454 41 1 0 1.258885 9.376381 10.469797 42 1 0 4.715254 8.544915 5.033073 43 1 0 5.022923 6.850473 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092548 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800091 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200346 5.439235 4.154103 4.669982 7 N 6.485009 5.219813 3.473516 4.011169 4.631541 8 N 5.303903 5.311811 3.618115 2.865222 3.618352 9 N 2.598238 7.655598 4.713874 4.189951 4.253850 10 N 9.320866 14.626516 11.545922 11.681450 11.607921 11 C 7.236780 5.126666 4.672852 4.576510 5.108091 12 C 5.570430 5.288739 4.851539 3.002144 3.660184 13 C 4.248350 5.769800 2.963669 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041210 2.343191 3.623907 2.777721 2.479205 17 C 6.330379 1.348839 4.079573 4.160379 3.809785 18 C 7.062613 2.369879 3.618764 5.045737 4.812673 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694597 22 C 1.766738 6.670955 4.151623 2.852400 2.983513 23 C 1.677479 8.415281 6.560758 4.408102 4.360436 24 C 2.557224 8.556796 6.030003 4.879617 4.868848 25 C 3.983334 9.784011 7.036721 6.335833 6.300104 26 C 4.663309 10.850598 8.384965 7.272604 7.203072 27 C 6.038812 12.026903 9.400581 8.610375 8.532668 28 C 6.743294 12.239092 9.259247 9.102691 9.041944 29 C 6.300869 11.310798 8.062250 8.381061 8.348574 30 C 4.997427 10.055717 6.859698 7.001893 6.986017 31 C 8.165363 13.547991 10.504361 10.525685 10.457114 32 H 8.269677 5.376555 5.225223 5.589633 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752284 2.554243 4.517353 2.435570 1.977723 35 H 8.057733 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102509 2.178105 3.367574 3.651525 37 H 2.408440 9.186389 7.624838 5.178450 5.086391 38 H 4.369988 10.877274 8.762902 7.110750 7.027168 39 H 6.720497 12.876399 10.421470 9.388044 9.293842 40 H 7.134599 11.671315 8.200165 9.014049 8.993667 41 H 4.954033 9.392019 5.925733 6.578425 6.594210 42 H 4.883999 6.213773 2.329984 3.293162 4.059247 43 H 3.905057 6.636988 3.885334 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258239 3.349730 2.454885 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635997 12.033272 16 C 4.138341 3.715573 3.436124 5.578497 12.897936 17 C 4.757159 4.279743 4.388885 6.619437 13.694240 18 C 5.457023 4.463553 4.867880 6.859751 13.674835 19 C 5.527075 4.017108 4.465791 6.152004 12.902392 20 C 4.936583 3.326945 3.467592 5.038947 12.099143 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792224 4.838103 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273101 10.440832 9.440291 3.704946 4.818495 27 C 12.587328 11.656092 10.704397 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586976 29 C 12.118936 10.814798 10.088125 4.204655 3.500507 30 C 10.751120 9.498019 8.739692 2.823622 4.818340 31 C 14.379619 13.175381 12.378944 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047431 34 H 3.986502 4.119187 3.586320 5.784566 13.123178 35 H 6.247852 5.344962 5.864175 7.792313 14.363469 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329748 7.685709 38 H 11.132025 10.507800 9.416259 4.059952 5.615693 39 H 13.392009 12.562771 11.561003 5.803240 3.480454 40 H 12.604954 11.152463 10.535378 4.841801 3.482092 41 H 10.143355 8.746110 8.096085 2.462938 5.634364 42 H 4.202047 2.490266 2.046718 4.748757 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081029 3.709525 3.552666 2.554511 1.394133 17 C 4.484413 4.662820 4.679440 3.816287 2.384573 18 C 4.846819 5.426298 5.059534 4.341405 2.786072 19 C 4.738586 5.332848 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424345 22 C 6.771619 5.504609 3.565837 2.556293 3.607200 23 C 8.789348 7.190232 5.611647 4.708012 5.824300 24 C 8.969823 7.610228 5.670961 4.773294 5.745908 25 C 10.326080 9.035679 6.991302 6.140951 7.020055 26 C 11.444602 10.011110 8.102669 7.267932 8.220951 27 C 12.702971 11.331448 9.338078 8.525688 9.415419 28 C 12.949202 11.759852 9.599951 8.809921 9.569896 29 C 11.978218 10.948634 8.688511 7.912542 8.566404 30 C 10.639328 9.578763 7.349320 6.542416 7.238852 31 C 14.318911 13.167379 10.972135 10.203257 10.922686 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281720 3.495577 3.790412 2.785512 2.174627 35 H 5.599668 6.360069 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917818 6.518610 5.651500 6.784372 38 H 11.430310 9.852487 8.139279 7.309613 8.353217 39 H 13.576378 12.119856 10.213338 9.408434 10.341681 40 H 12.356154 11.481115 9.143436 8.407705 8.940533 41 H 9.922931 9.026624 6.719706 5.935908 6.509155 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549311 4.676676 4.973443 4.271089 2.989936 22 C 4.494306 5.664445 6.081474 5.487696 4.281426 23 C 6.429803 7.627403 8.222192 7.786721 6.640629 24 C 6.543782 7.632527 7.996962 7.391713 6.289231 25 C 7.848472 8.849785 9.096218 8.427979 7.404180 26 C 8.959479 9.998473 10.339287 9.741471 8.707812 27 C 10.184002 11.160999 11.412131 10.768704 9.792233 28 C 10.425567 11.301425 11.383087 10.643783 9.750541 29 C 9.494487 10.305150 10.272042 9.460533 8.610953 30 C 8.171980 9.038690 9.072335 8.280564 7.362018 31 C 11.784306 12.612880 12.634159 11.874091 11.033884 32 H 4.728094 4.846914 5.040031 5.007961 4.812416 33 H 4.037069 5.143740 6.065521 6.028827 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842488 3.900728 2.686902 37 H 7.286097 8.491296 9.164407 8.798780 7.666208 38 H 8.995233 10.102514 10.580641 10.073300 8.995881 39 H 11.058713 12.060353 12.372059 11.771751 10.783464 40 H 9.913776 10.627013 10.454909 9.577578 8.820742 41 H 7.513702 8.311070 8.231258 7.365340 6.487568 42 H 4.061013 5.004974 5.089303 4.185898 2.943458 43 H 4.396156 5.619748 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939754 11.272961 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240403 6.583530 7.951007 35 H 6.010246 7.079617 9.171214 8.915215 9.955925 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869769 7.065004 43 H 2.813104 3.526464 5.232357 5.432894 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664553 13.857842 12.840699 11.518345 33 H 9.578168 10.928670 11.474398 10.772801 9.401823 34 H 8.946674 10.225788 10.607199 9.789516 8.447908 35 H 11.195274 12.224199 12.143835 11.016258 9.869401 36 H 6.234845 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260352 9.410292 9.523979 8.513077 7.227738 43 H 7.753004 9.007035 9.373242 8.572305 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992343 5.008716 3.572832 0.000000 35 H 13.352862 5.625592 7.021160 4.248710 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828264 37 H 6.580266 10.666335 7.292053 6.988253 10.098542 38 H 4.566917 12.444506 9.314650 8.853649 11.463590 39 H 2.665394 14.558658 11.651447 11.032341 13.185275 40 H 2.667071 13.165136 11.392681 10.308450 11.142397 41 H 4.583000 10.754388 8.960123 7.903380 9.014757 42 H 10.847167 4.578920 3.826672 4.525813 6.122844 43 H 10.749339 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313337 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425893 10.337576 8.855267 43 H 3.371978 6.051344 7.701097 9.821708 9.108200 41 42 43 41 H 0.000000 42 H 6.495829 0.000000 43 H 6.739887 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355835 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759507494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407591193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000063 -0.000035 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 -0.000000262 -0.000000606 2 9 -0.000001809 0.000002740 0.000000683 3 9 0.000000863 -0.000000005 0.000000326 4 8 -0.000001577 0.000000110 -0.000000564 5 1 -0.000001705 0.000000665 -0.000000358 6 7 -0.000002475 -0.000000394 -0.000001089 7 7 -0.000000936 -0.000000532 -0.000000658 8 7 -0.000001247 -0.000000671 -0.000000793 9 7 0.000000619 -0.000000283 0.000000171 10 7 0.000003686 -0.000000757 0.000001088 11 6 -0.000001668 -0.000000386 -0.000000816 12 6 -0.000002174 -0.000000614 -0.000001246 13 6 -0.000000624 -0.000000857 -0.000000758 14 6 -0.000000692 -0.000000160 -0.000000312 15 6 -0.000000625 0.000000850 0.000000071 16 6 -0.000001283 0.000001375 0.000000229 17 6 -0.000001103 0.000002022 0.000000612 18 6 -0.000000281 0.000002136 0.000000928 19 6 0.000000428 0.000001287 0.000000883 20 6 0.000000245 0.000000739 0.000000472 21 6 0.000000010 -0.000000143 0.000000004 22 6 -0.000000073 -0.000000191 -0.000000215 23 6 -0.000000555 -0.000000363 -0.000000295 24 6 0.000000445 -0.000000353 -0.000000093 25 6 0.000001113 -0.000000493 0.000000225 26 6 0.000000898 -0.000000580 0.000000087 27 6 0.000001589 -0.000000682 0.000000256 28 6 0.000002432 -0.000000583 0.000000677 29 6 0.000002650 -0.000000507 0.000000798 30 6 0.000001976 -0.000000367 0.000000615 31 6 0.000003163 -0.000000705 0.000000834 32 1 -0.000001649 -0.000000212 -0.000000752 33 1 -0.000002565 -0.000000639 -0.000001350 34 1 -0.000001913 0.000001422 -0.000000053 35 1 -0.000000197 0.000002658 0.000001253 36 1 0.000000713 -0.000000201 0.000000171 37 1 -0.000000845 -0.000000416 -0.000000540 38 1 0.000000234 -0.000000638 -0.000000236 39 1 0.000001409 -0.000000771 0.000000163 40 1 0.000003344 -0.000000444 0.000001097 41 1 0.000002148 -0.000000305 0.000000690 42 1 -0.000000010 -0.000001100 -0.000000546 43 1 -0.000000900 -0.000001388 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 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 0.000000024 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 50 143 DE= -3.14D-11 DEPred=-9.62D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00113 0.00353 0.00532 0.00620 0.00968 Eigenvalues --- 0.01182 0.01325 0.01493 0.01634 0.01710 Eigenvalues --- 0.01852 0.01895 0.01953 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02229 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02483 0.02507 0.02512 Eigenvalues --- 0.02735 0.03748 0.04665 0.05244 0.05507 Eigenvalues --- 0.05613 0.06444 0.06545 0.07189 0.07432 Eigenvalues --- 0.07951 0.08371 0.09141 0.11891 0.12779 Eigenvalues --- 0.14183 0.15712 0.15834 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16078 0.16136 Eigenvalues --- 0.16179 0.16707 0.20088 0.21414 0.22096 Eigenvalues --- 0.23013 0.23136 0.23218 0.23708 0.23970 Eigenvalues --- 0.24047 0.24268 0.24649 0.24938 0.24975 Eigenvalues --- 0.25369 0.25838 0.25869 0.26215 0.26876 Eigenvalues --- 0.28697 0.29800 0.33061 0.34140 0.34779 Eigenvalues --- 0.34887 0.35396 0.35519 0.35788 0.35871 Eigenvalues --- 0.35899 0.35941 0.35949 0.36120 0.36353 Eigenvalues --- 0.36457 0.36570 0.37044 0.38136 0.40933 Eigenvalues --- 0.41214 0.41488 0.42068 0.42864 0.43001 Eigenvalues --- 0.43776 0.44893 0.45576 0.46271 0.46341 Eigenvalues --- 0.46685 0.47316 0.47522 0.47790 0.50013 Eigenvalues --- 0.50320 0.52306 0.52479 0.52625 0.53293 Eigenvalues --- 0.53797 0.54950 0.55039 0.57069 0.57842 Eigenvalues --- 0.60971 0.67136 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.38440524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13242401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13879 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00007 0.00007 -3.08790 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07652 0.00000 0.00000 0.00007 0.00007 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.194904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762153 2 9 0 -0.194133 7.364227 1.411636 3 9 0 2.990893 10.101070 4.849365 4 8 0 2.755025 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018055 6 7 0 4.878219 6.224134 1.533840 7 7 0 4.822158 8.232166 2.564845 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169707 15.926185 11 6 0 4.928111 7.576306 1.427617 12 6 0 4.727038 6.045452 2.830644 13 6 0 4.437063 7.514191 4.849673 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276687 7.346072 3.235616 17 6 0 0.554578 8.056645 2.294446 18 6 0 0.537569 9.448281 2.270504 19 6 0 1.343661 10.155487 3.146259 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146937 27 6 0 0.721014 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744403 9.176051 12.536860 30 6 0 1.106468 8.695390 11.293629 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052649 8.090686 0.489256 33 1 0 4.634905 5.108474 3.351432 34 1 0 1.258515 6.267442 3.203571 35 1 0 -0.148497 9.934290 1.583053 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646882 4.628551 9.985834 38 1 0 1.216663 5.374967 12.012072 39 1 0 0.571543 6.221787 14.214451 40 1 0 0.610995 10.235971 12.695430 41 1 0 1.258754 9.376370 10.469769 42 1 0 4.715252 8.544899 5.033082 43 1 0 5.022904 6.850455 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200337 5.439241 4.154102 4.669981 7 N 6.485004 5.219807 3.473523 4.011169 4.631542 8 N 5.303896 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320865 14.626548 11.545924 11.681450 11.607927 11 C 7.236775 5.126657 4.672858 4.576510 5.108091 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330390 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812674 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415301 6.560756 4.408101 4.360442 24 C 2.557224 8.556816 6.030002 4.879616 4.868854 25 C 3.983333 9.784035 7.036721 6.335832 6.300109 26 C 4.663308 10.850652 8.384960 7.272604 7.203090 27 C 6.038811 12.026956 9.400577 8.610376 8.532683 28 C 6.743293 12.239121 9.259248 9.102690 9.041950 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859703 7.001891 6.986010 31 C 8.165362 13.548022 10.504363 10.525684 10.457120 32 H 8.269673 5.376547 5.225231 5.589633 6.057194 33 H 5.027573 5.671935 5.465583 2.679627 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977726 35 H 8.057746 2.576178 4.533474 6.083353 5.788173 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086398 38 H 4.369987 10.877350 8.762894 7.110750 7.027195 39 H 6.720496 12.876470 10.421464 9.388045 9.293864 40 H 7.134598 11.671296 8.200174 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578422 6.594191 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636985 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138336 3.715570 3.436120 5.578507 12.897954 17 C 4.757152 4.279739 4.388881 6.619451 13.694268 18 C 5.457018 4.463549 4.867876 6.859765 13.674865 19 C 5.527073 4.017106 4.465789 6.152014 12.902416 20 C 4.936584 3.326947 3.467593 5.038953 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993352 1.333174 6.837657 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440815 9.440269 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986495 4.119182 3.586316 5.784575 13.123195 35 H 6.247844 5.344956 5.864170 7.792330 14.363507 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188233 8.839654 7.657886 3.329748 7.685704 38 H 11.132000 10.507771 9.416224 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803239 3.480454 40 H 12.604965 11.152483 10.535395 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709520 3.552664 2.554511 1.394133 17 C 4.484407 4.662814 4.679437 3.816287 2.384573 18 C 4.846814 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789343 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745916 25 C 10.326077 9.035671 6.991294 6.140951 7.020064 26 C 11.444588 10.011090 8.102643 7.267929 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415436 28 C 12.949200 11.759844 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281714 3.495570 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518602 5.651500 6.784380 38 H 11.430285 9.852456 8.139239 7.309607 8.353238 39 H 13.576359 12.119830 10.213306 9.408431 10.341703 40 H 12.356169 11.481126 9.143456 8.407709 8.940530 41 H 9.922949 9.026640 6.719735 5.935914 6.509145 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973448 4.271092 2.989937 22 C 4.494313 5.664454 6.081484 5.487704 4.281430 23 C 6.429816 7.627420 8.222209 7.786733 6.640635 24 C 6.543795 7.632544 7.996980 7.391726 6.289238 25 C 7.848487 8.849805 9.096240 8.427995 7.404189 26 C 8.959511 9.998517 10.339330 9.741501 8.707827 27 C 10.184033 11.161043 11.412176 10.768735 9.792249 28 C 10.425585 11.301449 11.383114 10.643804 9.750552 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784324 12.612907 12.634188 11.874113 11.033896 32 H 4.728090 4.846908 5.040025 5.007960 4.812419 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842492 3.900731 2.686903 37 H 7.286111 8.491314 9.164425 8.798793 7.666215 38 H 8.995278 10.102574 10.580699 10.073338 8.995900 39 H 11.058755 12.060411 12.372117 11.771790 10.783483 40 H 9.913766 10.626999 10.454899 9.577575 8.820742 41 H 7.513681 8.311043 8.231234 7.365326 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583543 7.951021 35 H 6.010252 7.079628 9.171235 8.915237 9.955952 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232342 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664544 13.857842 12.840708 11.518354 33 H 9.578146 10.928649 11.474388 10.772802 9.401825 34 H 8.946707 10.225820 10.607215 9.789515 8.447904 35 H 11.195328 12.224254 12.143869 11.016265 9.869402 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250207 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513089 7.227753 43 H 7.752964 9.006998 9.373227 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894006 4.154534 0.000000 34 H 11.992360 5.008711 3.572825 0.000000 35 H 13.352898 5.625584 7.021154 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828269 37 H 6.580261 10.666331 7.292043 6.988267 10.098564 38 H 4.566918 12.444485 9.314616 8.853696 11.463661 39 H 2.665394 14.558642 11.651418 11.032383 13.185346 40 H 2.667071 13.165152 11.392689 10.308438 11.142386 41 H 4.583000 10.754407 8.960137 7.903358 9.014730 42 H 10.847159 4.578919 3.826672 4.525810 6.122839 43 H 10.749323 5.144598 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855294 43 H 3.371978 6.051331 7.701035 9.821657 9.108224 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739924 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757598269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405681934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000063 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1747 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2420 2177. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001115 -0.000000242 -0.000000508 2 9 -0.000001806 0.000002714 0.000000656 3 9 0.000000914 0.000000008 0.000000370 4 8 -0.000001574 0.000000059 -0.000000590 5 1 -0.000001702 0.000000656 -0.000000332 6 7 -0.000002479 -0.000000337 -0.000001173 7 7 -0.000000914 -0.000000596 -0.000000662 8 7 -0.000001296 -0.000000726 -0.000000883 9 7 0.000000655 -0.000000293 0.000000076 10 7 0.000003694 -0.000000758 0.000001065 11 6 -0.000001671 -0.000000344 -0.000000860 12 6 -0.000002125 -0.000000565 -0.000001105 13 6 -0.000000705 -0.000000899 -0.000000694 14 6 -0.000000706 0.000000021 -0.000000317 15 6 -0.000000520 0.000000627 0.000000193 16 6 -0.000001249 0.000001424 0.000000210 17 6 -0.000001135 0.000002079 0.000000583 18 6 -0.000000299 0.000002050 0.000000943 19 6 0.000000383 0.000001471 0.000000840 20 6 0.000000217 0.000000688 0.000000435 21 6 0.000000008 -0.000000166 -0.000000099 22 6 -0.000000079 -0.000000207 -0.000000091 23 6 -0.000000475 -0.000000357 -0.000000436 24 6 0.000000404 -0.000000382 0.000000005 25 6 0.000001105 -0.000000442 0.000000200 26 6 0.000000902 -0.000000600 0.000000029 27 6 0.000001543 -0.000000674 0.000000293 28 6 0.000002455 -0.000000630 0.000000652 29 6 0.000002682 -0.000000458 0.000000805 30 6 0.000002016 -0.000000425 0.000000565 31 6 0.000003125 -0.000000688 0.000000916 32 1 -0.000001654 -0.000000217 -0.000000761 33 1 -0.000002577 -0.000000644 -0.000001333 34 1 -0.000001924 0.000001427 -0.000000026 35 1 -0.000000212 0.000002649 0.000001265 36 1 0.000000690 -0.000000189 0.000000180 37 1 -0.000000845 -0.000000416 -0.000000552 38 1 0.000000207 -0.000000639 -0.000000236 39 1 0.000001389 -0.000000775 0.000000157 40 1 0.000003360 -0.000000434 0.000001103 41 1 0.000002167 -0.000000298 0.000000707 42 1 0.000000013 -0.000001089 -0.000000551 43 1 -0.000000867 -0.000001378 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 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 0.000000019 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 50 144 DE= 1.00D-11 DEPred=-1.19D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00097 0.00349 0.00535 0.00621 0.00972 Eigenvalues --- 0.01181 0.01326 0.01487 0.01631 0.01704 Eigenvalues --- 0.01851 0.01902 0.01953 0.02063 0.02119 Eigenvalues --- 0.02146 0.02160 0.02180 0.02193 0.02216 Eigenvalues --- 0.02230 0.02254 0.02256 0.02261 0.02300 Eigenvalues --- 0.02306 0.02457 0.02484 0.02507 0.02510 Eigenvalues --- 0.02735 0.03749 0.04665 0.05282 0.05521 Eigenvalues --- 0.05671 0.06443 0.06548 0.07230 0.07439 Eigenvalues --- 0.07953 0.08372 0.09140 0.11905 0.12779 Eigenvalues --- 0.14198 0.15712 0.15852 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16709 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23144 0.23225 0.23709 0.23970 Eigenvalues --- 0.24068 0.24279 0.24651 0.24943 0.24976 Eigenvalues --- 0.25371 0.25843 0.25876 0.26214 0.26879 Eigenvalues --- 0.28704 0.29807 0.33059 0.34147 0.34780 Eigenvalues --- 0.34889 0.35413 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36123 0.36354 Eigenvalues --- 0.36459 0.36571 0.37061 0.38193 0.40932 Eigenvalues --- 0.41223 0.41506 0.42165 0.42865 0.43001 Eigenvalues --- 0.43788 0.44894 0.45595 0.46276 0.46364 Eigenvalues --- 0.46689 0.47328 0.47526 0.47794 0.50012 Eigenvalues --- 0.50318 0.52339 0.52548 0.52626 0.53293 Eigenvalues --- 0.53833 0.55017 0.55072 0.57072 0.57864 Eigenvalues --- 0.60973 0.67205 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.87256434D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.70669122D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00001 0.00001 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 -0.00000 0.00000 -0.00007 -0.00007 0.06401 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00001 0.00001 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.719899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233550 5.343869 7.762157 2 9 0 -0.194151 7.364196 1.411662 3 9 0 2.990883 10.101070 4.849359 4 8 0 2.755050 5.899291 5.089555 5 1 0 1.811870 5.708081 5.018064 6 7 0 4.878223 6.224151 1.533830 7 7 0 4.822147 8.232182 2.564836 8 7 0 4.703251 7.230548 3.464204 9 7 0 1.900225 7.716738 8.766761 10 7 0 -0.130827 9.169714 15.926174 11 6 0 4.928100 7.576323 1.427606 12 6 0 4.727051 6.045467 2.830636 13 6 0 4.437072 7.514204 4.849665 14 6 0 2.941348 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145943 16 6 0 1.276685 7.346055 3.235629 17 6 0 0.554562 8.056622 2.294465 18 6 0 0.537541 9.448258 2.270522 19 6 0 1.343634 10.155472 3.146269 20 6 0 2.095162 9.442858 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230711 7.104948 7.620887 23 6 0 1.795491 5.502637 9.373626 24 6 0 1.660194 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083581 6.438355 12.146917 27 6 0 0.720935 6.909008 13.395059 28 6 0 0.549525 8.281514 13.593651 29 6 0 0.744470 9.176059 12.536872 30 6 0 1.106540 8.695397 11.293642 31 6 0 0.174135 8.771632 14.881315 32 1 0 5.052628 8.090704 0.489245 33 1 0 4.634930 5.108488 3.351425 34 1 0 1.258521 6.267425 3.203586 35 1 0 -0.148538 9.934260 1.583078 36 1 0 2.594663 8.895070 6.619307 37 1 0 1.646908 4.628550 9.985837 38 1 0 1.216531 5.374957 12.012039 39 1 0 0.571403 6.221780 14.214414 40 1 0 0.611116 10.235985 12.695454 41 1 0 1.258884 9.376381 10.469797 42 1 0 4.715254 8.544915 5.033073 43 1 0 5.022923 6.850473 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092549 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800091 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200347 5.439235 4.154103 4.669982 7 N 6.485009 5.219813 3.473516 4.011169 4.631542 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598238 7.655598 4.713874 4.189951 4.253850 10 N 9.320866 14.626516 11.545922 11.681450 11.607921 11 C 7.236780 5.126666 4.672852 4.576510 5.108092 12 C 5.570430 5.288739 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963669 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517677 16 C 5.041210 2.343191 3.623907 2.777721 2.479205 17 C 6.330379 1.348839 4.079573 4.160379 3.809785 18 C 7.062613 2.369879 3.618764 5.045737 4.812673 19 C 6.726804 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694597 22 C 1.766738 6.670955 4.151623 2.852400 2.983513 23 C 1.677479 8.415281 6.560758 4.408102 4.360436 24 C 2.557224 8.556796 6.030003 4.879617 4.868848 25 C 3.983334 9.784011 7.036721 6.335833 6.300104 26 C 4.663309 10.850599 8.384965 7.272604 7.203072 27 C 6.038812 12.026903 9.400581 8.610375 8.532668 28 C 6.743294 12.239092 9.259247 9.102691 9.041944 29 C 6.300869 11.310798 8.062250 8.381061 8.348574 30 C 4.997427 10.055717 6.859698 7.001893 6.986017 31 C 8.165363 13.547991 10.504361 10.525685 10.457114 32 H 8.269677 5.376556 5.225223 5.589634 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752284 2.554243 4.517353 2.435570 1.977724 35 H 8.057733 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102509 2.178105 3.367574 3.651525 37 H 2.408440 9.186389 7.624838 5.178450 5.086391 38 H 4.369988 10.877275 8.762902 7.110750 7.027168 39 H 6.720497 12.876399 10.421470 9.388044 9.293842 40 H 7.134599 11.671315 8.200165 9.014049 8.993667 41 H 4.954033 9.392018 5.925733 6.578425 6.594210 42 H 4.883999 6.213773 2.329983 3.293162 4.059247 43 H 3.905057 6.636988 3.885334 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258239 3.349730 2.454885 3.765981 11.340363 15 C 4.259160 3.189819 2.854649 4.635997 12.033272 16 C 4.138341 3.715573 3.436124 5.578497 12.897936 17 C 4.757159 4.279743 4.388885 6.619437 13.694241 18 C 5.457023 4.463553 4.867880 6.859751 13.674835 19 C 5.527075 4.017108 4.465791 6.152004 12.902393 20 C 4.936583 3.326945 3.467592 5.038947 12.099143 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792224 4.838103 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273101 10.440832 9.440290 3.704946 4.818495 27 C 12.587328 11.656092 10.704397 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586976 29 C 12.118936 10.814798 10.088125 4.204655 3.500507 30 C 10.751120 9.498019 8.739692 2.823622 4.818340 31 C 14.379619 13.175381 12.378944 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986502 4.119187 3.586320 5.784566 13.123178 35 H 6.247853 5.344962 5.864176 7.792313 14.363469 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329748 7.685709 38 H 11.132025 10.507800 9.416258 4.059952 5.615693 39 H 13.392009 12.562771 11.561003 5.803240 3.480454 40 H 12.604954 11.152463 10.535378 4.841801 3.482092 41 H 10.143356 8.746110 8.096085 2.462938 5.634364 42 H 4.202047 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592251 2.540331 1.555710 0.000000 16 C 4.081029 3.709525 3.552666 2.554511 1.394133 17 C 4.484414 4.662820 4.679440 3.816288 2.384573 18 C 4.846819 5.426298 5.059534 4.341405 2.786072 19 C 4.738586 5.332848 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424345 22 C 6.771619 5.504609 3.565837 2.556293 3.607200 23 C 8.789348 7.190232 5.611646 4.708012 5.824300 24 C 8.969823 7.610228 5.670961 4.773294 5.745908 25 C 10.326080 9.035678 6.991302 6.140951 7.020055 26 C 11.444602 10.011110 8.102668 7.267932 8.220951 27 C 12.702971 11.331448 9.338078 8.525688 9.415419 28 C 12.949202 11.759852 9.599951 8.809921 9.569897 29 C 11.978218 10.948634 8.688511 7.912542 8.566404 30 C 10.639328 9.578763 7.349320 6.542416 7.238852 31 C 14.318911 13.167379 10.972135 10.203257 10.922686 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281720 3.495577 3.790412 2.785512 2.174627 35 H 5.599669 6.360069 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917817 6.518610 5.651500 6.784372 38 H 11.430309 9.852487 8.139279 7.309613 8.353217 39 H 13.576378 12.119856 10.213338 9.408434 10.341681 40 H 12.356154 11.481115 9.143436 8.407705 8.940533 41 H 9.922931 9.026624 6.719707 5.935908 6.509155 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549311 4.676676 4.973443 4.271089 2.989936 22 C 4.494306 5.664445 6.081474 5.487696 4.281426 23 C 6.429803 7.627403 8.222192 7.786721 6.640629 24 C 6.543782 7.632527 7.996962 7.391713 6.289231 25 C 7.848472 8.849785 9.096218 8.427979 7.404180 26 C 8.959479 9.998474 10.339287 9.741471 8.707812 27 C 10.184002 11.160999 11.412131 10.768704 9.792233 28 C 10.425568 11.301425 11.383087 10.643783 9.750541 29 C 9.494487 10.305150 10.272042 9.460533 8.610953 30 C 8.171980 9.038690 9.072335 8.280564 7.362018 31 C 11.784307 12.612881 12.634159 11.874091 11.033884 32 H 4.728094 4.846914 5.040031 5.007961 4.812416 33 H 4.037069 5.143740 6.065521 6.028827 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842488 3.900728 2.686901 37 H 7.286097 8.491296 9.164407 8.798780 7.666208 38 H 8.995234 10.102514 10.580641 10.073300 8.995881 39 H 11.058713 12.060353 12.372059 11.771751 10.783464 40 H 9.913776 10.627013 10.454909 9.577578 8.820742 41 H 7.513702 8.311070 8.231258 7.365340 6.487568 42 H 4.061013 5.004974 5.089303 4.185898 2.943458 43 H 4.396156 5.619748 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455531 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939754 11.272961 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240403 6.583530 7.951007 35 H 6.010246 7.079617 9.171215 8.915215 9.955925 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936769 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869769 7.065004 43 H 2.813103 3.526464 5.232357 5.432894 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425173 13.664553 13.857842 12.840699 11.518345 33 H 9.578168 10.928670 11.474398 10.772801 9.401822 34 H 8.946675 10.225789 10.607199 9.789516 8.447908 35 H 11.195275 12.224199 12.143835 11.016258 9.869401 36 H 6.234845 7.305212 7.293868 6.206428 4.909561 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260352 9.410292 9.523978 8.513076 7.227738 43 H 7.753004 9.007035 9.373242 8.572305 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992343 5.008717 3.572832 0.000000 35 H 13.352862 5.625593 7.021160 4.248710 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828264 37 H 6.580266 10.666335 7.292053 6.988253 10.098542 38 H 4.566917 12.444505 9.314650 8.853650 11.463590 39 H 2.665394 14.558658 11.651446 11.032341 13.185275 40 H 2.667071 13.165136 11.392681 10.308450 11.142397 41 H 4.583000 10.754389 8.960123 7.903380 9.014757 42 H 10.847167 4.578920 3.826672 4.525813 6.122844 43 H 10.749339 5.144598 2.779298 4.438687 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585743 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313337 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425892 10.337576 8.855267 43 H 3.371978 6.051344 7.701096 9.821708 9.108200 41 42 43 41 H 0.000000 42 H 6.495829 0.000000 43 H 6.739887 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355835 0.0584248 0.0556257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759449345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407533046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000063 -0.000035 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1757 1273. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001059 -0.000000266 -0.000000604 2 9 -0.000001809 0.000002741 0.000000685 3 9 0.000000866 0.000000001 0.000000330 4 8 -0.000001580 0.000000110 -0.000000564 5 1 -0.000001702 0.000000665 -0.000000360 6 7 -0.000002489 -0.000000397 -0.000001082 7 7 -0.000000929 -0.000000533 -0.000000660 8 7 -0.000001257 -0.000000667 -0.000000786 9 7 0.000000619 -0.000000287 0.000000174 10 7 0.000003685 -0.000000757 0.000001091 11 6 -0.000001665 -0.000000383 -0.000000815 12 6 -0.000002159 -0.000000620 -0.000001255 13 6 -0.000000623 -0.000000859 -0.000000764 14 6 -0.000000688 -0.000000159 -0.000000315 15 6 -0.000000629 0.000000852 0.000000069 16 6 -0.000001283 0.000001375 0.000000231 17 6 -0.000001104 0.000002015 0.000000610 18 6 -0.000000281 0.000002140 0.000000929 19 6 0.000000431 0.000001290 0.000000885 20 6 0.000000236 0.000000732 0.000000465 21 6 0.000000006 -0.000000141 0.000000014 22 6 -0.000000074 -0.000000184 -0.000000220 23 6 -0.000000555 -0.000000361 -0.000000291 24 6 0.000000446 -0.000000354 -0.000000098 25 6 0.000001113 -0.000000497 0.000000228 26 6 0.000000898 -0.000000580 0.000000087 27 6 0.000001589 -0.000000682 0.000000256 28 6 0.000002430 -0.000000579 0.000000682 29 6 0.000002650 -0.000000508 0.000000798 30 6 0.000001976 -0.000000363 0.000000617 31 6 0.000003167 -0.000000708 0.000000825 32 1 -0.000001650 -0.000000211 -0.000000751 33 1 -0.000002563 -0.000000638 -0.000001350 34 1 -0.000001911 0.000001423 -0.000000052 35 1 -0.000000196 0.000002657 0.000001253 36 1 0.000000714 -0.000000203 0.000000169 37 1 -0.000000845 -0.000000416 -0.000000541 38 1 0.000000234 -0.000000637 -0.000000236 39 1 0.000001409 -0.000000770 0.000000162 40 1 0.000003344 -0.000000445 0.000001096 41 1 0.000002148 -0.000000306 0.000000690 42 1 -0.000000011 -0.000001103 -0.000000546 43 1 -0.000000901 -0.000001388 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001151 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 0.000000025 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 50 145 DE= 3.05D-11 DEPred=-9.72D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00115 0.00353 0.00533 0.00620 0.00969 Eigenvalues --- 0.01182 0.01326 0.01494 0.01635 0.01710 Eigenvalues --- 0.01852 0.01897 0.01954 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02229 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02483 0.02507 0.02512 Eigenvalues --- 0.02735 0.03748 0.04665 0.05257 0.05512 Eigenvalues --- 0.05627 0.06444 0.06546 0.07200 0.07434 Eigenvalues --- 0.07952 0.08371 0.09141 0.11896 0.12779 Eigenvalues --- 0.14187 0.15712 0.15839 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22096 Eigenvalues --- 0.23013 0.23138 0.23220 0.23708 0.23970 Eigenvalues --- 0.24053 0.24271 0.24650 0.24939 0.24975 Eigenvalues --- 0.25370 0.25841 0.25871 0.26215 0.26877 Eigenvalues --- 0.28699 0.29802 0.33061 0.34142 0.34779 Eigenvalues --- 0.34887 0.35401 0.35519 0.35788 0.35871 Eigenvalues --- 0.35899 0.35941 0.35949 0.36121 0.36354 Eigenvalues --- 0.36458 0.36571 0.37049 0.38153 0.40933 Eigenvalues --- 0.41217 0.41494 0.42094 0.42864 0.43001 Eigenvalues --- 0.43779 0.44893 0.45581 0.46273 0.46347 Eigenvalues --- 0.46686 0.47320 0.47523 0.47791 0.50013 Eigenvalues --- 0.50320 0.52318 0.52495 0.52626 0.53293 Eigenvalues --- 0.53807 0.54973 0.55042 0.57070 0.57848 Eigenvalues --- 0.60971 0.67156 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.40071659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15041977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85622 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00001 -0.00001 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00001 0.00001 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00006 0.00006 -3.08791 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06401 0.00000 0.00000 0.00007 0.00007 0.06408 D82 -3.07651 0.00000 0.00000 0.00006 0.00006 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00001 -0.00001 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.171360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343869 7.762153 2 9 0 -0.194133 7.364226 1.411636 3 9 0 2.990893 10.101070 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811844 5.708091 5.018055 6 7 0 4.878219 6.224135 1.533840 7 7 0 4.822157 8.232166 2.564845 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766760 10 7 0 -0.130804 9.169707 15.926185 11 6 0 4.928110 7.576307 1.427617 12 6 0 4.727039 6.045452 2.830644 13 6 0 4.437063 7.514191 4.849672 14 6 0 2.941334 7.292353 5.172518 15 6 0 2.057298 8.057105 4.145938 16 6 0 1.276687 7.346071 3.235616 17 6 0 0.554578 8.056645 2.294446 18 6 0 0.537569 9.448281 2.270505 19 6 0 1.343661 10.155487 3.146259 20 6 0 2.095174 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230693 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083653 6.438359 12.146936 27 6 0 0.721013 6.909011 13.395081 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744404 9.176051 12.536861 30 6 0 1.106469 8.695390 11.293629 31 6 0 0.174152 8.771627 14.881324 32 1 0 5.052648 8.090686 0.489256 33 1 0 4.634906 5.108474 3.351432 34 1 0 1.258515 6.267441 3.203572 35 1 0 -0.148498 9.934290 1.583053 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216661 5.374967 12.012071 39 1 0 0.571541 6.221787 14.214450 40 1 0 0.610997 10.235972 12.695431 41 1 0 1.258756 9.376370 10.469769 42 1 0 4.715252 8.544900 5.033082 43 1 0 5.022904 6.850456 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200337 5.439241 4.154101 4.669980 7 N 6.485005 5.219807 3.473523 4.011169 4.631542 8 N 5.303896 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655613 4.713873 4.189950 4.253853 10 N 9.320865 14.626548 11.545924 11.681450 11.607927 11 C 7.236775 5.126657 4.672858 4.576510 5.108091 12 C 5.570422 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330389 1.348839 4.079573 4.160379 3.809787 18 C 7.062624 2.369879 3.618764 5.045737 4.812674 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415301 6.560756 4.408101 4.360442 24 C 2.557224 8.556816 6.030002 4.879616 4.868854 25 C 3.983333 9.784035 7.036721 6.335832 6.300109 26 C 4.663308 10.850651 8.384961 7.272604 7.203090 27 C 6.038811 12.026956 9.400577 8.610376 8.532683 28 C 6.743293 12.239121 9.259248 9.102690 9.041950 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859703 7.001891 6.986010 31 C 8.165362 13.548022 10.504363 10.525684 10.457120 32 H 8.269673 5.376546 5.225231 5.589633 6.057194 33 H 5.027574 5.671935 5.465583 2.679627 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977725 35 H 8.057746 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186410 7.624837 5.178451 5.086398 38 H 4.369987 10.877349 8.762894 7.110750 7.027195 39 H 6.720496 12.876469 10.421464 9.388045 9.293864 40 H 7.134598 11.671297 8.200173 9.014047 8.993655 41 H 4.954032 9.391985 5.925743 6.578422 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905046 6.636985 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521157 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854649 4.636003 12.033283 16 C 4.138336 3.715570 3.436120 5.578507 12.897954 17 C 4.757152 4.279738 4.388881 6.619451 13.694267 18 C 5.457017 4.463549 4.867876 6.859765 13.674865 19 C 5.527073 4.017106 4.465789 6.152014 12.902415 20 C 4.936584 3.326947 3.467593 5.038953 12.099156 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838100 1.340349 8.877945 23 C 8.454946 7.935403 6.808958 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273085 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656077 10.704378 4.843995 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047420 34 H 3.986495 4.119182 3.586316 5.784575 13.123195 35 H 6.247844 5.344956 5.864170 7.792330 14.363507 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132000 10.507772 9.416225 4.059949 5.615693 39 H 13.391989 12.562749 11.560976 5.803239 3.480454 40 H 12.604965 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746134 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614225 11.875182 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709520 3.552664 2.554511 1.394133 17 C 4.484407 4.662814 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279821 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789343 7.190223 5.611638 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326077 9.035671 6.991294 6.140951 7.020063 26 C 11.444588 10.011091 8.102644 7.267930 8.220967 27 C 12.702959 11.331430 9.338055 8.525686 9.415436 28 C 12.949200 11.759844 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349331 6.542419 7.238851 31 C 14.318909 13.167372 10.972127 10.203257 10.922696 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495570 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784380 38 H 11.430286 9.852457 8.139240 7.309607 8.353238 39 H 13.576359 12.119830 10.213307 9.408431 10.341702 40 H 12.356169 11.481126 9.143456 8.407709 8.940530 41 H 9.922949 9.026640 6.719735 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973448 4.271092 2.989937 22 C 4.494313 5.664454 6.081484 5.487704 4.281430 23 C 6.429815 7.627419 8.222209 7.786733 6.640635 24 C 6.543794 7.632544 7.996980 7.391726 6.289238 25 C 7.848487 8.849805 9.096240 8.427995 7.404189 26 C 8.959511 9.998517 10.339330 9.741501 8.707827 27 C 10.184033 11.161042 11.412175 10.768735 9.792249 28 C 10.425584 11.301449 11.383114 10.643804 9.750552 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784324 12.612906 12.634187 11.874113 11.033896 32 H 4.728090 4.846908 5.040025 5.007959 4.812419 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842492 3.900731 2.686903 37 H 7.286110 8.491314 9.164425 8.798793 7.666215 38 H 8.995278 10.102573 10.580698 10.073338 8.995900 39 H 11.058754 12.060410 12.372116 11.771789 10.783483 40 H 9.913766 10.627000 10.454900 9.577576 8.820742 41 H 7.513681 8.311044 8.231235 7.365327 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669673 7.266762 8.715775 34 H 3.878637 4.599914 6.240416 6.583542 7.951021 35 H 6.010252 7.079628 9.171235 8.915237 9.955952 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051510 5.869761 7.064996 43 H 2.813101 3.526456 5.232343 5.432880 6.754615 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664544 13.857842 12.840708 11.518354 33 H 9.578146 10.928649 11.474388 10.772803 9.401825 34 H 8.946707 10.225820 10.607215 9.789515 8.447904 35 H 11.195328 12.224253 12.143868 11.016265 9.869402 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250207 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260324 9.410266 9.523971 8.513089 7.227753 43 H 7.752965 9.006999 9.373228 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992359 5.008711 3.572825 0.000000 35 H 13.352898 5.625583 7.021154 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828269 37 H 6.580261 10.666331 7.292043 6.988267 10.098563 38 H 4.566918 12.444485 9.314616 8.853696 11.463660 39 H 2.665394 14.558643 11.651419 11.032382 13.185345 40 H 2.667071 13.165152 11.392689 10.308438 11.142387 41 H 4.583000 10.754406 8.960136 7.903358 9.014730 42 H 10.847159 4.578919 3.826672 4.525810 6.122839 43 H 10.749324 5.144598 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425847 10.337539 8.855293 43 H 3.371978 6.051331 7.701036 9.821658 9.108224 41 42 43 41 H 0.000000 42 H 6.495866 0.000000 43 H 6.739924 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757663213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405746875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. 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 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 97. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001115 -0.000000238 -0.000000511 2 9 -0.000001807 0.000002713 0.000000654 3 9 0.000000910 0.000000001 0.000000365 4 8 -0.000001571 0.000000058 -0.000000590 5 1 -0.000001705 0.000000656 -0.000000330 6 7 -0.000002465 -0.000000335 -0.000001179 7 7 -0.000000922 -0.000000595 -0.000000659 8 7 -0.000001287 -0.000000730 -0.000000890 9 7 0.000000655 -0.000000289 0.000000073 10 7 0.000003695 -0.000000758 0.000001064 11 6 -0.000001674 -0.000000347 -0.000000861 12 6 -0.000002142 -0.000000559 -0.000001095 13 6 -0.000000705 -0.000000897 -0.000000688 14 6 -0.000000710 0.000000019 -0.000000314 15 6 -0.000000517 0.000000626 0.000000194 16 6 -0.000001249 0.000001424 0.000000207 17 6 -0.000001135 0.000002085 0.000000586 18 6 -0.000000299 0.000002046 0.000000942 19 6 0.000000381 0.000001466 0.000000838 20 6 0.000000226 0.000000695 0.000000442 21 6 0.000000012 -0.000000168 -0.000000110 22 6 -0.000000078 -0.000000214 -0.000000086 23 6 -0.000000474 -0.000000359 -0.000000439 24 6 0.000000403 -0.000000382 0.000000011 25 6 0.000001106 -0.000000439 0.000000197 26 6 0.000000901 -0.000000600 0.000000030 27 6 0.000001543 -0.000000671 0.000000292 28 6 0.000002457 -0.000000633 0.000000648 29 6 0.000002681 -0.000000459 0.000000807 30 6 0.000002017 -0.000000428 0.000000563 31 6 0.000003122 -0.000000686 0.000000920 32 1 -0.000001653 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000645 -0.000001333 34 1 -0.000001926 0.000001426 -0.000000027 35 1 -0.000000213 0.000002650 0.000001265 36 1 0.000000690 -0.000000187 0.000000182 37 1 -0.000000845 -0.000000417 -0.000000551 38 1 0.000000207 -0.000000640 -0.000000236 39 1 0.000001390 -0.000000776 0.000000157 40 1 0.000003359 -0.000000433 0.000001103 41 1 0.000002167 -0.000000298 0.000000707 42 1 0.000000014 -0.000001087 -0.000000551 43 1 -0.000000866 -0.000001379 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 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 50 146 DE= -3.64D-12 DEPred=-1.17D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00099 0.00349 0.00536 0.00621 0.00972 Eigenvalues --- 0.01181 0.01327 0.01487 0.01631 0.01704 Eigenvalues --- 0.01851 0.01903 0.01954 0.02063 0.02119 Eigenvalues --- 0.02146 0.02160 0.02180 0.02193 0.02216 Eigenvalues --- 0.02230 0.02254 0.02256 0.02261 0.02300 Eigenvalues --- 0.02306 0.02457 0.02484 0.02507 0.02510 Eigenvalues --- 0.02735 0.03749 0.04666 0.05287 0.05522 Eigenvalues --- 0.05683 0.06443 0.06549 0.07239 0.07440 Eigenvalues --- 0.07954 0.08372 0.09140 0.11908 0.12779 Eigenvalues --- 0.14200 0.15712 0.15855 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16709 0.20088 0.21415 0.22098 Eigenvalues --- 0.23013 0.23146 0.23227 0.23709 0.23970 Eigenvalues --- 0.24072 0.24282 0.24651 0.24945 0.24976 Eigenvalues --- 0.25372 0.25844 0.25878 0.26214 0.26880 Eigenvalues --- 0.28705 0.29809 0.33059 0.34148 0.34780 Eigenvalues --- 0.34889 0.35416 0.35519 0.35790 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36124 0.36355 Eigenvalues --- 0.36459 0.36571 0.37064 0.38205 0.40932 Eigenvalues --- 0.41224 0.41509 0.42184 0.42865 0.43001 Eigenvalues --- 0.43791 0.44895 0.45598 0.46276 0.46369 Eigenvalues --- 0.46689 0.47331 0.47527 0.47795 0.50012 Eigenvalues --- 0.50318 0.52343 0.52563 0.52627 0.53293 Eigenvalues --- 0.53839 0.55021 0.55090 0.57073 0.57869 Eigenvalues --- 0.60973 0.67221 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.39559649D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91773325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00001 0.00001 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08797 D80 0.05475 -0.00000 0.00000 -0.00006 -0.00006 0.05469 D81 0.06408 -0.00000 0.00000 -0.00006 -0.00006 0.06402 D82 -3.07645 -0.00000 0.00000 -0.00006 -0.00006 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00001 -0.00001 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.004925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233549 5.343869 7.762157 2 9 0 -0.194150 7.364197 1.411661 3 9 0 2.990884 10.101070 4.849359 4 8 0 2.755049 5.899291 5.089554 5 1 0 1.811869 5.708082 5.018064 6 7 0 4.878223 6.224150 1.533831 7 7 0 4.822147 8.232181 2.564836 8 7 0 4.703251 7.230547 3.464205 9 7 0 1.900225 7.716738 8.766761 10 7 0 -0.130827 9.169714 15.926174 11 6 0 4.928100 7.576323 1.427607 12 6 0 4.727050 6.045467 2.830636 13 6 0 4.437072 7.514203 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057096 4.145943 16 6 0 1.276685 7.346056 3.235628 17 6 0 0.554562 8.056623 2.294464 18 6 0 0.537541 9.448259 2.270522 19 6 0 1.343635 10.155472 3.146268 20 6 0 2.095162 9.442858 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230710 7.104948 7.620887 23 6 0 1.795490 5.502637 9.373626 24 6 0 1.660194 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083584 6.438355 12.146918 27 6 0 0.720938 6.909008 13.395060 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744467 9.176059 12.536872 30 6 0 1.106538 8.695397 11.293642 31 6 0 0.174136 8.771632 14.881315 32 1 0 5.052629 8.090703 0.489245 33 1 0 4.634929 5.108488 3.351425 34 1 0 1.258521 6.267426 3.203586 35 1 0 -0.148537 9.934261 1.583077 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646907 4.628550 9.985837 38 1 0 1.216536 5.374957 12.012041 39 1 0 0.571408 6.221780 14.214415 40 1 0 0.611112 10.235984 12.695453 41 1 0 1.258880 9.376380 10.469796 42 1 0 4.715254 8.544914 5.033073 43 1 0 5.022922 6.850473 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092549 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800091 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200347 5.439236 4.154103 4.669982 7 N 6.485008 5.219813 3.473516 4.011169 4.631542 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598238 7.655598 4.713874 4.189951 4.253850 10 N 9.320866 14.626517 11.545923 11.681450 11.607921 11 C 7.236780 5.126666 4.672852 4.576510 5.108092 12 C 5.570430 5.288739 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963669 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517678 16 C 5.041210 2.343191 3.623907 2.777721 2.479205 17 C 6.330379 1.348839 4.079573 4.160380 3.809785 18 C 7.062614 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816578 2.843696 2.389700 2.694597 22 C 1.766738 6.670956 4.151623 2.852400 2.983513 23 C 1.677479 8.415282 6.560757 4.408102 4.360436 24 C 2.557224 8.556796 6.030003 4.879617 4.868848 25 C 3.983334 9.784012 7.036721 6.335833 6.300104 26 C 4.663309 10.850601 8.384965 7.272604 7.203073 27 C 6.038812 12.026905 9.400580 8.610375 8.532668 28 C 6.743294 12.239093 9.259247 9.102691 9.041945 29 C 6.300869 11.310798 8.062250 8.381061 8.348574 30 C 4.997427 10.055716 6.859698 7.001893 6.986016 31 C 8.165363 13.547992 10.504361 10.525685 10.457114 32 H 8.269677 5.376556 5.225224 5.589634 6.057195 33 H 5.027582 5.671941 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057733 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102509 2.178105 3.367574 3.651525 37 H 2.408440 9.186390 7.624838 5.178450 5.086391 38 H 4.369988 10.877277 8.762902 7.110750 7.027169 39 H 6.720497 12.876402 10.421469 9.388044 9.293843 40 H 7.134599 11.671314 8.200165 9.014049 8.993666 41 H 4.954033 9.392017 5.925734 6.578425 6.594209 42 H 4.883999 6.213772 2.329983 3.293162 4.059247 43 H 3.905057 6.636988 3.885334 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258239 3.349730 2.454885 3.765981 11.340363 15 C 4.259160 3.189819 2.854649 4.635998 12.033273 16 C 4.138341 3.715573 3.436124 5.578497 12.897936 17 C 4.757159 4.279743 4.388885 6.619438 13.694242 18 C 5.457023 4.463554 4.867880 6.859751 13.674836 19 C 5.527075 4.017108 4.465791 6.152004 12.902393 20 C 4.936583 3.326945 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273100 10.440831 9.440290 3.704946 4.818495 27 C 12.587328 11.656091 10.704396 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586976 29 C 12.118936 10.814799 10.088125 4.204655 3.500507 30 C 10.751120 9.498019 8.739692 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986502 4.119187 3.586320 5.784566 13.123179 35 H 6.247853 5.344962 5.864175 7.792313 14.363470 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188240 8.839658 7.657892 3.329748 7.685709 38 H 11.132024 10.507799 9.416257 4.059952 5.615693 39 H 13.392008 12.562770 11.561002 5.803240 3.480454 40 H 12.604954 11.152464 10.535379 4.841801 3.482092 41 H 10.143356 8.746111 8.096086 2.462938 5.634364 42 H 4.202047 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592251 2.540331 1.555710 0.000000 16 C 4.081029 3.709525 3.552666 2.554511 1.394133 17 C 4.484414 4.662820 4.679440 3.816288 2.384573 18 C 4.846819 5.426298 5.059534 4.341405 2.786072 19 C 4.738586 5.332848 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607200 23 C 8.789348 7.190231 5.611646 4.708012 5.824301 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020055 26 C 11.444601 10.011109 8.102667 7.267932 8.220951 27 C 12.702971 11.331447 9.338077 8.525688 9.415420 28 C 12.949202 11.759851 9.599951 8.809921 9.569897 29 C 11.978218 10.948634 8.688511 7.912542 8.566404 30 C 10.639329 9.578763 7.349320 6.542416 7.238852 31 C 14.318911 13.167379 10.972134 10.203257 10.922686 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281720 3.495577 3.790412 2.785512 2.174627 35 H 5.599669 6.360069 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651500 6.784373 38 H 11.430309 9.852486 8.139277 7.309613 8.353217 39 H 13.576377 12.119855 10.213337 9.408434 10.341682 40 H 12.356154 11.481115 9.143437 8.407705 8.940533 41 H 9.922931 9.026625 6.719707 5.935909 6.509155 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786651 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549311 4.676677 4.973443 4.271089 2.989936 22 C 4.494306 5.664445 6.081475 5.487697 4.281426 23 C 6.429803 7.627404 8.222193 7.786722 6.640629 24 C 6.543782 7.632527 7.996963 7.391713 6.289232 25 C 7.848473 8.849785 9.096219 8.427979 7.404180 26 C 8.959480 9.998475 10.339288 9.741472 8.707813 27 C 10.184003 11.161001 11.412133 10.768705 9.792233 28 C 10.425568 11.301426 11.383088 10.643784 9.750542 29 C 9.494487 10.305150 10.272042 9.460533 8.610953 30 C 8.171980 9.038690 9.072334 8.280564 7.362018 31 C 11.784307 12.612882 12.634160 11.874092 11.033884 32 H 4.728094 4.846914 5.040031 5.007961 4.812417 33 H 4.037069 5.143740 6.065521 6.028827 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842488 3.900728 2.686901 37 H 7.286098 8.491297 9.164408 8.798781 7.666209 38 H 8.995235 10.102516 10.580643 10.073301 8.995882 39 H 11.058715 12.060356 12.372061 11.771752 10.783464 40 H 9.913776 10.627012 10.454909 9.577578 8.820742 41 H 7.513702 8.311069 8.231257 7.365339 6.487568 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396156 5.619748 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092593 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939754 11.272961 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878634 4.599907 6.240404 6.583531 7.951008 35 H 6.010246 7.079617 9.171215 8.915216 9.955926 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869769 7.065004 43 H 2.813103 3.526463 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840699 11.518345 33 H 9.578167 10.928669 11.474398 10.772801 9.401823 34 H 8.946676 10.225790 10.607199 9.789516 8.447908 35 H 11.195276 12.224201 12.143836 11.016258 9.869400 36 H 6.234845 7.305212 7.293868 6.206428 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305996 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260351 9.410291 9.523978 8.513077 7.227738 43 H 7.753002 9.007033 9.373242 8.572305 7.246842 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992343 5.008717 3.572832 0.000000 35 H 13.352863 5.625593 7.021160 4.248710 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828264 37 H 6.580266 10.666335 7.292053 6.988254 10.098543 38 H 4.566917 12.444505 9.314648 8.853651 11.463593 39 H 2.665394 14.558658 11.651445 11.032342 13.185278 40 H 2.667071 13.165136 11.392681 10.308450 11.142397 41 H 4.583000 10.754389 8.960124 7.903379 9.014756 42 H 10.847166 4.578919 3.826672 4.525813 6.122844 43 H 10.749338 5.144598 2.779298 4.438687 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201782 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530856 6.313336 4.946026 4.292162 0.000000 41 H 4.103930 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425891 10.337575 8.855268 43 H 3.371978 6.051343 7.701094 9.821706 9.108201 41 42 43 41 H 0.000000 42 H 6.495830 0.000000 43 H 6.739889 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355835 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759351731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407435434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000060 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2280 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3370 2669. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001061 -0.000000269 -0.000000600 2 9 -0.000001808 0.000002741 0.000000686 3 9 0.000000870 0.000000005 0.000000333 4 8 -0.000001583 0.000000108 -0.000000565 5 1 -0.000001700 0.000000665 -0.000000360 6 7 -0.000002498 -0.000000398 -0.000001081 7 7 -0.000000923 -0.000000535 -0.000000661 8 7 -0.000001264 -0.000000667 -0.000000785 9 7 0.000000621 -0.000000289 0.000000172 10 7 0.000003684 -0.000000756 0.000001092 11 6 -0.000001663 -0.000000379 -0.000000816 12 6 -0.000002147 -0.000000622 -0.000001257 13 6 -0.000000625 -0.000000861 -0.000000766 14 6 -0.000000686 -0.000000152 -0.000000317 15 6 -0.000000628 0.000000847 0.000000070 16 6 -0.000001282 0.000001376 0.000000232 17 6 -0.000001105 0.000002012 0.000000608 18 6 -0.000000281 0.000002141 0.000000930 19 6 0.000000433 0.000001297 0.000000885 20 6 0.000000229 0.000000727 0.000000460 21 6 0.000000004 -0.000000141 0.000000018 22 6 -0.000000074 -0.000000180 -0.000000221 23 6 -0.000000553 -0.000000360 -0.000000293 24 6 0.000000445 -0.000000355 -0.000000099 25 6 0.000001112 -0.000000498 0.000000229 26 6 0.000000899 -0.000000582 0.000000086 27 6 0.000001587 -0.000000681 0.000000258 28 6 0.000002429 -0.000000579 0.000000684 29 6 0.000002651 -0.000000507 0.000000799 30 6 0.000001976 -0.000000363 0.000000618 31 6 0.000003169 -0.000000710 0.000000821 32 1 -0.000001651 -0.000000211 -0.000000752 33 1 -0.000002562 -0.000000637 -0.000001350 34 1 -0.000001910 0.000001424 -0.000000051 35 1 -0.000000196 0.000002656 0.000001253 36 1 0.000000714 -0.000000205 0.000000168 37 1 -0.000000845 -0.000000416 -0.000000541 38 1 0.000000233 -0.000000636 -0.000000235 39 1 0.000001409 -0.000000770 0.000000161 40 1 0.000003345 -0.000000446 0.000001096 41 1 0.000002149 -0.000000306 0.000000690 42 1 -0.000000011 -0.000001104 -0.000000546 43 1 -0.000000901 -0.000001387 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001151 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 0.000000024 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 50 147 DE= -2.82D-11 DEPred=-9.00D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00116 0.00354 0.00534 0.00621 0.00970 Eigenvalues --- 0.01182 0.01326 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01899 0.01954 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02229 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02483 0.02507 0.02512 Eigenvalues --- 0.02735 0.03748 0.04665 0.05267 0.05516 Eigenvalues --- 0.05641 0.06444 0.06547 0.07210 0.07435 Eigenvalues --- 0.07953 0.08372 0.09141 0.11900 0.12779 Eigenvalues --- 0.14191 0.15712 0.15844 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23141 0.23222 0.23709 0.23970 Eigenvalues --- 0.24059 0.24275 0.24650 0.24941 0.24975 Eigenvalues --- 0.25370 0.25843 0.25873 0.26215 0.26878 Eigenvalues --- 0.28701 0.29804 0.33061 0.34144 0.34780 Eigenvalues --- 0.34888 0.35405 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35941 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37053 0.38168 0.40933 Eigenvalues --- 0.41220 0.41499 0.42118 0.42865 0.43001 Eigenvalues --- 0.43783 0.44894 0.45586 0.46274 0.46352 Eigenvalues --- 0.46687 0.47323 0.47524 0.47792 0.50013 Eigenvalues --- 0.50320 0.52327 0.52512 0.52626 0.53293 Eigenvalues --- 0.53816 0.54995 0.55046 0.57071 0.57855 Eigenvalues --- 0.60972 0.67175 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.28360597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16332261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00001 -0.00001 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08797 0.00000 0.00000 0.00006 0.00006 -3.08791 D80 0.05469 0.00000 0.00000 0.00006 0.00006 0.05475 D81 0.06402 0.00000 0.00000 0.00006 0.00006 0.06408 D82 -3.07651 0.00000 0.00000 0.00006 0.00006 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00001 0.00001 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.047685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233525 5.343869 7.762153 2 9 0 -0.194134 7.364225 1.411637 3 9 0 2.990892 10.101070 4.849365 4 8 0 2.755026 5.899292 5.089551 5 1 0 1.811845 5.708091 5.018056 6 7 0 4.878219 6.224135 1.533839 7 7 0 4.822157 8.232167 2.564845 8 7 0 4.703247 7.230533 3.464213 9 7 0 1.900214 7.716739 8.766761 10 7 0 -0.130805 9.169708 15.926185 11 6 0 4.928110 7.576307 1.427616 12 6 0 4.727039 6.045453 2.830644 13 6 0 4.437063 7.514191 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276687 7.346071 3.235616 17 6 0 0.554577 8.056644 2.294447 18 6 0 0.537569 9.448280 2.270505 19 6 0 1.343660 10.155487 3.146259 20 6 0 2.095173 9.442866 4.036695 21 6 0 2.586648 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083651 6.438359 12.146936 27 6 0 0.721011 6.909011 13.395081 28 6 0 0.549534 8.281510 13.593657 29 6 0 0.744406 9.176051 12.536861 30 6 0 1.106471 8.695390 11.293629 31 6 0 0.174152 8.771627 14.881323 32 1 0 5.052647 8.090687 0.489255 33 1 0 4.634906 5.108474 3.351432 34 1 0 1.258515 6.267441 3.203572 35 1 0 -0.148498 9.934289 1.583053 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646883 4.628551 9.985834 38 1 0 1.216658 5.374966 12.012070 39 1 0 0.571537 6.221787 14.214449 40 1 0 0.611000 10.235972 12.695431 41 1 0 1.258759 9.376371 10.469770 42 1 0 4.715252 8.544900 5.033081 43 1 0 5.022905 6.850456 5.482033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092561 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200337 5.439241 4.154101 4.669980 7 N 6.485005 5.219807 3.473523 4.011169 4.631542 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655612 4.713873 4.189950 4.253853 10 N 9.320865 14.626547 11.545924 11.681450 11.607927 11 C 7.236775 5.126657 4.672858 4.576509 5.108091 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248343 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623908 2.777721 2.479206 17 C 6.330389 1.348839 4.079573 4.160379 3.809786 18 C 7.062624 2.369879 3.618764 5.045737 4.812674 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415300 6.560756 4.408101 4.360442 24 C 2.557224 8.556815 6.030002 4.879616 4.868853 25 C 3.983333 9.784034 7.036721 6.335832 6.300109 26 C 4.663308 10.850650 8.384961 7.272604 7.203089 27 C 6.038812 12.026954 9.400578 8.610376 8.532683 28 C 6.743293 12.239120 9.259248 9.102690 9.041950 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859703 7.001891 6.986010 31 C 8.165362 13.548021 10.504363 10.525684 10.457120 32 H 8.269673 5.376546 5.225230 5.589633 6.057194 33 H 5.027574 5.671935 5.465583 2.679627 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977725 35 H 8.057745 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186409 7.624837 5.178451 5.086398 38 H 4.369987 10.877347 8.762894 7.110750 7.027195 39 H 6.720496 12.876468 10.421464 9.388045 9.293864 40 H 7.134598 11.671297 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925743 6.578423 6.594192 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671210 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636003 12.033283 16 C 4.138336 3.715570 3.436120 5.578507 12.897954 17 C 4.757152 4.279738 4.388881 6.619450 13.694267 18 C 5.457017 4.463549 4.867876 6.859765 13.674865 19 C 5.527072 4.017106 4.465789 6.152014 12.902415 20 C 4.936584 3.326947 3.467593 5.038953 12.099155 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440816 9.440270 3.704945 4.818495 27 C 12.587314 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603587 14.047421 34 H 3.986495 4.119182 3.586316 5.784575 13.123195 35 H 6.247844 5.344956 5.864170 7.792330 14.363506 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132001 10.507772 9.416226 4.059949 5.615693 39 H 13.391989 12.562749 11.560977 5.803239 3.480454 40 H 12.604964 11.152482 10.535395 4.841803 3.482092 41 H 10.143369 8.746133 8.096107 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709520 3.552664 2.554511 1.394133 17 C 4.484407 4.662814 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607205 23 C 8.789343 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610221 5.670953 4.773294 5.745915 25 C 10.326077 9.035671 6.991295 6.140951 7.020063 26 C 11.444588 10.011091 8.102644 7.267930 8.220967 27 C 12.702959 11.331430 9.338056 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639337 9.578768 7.349330 6.542419 7.238852 31 C 14.318909 13.167372 10.972128 10.203257 10.922696 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495570 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784380 38 H 11.430286 9.852457 8.139241 7.309607 8.353238 39 H 13.576360 12.119831 10.213307 9.408431 10.341702 40 H 12.356169 11.481126 9.143456 8.407709 8.940530 41 H 9.922948 9.026640 6.719734 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549315 4.676680 4.973448 4.271092 2.989937 22 C 4.494313 5.664454 6.081484 5.487703 4.281430 23 C 6.429815 7.627419 8.222209 7.786733 6.640635 24 C 6.543794 7.632543 7.996980 7.391725 6.289238 25 C 7.848487 8.849804 9.096239 8.427995 7.404189 26 C 8.959510 9.998516 10.339329 9.741500 8.707827 27 C 10.184032 11.161041 11.412174 10.768734 9.792248 28 C 10.425584 11.301449 11.383113 10.643803 9.750552 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784324 12.612906 12.634187 11.874113 11.033896 32 H 4.728090 4.846907 5.040025 5.007959 4.812418 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842492 3.900731 2.686903 37 H 7.286110 8.491313 9.164424 8.798792 7.666215 38 H 8.995277 10.102572 10.580697 10.073337 8.995900 39 H 11.058753 12.060408 12.372115 11.771788 10.783483 40 H 9.913766 10.627000 10.454900 9.577576 8.820743 41 H 7.513682 8.311045 8.231235 7.365327 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669673 7.266763 8.715776 34 H 3.878637 4.599914 6.240416 6.583542 7.951021 35 H 6.010252 7.079628 9.171235 8.915237 9.955951 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869761 7.064997 43 H 2.813101 3.526457 5.232343 5.432880 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840707 11.518354 33 H 9.578147 10.928650 11.474388 10.772803 9.401825 34 H 8.946706 10.225819 10.607214 9.789515 8.447904 35 H 11.195327 12.224252 12.143868 11.016265 9.869402 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250207 5.291687 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260325 9.410267 9.523971 8.513089 7.227753 43 H 7.752966 9.007000 9.373228 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992359 5.008710 3.572826 0.000000 35 H 13.352898 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828269 37 H 6.580261 10.666331 7.292044 6.988267 10.098563 38 H 4.566918 12.444486 9.314617 8.853695 11.463659 39 H 2.665394 14.558643 11.651419 11.032381 13.185344 40 H 2.667071 13.165151 11.392689 10.308438 11.142387 41 H 4.583000 10.754406 8.960136 7.903359 9.014731 42 H 10.847159 4.578919 3.826672 4.525810 6.122839 43 H 10.749324 5.144598 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425849 10.337540 8.855293 43 H 3.371978 6.051331 7.701037 9.821659 9.108224 41 42 43 41 H 0.000000 42 H 6.495865 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757744753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405828413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001113 -0.000000234 -0.000000514 2 9 -0.000001807 0.000002712 0.000000653 3 9 0.000000905 -0.000000005 0.000000361 4 8 -0.000001568 0.000000058 -0.000000590 5 1 -0.000001708 0.000000656 -0.000000329 6 7 -0.000002453 -0.000000334 -0.000001184 7 7 -0.000000928 -0.000000594 -0.000000657 8 7 -0.000001278 -0.000000733 -0.000000894 9 7 0.000000654 -0.000000285 0.000000073 10 7 0.000003697 -0.000000758 0.000001063 11 6 -0.000001676 -0.000000350 -0.000000861 12 6 -0.000002156 -0.000000555 -0.000001089 13 6 -0.000000705 -0.000000895 -0.000000683 14 6 -0.000000713 0.000000015 -0.000000310 15 6 -0.000000516 0.000000630 0.000000194 16 6 -0.000001250 0.000001423 0.000000205 17 6 -0.000001134 0.000002089 0.000000588 18 6 -0.000000299 0.000002044 0.000000941 19 6 0.000000379 0.000001459 0.000000838 20 6 0.000000235 0.000000703 0.000000449 21 6 0.000000015 -0.000000168 -0.000000117 22 6 -0.000000078 -0.000000219 -0.000000084 23 6 -0.000000475 -0.000000361 -0.000000440 24 6 0.000000403 -0.000000381 0.000000015 25 6 0.000001107 -0.000000436 0.000000195 26 6 0.000000901 -0.000000600 0.000000032 27 6 0.000001545 -0.000000669 0.000000292 28 6 0.000002459 -0.000000634 0.000000646 29 6 0.000002680 -0.000000460 0.000000809 30 6 0.000002016 -0.000000429 0.000000562 31 6 0.000003120 -0.000000685 0.000000922 32 1 -0.000001652 -0.000000218 -0.000000763 33 1 -0.000002580 -0.000000646 -0.000001333 34 1 -0.000001927 0.000001425 -0.000000028 35 1 -0.000000214 0.000002651 0.000001265 36 1 0.000000689 -0.000000185 0.000000183 37 1 -0.000000846 -0.000000418 -0.000000550 38 1 0.000000208 -0.000000641 -0.000000237 39 1 0.000001390 -0.000000777 0.000000158 40 1 0.000003359 -0.000000433 0.000001103 41 1 0.000002166 -0.000000297 0.000000706 42 1 0.000000014 -0.000001085 -0.000000551 43 1 -0.000000865 -0.000001379 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 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 50 148 DE= 9.09D-12 DEPred=-1.05D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00101 0.00350 0.00536 0.00621 0.00973 Eigenvalues --- 0.01181 0.01327 0.01488 0.01632 0.01705 Eigenvalues --- 0.01851 0.01904 0.01954 0.02063 0.02119 Eigenvalues --- 0.02146 0.02160 0.02180 0.02193 0.02216 Eigenvalues --- 0.02230 0.02254 0.02256 0.02261 0.02301 Eigenvalues --- 0.02307 0.02457 0.02484 0.02507 0.02510 Eigenvalues --- 0.02735 0.03749 0.04666 0.05291 0.05523 Eigenvalues --- 0.05693 0.06443 0.06549 0.07245 0.07442 Eigenvalues --- 0.07954 0.08372 0.09141 0.11911 0.12779 Eigenvalues --- 0.14202 0.15712 0.15858 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16709 0.20088 0.21415 0.22098 Eigenvalues --- 0.23013 0.23147 0.23229 0.23710 0.23970 Eigenvalues --- 0.24075 0.24284 0.24651 0.24945 0.24977 Eigenvalues --- 0.25372 0.25845 0.25879 0.26215 0.26880 Eigenvalues --- 0.28706 0.29810 0.33059 0.34149 0.34780 Eigenvalues --- 0.34889 0.35419 0.35519 0.35790 0.35872 Eigenvalues --- 0.35899 0.35942 0.35950 0.36124 0.36355 Eigenvalues --- 0.36459 0.36571 0.37066 0.38214 0.40932 Eigenvalues --- 0.41225 0.41512 0.42199 0.42866 0.43001 Eigenvalues --- 0.43794 0.44895 0.45601 0.46277 0.46373 Eigenvalues --- 0.46690 0.47333 0.47528 0.47796 0.50013 Eigenvalues --- 0.50318 0.52346 0.52574 0.52628 0.53293 Eigenvalues --- 0.53845 0.55023 0.55107 0.57074 0.57873 Eigenvalues --- 0.60974 0.67233 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.42854262D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01384603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03166 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11281 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00001 -0.00001 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00006 -0.00006 -3.08796 D80 0.05475 -0.00000 0.00000 -0.00005 -0.00005 0.05469 D81 0.06408 -0.00000 0.00000 -0.00006 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.736350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233547 5.343869 7.762157 2 9 0 -0.194150 7.364199 1.411659 3 9 0 2.990884 10.101070 4.849360 4 8 0 2.755048 5.899291 5.089554 5 1 0 1.811868 5.708082 5.018063 6 7 0 4.878223 6.224149 1.533831 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230546 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169713 15.926175 11 6 0 4.928101 7.576322 1.427608 12 6 0 4.727050 6.045466 2.830637 13 6 0 4.437071 7.514203 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346057 3.235628 17 6 0 0.554563 8.056624 2.294463 18 6 0 0.537543 9.448260 2.270521 19 6 0 1.343637 10.155473 3.146268 20 6 0 2.095163 9.442859 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230709 7.104948 7.620887 23 6 0 1.795489 5.502637 9.373626 24 6 0 1.660193 6.848034 9.749151 25 6 0 1.278863 7.323873 11.084070 26 6 0 1.083588 6.438355 12.146919 27 6 0 0.720942 6.909009 13.395061 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744464 9.176058 12.536871 30 6 0 1.106533 8.695396 11.293641 31 6 0 0.174137 8.771632 14.881315 32 1 0 5.052630 8.090702 0.489246 33 1 0 4.634927 5.108487 3.351426 34 1 0 1.258520 6.267427 3.203585 35 1 0 -0.148534 9.934263 1.583076 36 1 0 2.594662 8.895070 6.619307 37 1 0 1.646906 4.628550 9.985837 38 1 0 1.216543 5.374958 12.012042 39 1 0 0.571416 6.221781 14.214417 40 1 0 0.611105 10.235984 12.695452 41 1 0 1.258872 9.376380 10.469794 42 1 0 4.715253 8.544913 5.033074 43 1 0 5.022921 6.850472 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800092 4.446682 4.551580 0.965018 0.000000 6 N 6.823580 5.200346 5.439236 4.154103 4.669982 7 N 6.485008 5.219813 3.473517 4.011169 4.631542 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713874 4.189951 4.253850 10 N 9.320866 14.626519 11.545923 11.681450 11.607922 11 C 7.236780 5.126666 4.672852 4.576510 5.108092 12 C 5.570429 5.288739 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524342 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062614 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628342 2.370001 4.887078 4.847901 20 C 5.540750 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766738 6.670956 4.151623 2.852400 2.983513 23 C 1.677479 8.415283 6.560757 4.408102 4.360436 24 C 2.557224 8.556798 6.030003 4.879617 4.868849 25 C 3.983334 9.784013 7.036721 6.335833 6.300104 26 C 4.663309 10.850604 8.384964 7.272604 7.203074 27 C 6.038812 12.026908 9.400580 8.610376 8.532669 28 C 6.743294 12.239095 9.259247 9.102691 9.041945 29 C 6.300868 11.310798 8.062251 8.381061 8.348573 30 C 4.997427 10.055716 6.859698 7.001893 6.986016 31 C 8.165363 13.547994 10.504361 10.525685 10.457115 32 H 8.269677 5.376556 5.225224 5.589634 6.057195 33 H 5.027582 5.671941 5.465580 2.679628 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186391 7.624838 5.178450 5.086391 38 H 4.369988 10.877282 8.762902 7.110750 7.027171 39 H 6.720497 12.876406 10.421469 9.388044 9.293844 40 H 7.134599 11.671313 8.200165 9.014049 8.993665 41 H 4.954033 9.392015 5.925734 6.578425 6.594208 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636988 3.885334 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312686 13 C 3.585194 2.425741 1.439033 4.671214 12.095265 14 C 4.258239 3.349731 2.454885 3.765981 11.340363 15 C 4.259160 3.189819 2.854649 4.635998 12.033273 16 C 4.138341 3.715573 3.436124 5.578498 12.897938 17 C 4.757159 4.279743 4.388885 6.619438 13.694243 18 C 5.457023 4.463553 4.867880 6.859752 13.674838 19 C 5.527075 4.017108 4.465791 6.152004 12.902395 20 C 4.936583 3.326945 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454952 7.935407 6.808965 2.298151 7.752034 24 C 8.845136 7.970457 6.993358 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656090 10.704395 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586976 29 C 12.118936 10.814799 10.088126 4.204656 3.500507 30 C 10.751121 9.498020 8.739693 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603592 14.047429 34 H 3.986502 4.119187 3.586320 5.784567 13.123180 35 H 6.247852 5.344962 5.864175 7.792314 14.363472 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188239 8.839658 7.657892 3.329748 7.685708 38 H 11.132023 10.507797 9.416255 4.059952 5.615693 39 H 13.392007 12.562769 11.561000 5.803240 3.480454 40 H 12.604955 11.152465 10.535380 4.841801 3.482092 41 H 10.143357 8.746112 8.096087 2.462938 5.634364 42 H 4.202047 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592251 2.540331 1.555710 0.000000 16 C 4.081029 3.709525 3.552666 2.554511 1.394133 17 C 4.484413 4.662820 4.679439 3.816287 2.384573 18 C 4.846819 5.426298 5.059534 4.341405 2.786072 19 C 4.738586 5.332848 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789348 7.190231 5.611646 4.708012 5.824301 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991301 6.140951 7.020056 26 C 11.444601 10.011108 8.102666 7.267932 8.220952 27 C 12.702970 11.331446 9.338075 8.525688 9.415421 28 C 12.949202 11.759851 9.599950 8.809921 9.569897 29 C 11.978218 10.948634 8.688512 7.912542 8.566405 30 C 10.639329 9.578764 7.349321 6.542416 7.238852 31 C 14.318911 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281720 3.495576 3.790411 2.785512 2.174627 35 H 5.599668 6.360069 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903944 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651500 6.784373 38 H 11.430307 9.852484 8.139275 7.309612 8.353219 39 H 13.576376 12.119853 10.213335 9.408434 10.341683 40 H 12.356155 11.481116 9.143438 8.407705 8.940533 41 H 9.922932 9.026625 6.719709 5.935909 6.509154 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973443 4.271089 2.989936 22 C 4.494307 5.664446 6.081475 5.487697 4.281426 23 C 6.429804 7.627405 8.222194 7.786722 6.640629 24 C 6.543783 7.632528 7.996964 7.391714 6.289232 25 C 7.848474 8.849787 9.096220 8.427980 7.404181 26 C 8.959482 9.998478 10.339291 9.741474 8.707813 27 C 10.184005 11.161003 11.412135 10.768707 9.792234 28 C 10.425569 11.301427 11.383089 10.643785 9.750542 29 C 9.494487 10.305150 10.272042 9.460533 8.610953 30 C 8.171979 9.038690 9.072334 8.280564 7.362018 31 C 11.784308 12.612883 12.634161 11.874093 11.033885 32 H 4.728094 4.846914 5.040031 5.007961 4.812417 33 H 4.037068 5.143740 6.065521 6.028827 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842488 3.900728 2.686902 37 H 7.286098 8.491298 9.164409 8.798782 7.666209 38 H 8.995238 10.102520 10.580646 10.073303 8.995883 39 H 11.058717 12.060359 12.372065 11.771754 10.783465 40 H 9.913775 10.627011 10.454908 9.577578 8.820742 41 H 7.513700 8.311068 8.231255 7.365338 6.487567 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396156 5.619748 6.097612 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788777 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272961 33 H 4.633205 5.290975 6.669682 7.266771 8.715784 34 H 3.878634 4.599908 6.240404 6.583531 7.951008 35 H 6.010247 7.079618 9.171216 8.915217 9.955927 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465603 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664553 13.857842 12.840700 11.518346 33 H 9.578166 10.928668 11.474397 10.772801 9.401823 34 H 8.946678 10.225792 10.607200 9.789516 8.447908 35 H 11.195279 12.224204 12.143838 11.016258 9.869401 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260349 9.410289 9.523978 8.513078 7.227739 43 H 7.753000 9.007031 9.373241 8.572305 7.246843 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992344 5.008716 3.572831 0.000000 35 H 13.352865 5.625593 7.021160 4.248710 0.000000 36 H 8.610167 6.653290 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292052 6.988254 10.098544 38 H 4.566917 12.444504 9.314646 8.853654 11.463597 39 H 2.665394 14.558657 11.651444 11.032345 13.185281 40 H 2.667071 13.165137 11.392681 10.308449 11.142396 41 H 4.583000 10.754390 8.960124 7.903378 9.014754 42 H 10.847166 4.578919 3.826672 4.525812 6.122843 43 H 10.749337 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425888 10.337572 8.855269 43 H 3.371978 6.051342 7.701090 9.821703 9.108202 41 42 43 41 H 0.000000 42 H 6.495832 0.000000 43 H 6.739891 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355835 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759234215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407317917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000055 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001063 -0.000000269 -0.000000596 2 9 -0.000001808 0.000002740 0.000000685 3 9 0.000000874 0.000000007 0.000000337 4 8 -0.000001583 0.000000105 -0.000000566 5 1 -0.000001699 0.000000665 -0.000000359 6 7 -0.000002501 -0.000000396 -0.000001084 7 7 -0.000000921 -0.000000538 -0.000000662 8 7 -0.000001269 -0.000000669 -0.000000788 9 7 0.000000623 -0.000000290 0.000000167 10 7 0.000003684 -0.000000756 0.000001092 11 6 -0.000001663 -0.000000376 -0.000000818 12 6 -0.000002142 -0.000000620 -0.000001251 13 6 -0.000000628 -0.000000864 -0.000000764 14 6 -0.000000686 -0.000000142 -0.000000317 15 6 -0.000000624 0.000000836 0.000000076 16 6 -0.000001280 0.000001379 0.000000231 17 6 -0.000001107 0.000002014 0.000000606 18 6 -0.000000281 0.000002137 0.000000931 19 6 0.000000431 0.000001306 0.000000883 20 6 0.000000225 0.000000723 0.000000456 21 6 0.000000003 -0.000000142 0.000000015 22 6 -0.000000075 -0.000000179 -0.000000216 23 6 -0.000000549 -0.000000359 -0.000000299 24 6 0.000000442 -0.000000356 -0.000000094 25 6 0.000001111 -0.000000496 0.000000228 26 6 0.000000899 -0.000000583 0.000000084 27 6 0.000001585 -0.000000680 0.000000260 28 6 0.000002430 -0.000000580 0.000000684 29 6 0.000002652 -0.000000505 0.000000800 30 6 0.000001978 -0.000000364 0.000000616 31 6 0.000003168 -0.000000711 0.000000822 32 1 -0.000001651 -0.000000211 -0.000000752 33 1 -0.000002563 -0.000000637 -0.000001349 34 1 -0.000001911 0.000001424 -0.000000049 35 1 -0.000000197 0.000002656 0.000001253 36 1 0.000000713 -0.000000205 0.000000169 37 1 -0.000000845 -0.000000416 -0.000000541 38 1 0.000000232 -0.000000636 -0.000000235 39 1 0.000001408 -0.000000770 0.000000160 40 1 0.000003346 -0.000000446 0.000001096 41 1 0.000002150 -0.000000306 0.000000690 42 1 -0.000000010 -0.000001104 -0.000000546 43 1 -0.000000900 -0.000001386 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000023 Search for a local minimum. Step number 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 50 149 DE= -2.73D-12 DEPred=-7.74D-12 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.07672831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 -0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03166 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11281 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00001 0.00001 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08791 D80 0.05469 0.00000 0.00000 0.00005 0.00005 0.05475 D81 0.06402 0.00000 0.00000 0.00006 0.00006 0.06408 D82 -3.07651 0.00000 0.00000 0.00005 0.00005 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.652028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233526 5.343869 7.762153 2 9 0 -0.194134 7.364224 1.411638 3 9 0 2.990892 10.101070 4.849365 4 8 0 2.755027 5.899292 5.089551 5 1 0 1.811846 5.708090 5.018056 6 7 0 4.878219 6.224135 1.533839 7 7 0 4.822156 8.232167 2.564845 8 7 0 4.703247 7.230534 3.464212 9 7 0 1.900215 7.716739 8.766761 10 7 0 -0.130806 9.169708 15.926184 11 6 0 4.928109 7.576308 1.427616 12 6 0 4.727039 6.045453 2.830644 13 6 0 4.437063 7.514192 4.849672 14 6 0 2.941335 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276687 7.346070 3.235617 17 6 0 0.554577 8.056644 2.294447 18 6 0 0.537568 9.448280 2.270505 19 6 0 1.343659 10.155486 3.146259 20 6 0 2.095173 9.442866 4.036695 21 6 0 2.586649 7.821012 6.499979 22 6 0 2.230694 7.104948 7.620885 23 6 0 1.795473 5.502638 9.373624 24 6 0 1.660185 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083649 6.438359 12.146935 27 6 0 0.721009 6.909011 13.395080 28 6 0 0.549534 8.281511 13.593657 29 6 0 0.744408 9.176051 12.536861 30 6 0 1.106473 8.695391 11.293630 31 6 0 0.174151 8.771628 14.881323 32 1 0 5.052646 8.090687 0.489255 33 1 0 4.634907 5.108475 3.351432 34 1 0 1.258515 6.267440 3.203573 35 1 0 -0.148500 9.934288 1.583054 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646884 4.628551 9.985834 38 1 0 1.216654 5.374966 12.012069 39 1 0 0.571533 6.221786 14.214448 40 1 0 0.611004 10.235972 12.695432 41 1 0 1.258763 9.376371 10.469771 42 1 0 4.715252 8.544900 5.033081 43 1 0 5.022905 6.850457 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551580 0.965018 0.000000 6 N 6.823574 5.200337 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473523 4.011169 4.631542 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655612 4.713873 4.189950 4.253853 10 N 9.320865 14.626546 11.545924 11.681450 11.607927 11 C 7.236776 5.126657 4.672858 4.576509 5.108091 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248344 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623908 2.777721 2.479206 17 C 6.330389 1.348839 4.079573 4.160379 3.809786 18 C 7.062624 2.369879 3.618764 5.045737 4.812674 19 C 6.726812 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670965 4.151622 2.852399 2.983516 23 C 1.677479 8.415300 6.560757 4.408101 4.360442 24 C 2.557224 8.556814 6.030002 4.879616 4.868853 25 C 3.983333 9.784033 7.036721 6.335832 6.300109 26 C 4.663308 10.850648 8.384961 7.272604 7.203089 27 C 6.038812 12.026953 9.400578 8.610376 8.532683 28 C 6.743293 12.239119 9.259248 9.102690 9.041950 29 C 6.300868 11.310799 8.062255 8.381060 8.348569 30 C 4.997427 10.055712 6.859702 7.001891 6.986010 31 C 8.165362 13.548020 10.504363 10.525684 10.457119 32 H 8.269673 5.376546 5.225230 5.589633 6.057194 33 H 5.027574 5.671935 5.465583 2.679627 3.332694 34 H 4.752293 2.554243 4.517353 2.435569 1.977725 35 H 8.057745 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186409 7.624837 5.178451 5.086398 38 H 4.369987 10.877344 8.762894 7.110750 7.027194 39 H 6.720496 12.876465 10.421465 9.388045 9.293863 40 H 7.134598 11.671298 8.200173 9.014047 8.993656 41 H 4.954032 9.391987 5.925742 6.578423 6.594193 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636003 12.033283 16 C 4.138336 3.715570 3.436120 5.578506 12.897953 17 C 4.757152 4.279738 4.388881 6.619450 13.694266 18 C 5.457017 4.463549 4.867876 6.859765 13.674864 19 C 5.527072 4.017106 4.465789 6.152014 12.902414 20 C 4.936584 3.326947 3.467593 5.038952 12.099155 21 C 5.697706 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354483 2.431122 5.370319 26 C 11.273086 10.440817 9.440271 3.704945 4.818495 27 C 12.587315 11.656078 10.704379 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118940 10.814808 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784575 13.123194 35 H 6.247844 5.344956 5.864170 7.792329 14.363505 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132002 10.507773 9.416227 4.059949 5.615693 39 H 13.391990 12.562750 11.560978 5.803239 3.480454 40 H 12.604964 11.152481 10.535394 4.841803 3.482092 41 H 10.143369 8.746132 8.096106 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748752 11.938775 43 H 4.000180 3.234101 2.078037 4.614226 11.875183 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662814 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824307 24 C 8.969819 7.610222 5.670953 4.773294 5.745915 25 C 10.326077 9.035672 6.991295 6.140951 7.020063 26 C 11.444589 10.011092 8.102645 7.267930 8.220966 27 C 12.702959 11.331431 9.338057 8.525686 9.415435 28 C 12.949200 11.759845 9.599944 8.809922 9.569906 29 C 11.978225 10.948637 8.688519 7.912545 8.566406 30 C 10.639336 9.578768 7.349330 6.542419 7.238852 31 C 14.318909 13.167372 10.972128 10.203257 10.922696 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495570 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430287 9.852458 8.139242 7.309607 8.353237 39 H 13.576360 12.119832 10.213308 9.408431 10.341701 40 H 12.356168 11.481126 9.143455 8.407709 8.940530 41 H 9.922948 9.026639 6.719733 5.935913 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973448 4.271092 2.989937 22 C 4.494313 5.664454 6.081483 5.487703 4.281430 23 C 6.429815 7.627419 8.222208 7.786733 6.640635 24 C 6.543794 7.632543 7.996979 7.391725 6.289238 25 C 7.848486 8.849804 9.096239 8.427994 7.404189 26 C 8.959509 9.998514 10.339328 9.741499 8.707827 27 C 10.184031 11.161040 11.412173 10.768733 9.792248 28 C 10.425583 11.301448 11.383112 10.643803 9.750552 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784323 12.612905 12.634186 11.874112 11.033895 32 H 4.728090 4.846907 5.040024 5.007959 4.812418 33 H 4.037065 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854821 4.842492 3.900731 2.686903 37 H 7.286110 8.491313 9.164424 8.798792 7.666215 38 H 8.995275 10.102570 10.580695 10.073336 8.995899 39 H 11.058752 12.060407 12.372113 11.771787 10.783482 40 H 9.913767 10.627001 10.454901 9.577576 8.820743 41 H 7.513683 8.311045 8.231236 7.365328 6.487562 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878637 4.599913 6.240415 6.583542 7.951020 35 H 6.010252 7.079628 9.171234 8.915236 9.955950 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813101 3.526457 5.232344 5.432881 6.754616 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425162 13.664544 13.857842 12.840707 11.518353 33 H 9.578147 10.928650 11.474389 10.772803 9.401825 34 H 8.946705 10.225818 10.607214 9.789515 8.447904 35 H 11.195325 12.224251 12.143867 11.016265 9.869402 36 H 6.234841 7.305209 7.293869 6.206434 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260326 9.410268 9.523972 8.513088 7.227752 43 H 7.752967 9.007001 9.373229 8.572313 7.246854 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992358 5.008710 3.572826 0.000000 35 H 13.352896 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828269 37 H 6.580261 10.666331 7.292044 6.988266 10.098562 38 H 4.566918 12.444486 9.314618 8.853693 11.463656 39 H 2.665394 14.558643 11.651420 11.032380 13.185341 40 H 2.667071 13.165151 11.392689 10.308439 11.142388 41 H 4.583000 10.754405 8.960136 7.903359 9.014732 42 H 10.847160 4.578919 3.826672 4.525810 6.122839 43 H 10.749325 5.144598 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585735 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313330 4.946026 4.292162 0.000000 41 H 4.103941 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425850 10.337542 8.855292 43 H 3.371978 6.051332 7.701039 9.821661 9.108223 41 42 43 41 H 0.000000 42 H 6.495864 0.000000 43 H 6.739922 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757831616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405915276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000053 0.000029 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2397 2241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 -0.000000232 -0.000000519 2 9 -0.000001807 0.000002713 0.000000652 3 9 0.000000901 -0.000000010 0.000000357 4 8 -0.000001566 0.000000059 -0.000000589 5 1 -0.000001709 0.000000656 -0.000000329 6 7 -0.000002445 -0.000000334 -0.000001186 7 7 -0.000000933 -0.000000592 -0.000000656 8 7 -0.000001271 -0.000000734 -0.000000896 9 7 0.000000653 -0.000000282 0.000000074 10 7 0.000003697 -0.000000759 0.000001062 11 6 -0.000001678 -0.000000352 -0.000000860 12 6 -0.000002167 -0.000000553 -0.000001087 13 6 -0.000000703 -0.000000893 -0.000000681 14 6 -0.000000716 0.000000008 -0.000000307 15 6 -0.000000517 0.000000636 0.000000191 16 6 -0.000001251 0.000001422 0.000000204 17 6 -0.000001133 0.000002091 0.000000591 18 6 -0.000000299 0.000002044 0.000000940 19 6 0.000000379 0.000001451 0.000000840 20 6 0.000000241 0.000000709 0.000000454 21 6 0.000000017 -0.000000168 -0.000000120 22 6 -0.000000077 -0.000000223 -0.000000084 23 6 -0.000000477 -0.000000363 -0.000000438 24 6 0.000000403 -0.000000381 0.000000017 25 6 0.000001108 -0.000000435 0.000000194 26 6 0.000000901 -0.000000600 0.000000035 27 6 0.000001546 -0.000000667 0.000000291 28 6 0.000002459 -0.000000634 0.000000644 29 6 0.000002679 -0.000000463 0.000000810 30 6 0.000002015 -0.000000428 0.000000563 31 6 0.000003119 -0.000000685 0.000000922 32 1 -0.000001651 -0.000000218 -0.000000763 33 1 -0.000002581 -0.000000647 -0.000001334 34 1 -0.000001928 0.000001424 -0.000000030 35 1 -0.000000214 0.000002652 0.000001265 36 1 0.000000689 -0.000000184 0.000000184 37 1 -0.000000846 -0.000000419 -0.000000549 38 1 0.000000209 -0.000000642 -0.000000237 39 1 0.000001391 -0.000000777 0.000000158 40 1 0.000003358 -0.000000433 0.000001103 41 1 0.000002165 -0.000000297 0.000000706 42 1 0.000000014 -0.000001085 -0.000000551 43 1 -0.000000865 -0.000001380 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 0.000000016 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= -3.64D-11 DEPred=-8.65D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.13851166D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06408 -0.00000 0.00000 -0.00004 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.321092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233543 5.343869 7.762156 2 9 0 -0.194146 7.364204 1.411654 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755043 5.899291 5.089554 5 1 0 1.811863 5.708084 5.018061 6 7 0 4.878222 6.224146 1.533833 7 7 0 4.822149 8.232178 2.564838 8 7 0 4.703250 7.230544 3.464207 9 7 0 1.900222 7.716738 8.766761 10 7 0 -0.130821 9.169712 15.926177 11 6 0 4.928102 7.576319 1.427609 12 6 0 4.727048 6.045463 2.830638 13 6 0 4.437069 7.514200 4.849667 14 6 0 2.941344 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346060 3.235625 17 6 0 0.554566 8.056628 2.294459 18 6 0 0.537549 9.448264 2.270517 19 6 0 1.343642 10.155476 3.146266 20 6 0 2.095165 9.442860 4.036697 21 6 0 2.586658 7.821012 6.499980 22 6 0 2.230706 7.104948 7.620887 23 6 0 1.795486 5.502637 9.373626 24 6 0 1.660192 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083601 6.438356 12.146922 27 6 0 0.720956 6.909009 13.395065 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744452 9.176057 12.536869 30 6 0 1.106521 8.695395 11.293639 31 6 0 0.174140 8.771631 14.881317 32 1 0 5.052633 8.090699 0.489248 33 1 0 4.634923 5.108485 3.351427 34 1 0 1.258519 6.267430 3.203582 35 1 0 -0.148526 9.934268 1.583071 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646901 4.628550 9.985836 38 1 0 1.216567 5.374960 12.012048 39 1 0 0.571441 6.221782 14.214424 40 1 0 0.611084 10.235981 12.695448 41 1 0 1.258849 9.376378 10.469789 42 1 0 4.715253 8.544911 5.033075 43 1 0 5.022917 6.850469 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092552 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473518 4.011169 4.631541 8 N 5.303901 5.311810 3.618116 2.865222 3.618351 9 N 2.598239 7.655602 4.713874 4.189951 4.253851 10 N 9.320865 14.626525 11.545923 11.681450 11.607923 11 C 7.236779 5.126663 4.672854 4.576510 5.108091 12 C 5.570428 5.288737 4.851540 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809785 18 C 7.062617 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415287 6.560757 4.408102 4.360438 24 C 2.557224 8.556801 6.030003 4.879617 4.868850 25 C 3.983334 9.784018 7.036721 6.335832 6.300105 26 C 4.663308 10.850613 8.384964 7.272604 7.203077 27 C 6.038812 12.026918 9.400580 8.610376 8.532672 28 C 6.743294 12.239101 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062251 8.381061 8.348573 30 C 4.997427 10.055716 6.859699 7.001892 6.986015 31 C 8.165363 13.548000 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225225 5.589633 6.057194 33 H 5.027580 5.671940 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057736 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186395 7.624837 5.178450 5.086393 38 H 4.369988 10.877295 8.762900 7.110750 7.027176 39 H 6.720497 12.876419 10.421468 9.388045 9.293848 40 H 7.134599 11.671310 8.200167 9.014048 8.993664 41 H 4.954032 9.392010 5.925736 6.578424 6.594205 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033275 16 C 4.138339 3.715572 3.436123 5.578500 12.897941 17 C 4.757157 4.279742 4.388884 6.619441 13.694248 18 C 5.457021 4.463552 4.867879 6.859755 13.674844 19 C 5.527074 4.017107 4.465790 6.152007 12.902399 20 C 4.936583 3.326945 3.467593 5.038948 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993357 1.333174 6.837658 25 C 10.265078 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440827 9.440285 3.704946 4.818495 27 C 12.587324 11.656088 10.704392 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751121 9.498022 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047428 34 H 3.986500 4.119185 3.586319 5.784569 13.123183 35 H 6.247850 5.344960 5.864174 7.792318 14.363480 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685707 38 H 11.132018 10.507792 9.416249 4.059951 5.615693 39 H 13.392004 12.562765 11.560996 5.803240 3.480454 40 H 12.604957 11.152468 10.535383 4.841802 3.482092 41 H 10.143359 8.746116 8.096091 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059534 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607201 23 C 8.789347 7.190229 5.611644 4.708012 5.824302 24 C 8.969821 7.610226 5.670958 4.773294 5.745910 25 C 10.326079 9.035676 6.991300 6.140951 7.020057 26 C 11.444598 10.011105 8.102662 7.267932 8.220955 27 C 12.702968 11.331443 9.338072 8.525688 9.415424 28 C 12.949202 11.759850 9.599949 8.809922 9.569899 29 C 11.978220 10.948635 8.688513 7.912543 8.566405 30 C 10.639331 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167377 10.972133 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495575 3.790411 2.785512 2.174627 35 H 5.599666 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518608 5.651500 6.784375 38 H 11.430303 9.852479 8.139268 7.309611 8.353223 39 H 13.576373 12.119849 10.213329 9.408433 10.341687 40 H 12.356158 11.481118 9.143442 8.407706 8.940532 41 H 9.922936 9.026628 6.719714 5.935910 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081477 5.487698 4.281427 23 C 6.429806 7.627408 8.222197 7.786725 6.640630 24 C 6.543785 7.632532 7.996967 7.391716 6.289233 25 C 7.848476 8.849790 9.096224 8.427984 7.404183 26 C 8.959488 9.998486 10.339299 9.741480 8.707816 27 C 10.184011 11.161011 11.412144 10.768713 9.792237 28 C 10.425572 11.301432 11.383095 10.643789 9.750544 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784312 12.612888 12.634167 11.874098 11.033887 32 H 4.728092 4.846912 5.040029 5.007960 4.812417 33 H 4.037068 5.143739 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286101 8.491301 9.164412 8.798784 7.666210 38 H 8.995246 10.102531 10.580657 10.073310 8.995887 39 H 11.058725 12.060369 12.372075 11.771762 10.783469 40 H 9.913774 10.627009 10.454907 9.577578 8.820742 41 H 7.513697 8.311063 8.231252 7.365336 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633205 5.290975 6.669681 7.266769 8.715782 34 H 3.878635 4.599909 6.240407 6.583534 7.951011 35 H 6.010248 7.079620 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704204 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869767 7.065002 43 H 2.813103 3.526462 5.232353 5.432890 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664551 13.857842 12.840701 11.518347 33 H 9.578162 10.928664 11.474395 10.772802 9.401823 34 H 8.946684 10.225797 10.607203 9.789516 8.447907 35 H 11.195290 12.224214 12.143845 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260345 9.410285 9.523976 8.513080 7.227742 43 H 7.752993 9.007025 9.373238 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992347 5.008714 3.572830 0.000000 35 H 13.352872 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511866 5.828266 37 H 6.580264 10.666334 7.292050 6.988257 10.098548 38 H 4.566917 12.444500 9.314641 8.853662 11.463610 39 H 2.665394 14.558654 11.651439 11.032352 13.185295 40 H 2.667071 13.165140 11.392683 10.308447 11.142395 41 H 4.583000 10.754393 8.960127 7.903374 9.014750 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425880 10.337566 8.855274 43 H 3.371978 6.051340 7.701080 9.821694 9.108207 41 42 43 41 H 0.000000 42 H 6.495839 0.000000 43 H 6.739897 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758982134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407065821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3191 992. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001075 -0.000000254 -0.000000586 2 9 -0.000001808 0.000002732 0.000000673 3 9 0.000000869 -0.000000012 0.000000331 4 8 -0.000001575 0.000000089 -0.000000574 5 1 -0.000001704 0.000000665 -0.000000348 6 7 -0.000002466 -0.000000381 -0.000001119 7 7 -0.000000935 -0.000000550 -0.000000656 8 7 -0.000001257 -0.000000693 -0.000000825 9 7 0.000000633 -0.000000281 0.000000140 10 7 0.000003689 -0.000000756 0.000001086 11 6 -0.000001672 -0.000000371 -0.000000830 12 6 -0.000002172 -0.000000594 -0.000001195 13 6 -0.000000645 -0.000000868 -0.000000732 14 6 -0.000000700 -0.000000112 -0.000000305 15 6 -0.000000595 0.000000795 0.000000101 16 6 -0.000001274 0.000001392 0.000000218 17 6 -0.000001113 0.000002037 0.000000609 18 6 -0.000000286 0.000002109 0.000000932 19 6 0.000000421 0.000001328 0.000000877 20 6 0.000000245 0.000000737 0.000000468 21 6 0.000000013 -0.000000148 -0.000000034 22 6 -0.000000073 -0.000000197 -0.000000181 23 6 -0.000000531 -0.000000364 -0.000000336 24 6 0.000000429 -0.000000363 -0.000000054 25 6 0.000001112 -0.000000477 0.000000216 26 6 0.000000899 -0.000000587 0.000000077 27 6 0.000001577 -0.000000663 0.000000268 28 6 0.000002440 -0.000000594 0.000000669 29 6 0.000002654 -0.000000502 0.000000814 30 6 0.000001984 -0.000000380 0.000000604 31 6 0.000003155 -0.000000708 0.000000837 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002570 -0.000000640 -0.000001345 34 1 -0.000001918 0.000001423 -0.000000045 35 1 -0.000000204 0.000002658 0.000001254 36 1 0.000000705 -0.000000197 0.000000174 37 1 -0.000000847 -0.000000420 -0.000000541 38 1 0.000000228 -0.000000640 -0.000000238 39 1 0.000001406 -0.000000773 0.000000160 40 1 0.000003348 -0.000000444 0.000001096 41 1 0.000002152 -0.000000302 0.000000692 42 1 -0.000000003 -0.000001096 -0.000000548 43 1 -0.000000890 -0.000001384 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 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 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= 5.78D-11 DEPred=-5.32D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.97302972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 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0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 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1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00004 0.00004 -3.08791 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06403 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.332217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194136 7.364222 1.411640 3 9 0 2.990892 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708090 5.018056 6 7 0 4.878219 6.224137 1.533838 7 7 0 4.822156 8.232168 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900215 7.716739 8.766761 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830643 13 6 0 4.437064 7.514193 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554576 8.056642 2.294449 18 6 0 0.537566 9.448278 2.270507 19 6 0 1.343658 10.155485 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795474 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083644 6.438358 12.146934 27 6 0 0.721003 6.909011 13.395079 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744412 9.176052 12.536862 30 6 0 1.106478 8.695391 11.293630 31 6 0 0.174150 8.771628 14.881323 32 1 0 5.052645 8.090688 0.489254 33 1 0 4.634909 5.108476 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148502 9.934286 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646886 4.628551 9.985835 38 1 0 1.216645 5.374966 12.012067 39 1 0 0.571524 6.221786 14.214446 40 1 0 0.611012 10.235973 12.695433 41 1 0 1.258772 9.376372 10.469773 42 1 0 4.715252 8.544901 5.033081 43 1 0 5.022907 6.850458 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446683 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219807 3.473522 4.011169 4.631542 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626544 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879617 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203088 27 C 6.038812 12.026949 9.400578 8.610376 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062255 8.381060 8.348570 30 C 4.997427 10.055712 6.859702 7.001892 6.986011 31 C 8.165362 13.548018 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225230 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877339 8.762895 7.110750 7.027192 39 H 6.720496 12.876461 10.421465 9.388045 9.293862 40 H 7.134598 11.671299 8.200172 9.014047 8.993656 41 H 4.954032 9.391989 5.925742 6.578423 6.594194 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885336 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636003 12.033282 16 C 4.138336 3.715570 3.436121 5.578506 12.897952 17 C 4.757152 4.279739 4.388881 6.619449 13.694264 18 C 5.457018 4.463549 4.867877 6.859764 13.674861 19 C 5.527072 4.017106 4.465789 6.152013 12.902413 20 C 4.936584 3.326947 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440272 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586976 29 C 12.118940 10.814807 10.088132 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986495 4.119182 3.586316 5.784574 13.123193 35 H 6.247845 5.344956 5.864171 7.792328 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132003 10.507775 9.416229 4.059949 5.615693 39 H 13.391991 12.562752 11.560979 5.803239 3.480454 40 H 12.604963 11.152480 10.535393 4.841803 3.482092 41 H 10.143368 8.746131 8.096105 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708012 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745915 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102647 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917811 6.518604 5.651500 6.784379 38 H 11.430289 9.852460 8.139245 7.309608 8.353236 39 H 13.576362 12.119834 10.213311 9.408431 10.341700 40 H 12.356167 11.481125 9.143454 8.407709 8.940530 41 H 9.922947 9.026638 6.719731 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627417 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959507 9.998511 10.339325 9.741497 8.707825 27 C 10.184029 11.161037 11.412170 10.768731 9.792247 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784322 12.612903 12.634184 11.874111 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286109 8.491311 9.164423 8.798791 7.666214 38 H 8.995272 10.102566 10.580691 10.073333 8.995898 39 H 11.058749 12.060403 12.372109 11.771785 10.783481 40 H 9.913767 10.627001 10.454901 9.577576 8.820742 41 H 7.513684 8.311047 8.231237 7.365328 6.487563 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171233 8.915235 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840707 11.518353 33 H 9.578149 10.928652 11.474389 10.772803 9.401825 34 H 8.946703 10.225816 10.607213 9.789515 8.447904 35 H 11.195321 12.224247 12.143864 11.016265 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260328 9.410269 9.523972 8.513087 7.227751 43 H 7.752970 9.007003 9.373230 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572826 0.000000 35 H 13.352894 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828268 37 H 6.580261 10.666332 7.292045 6.988265 10.098561 38 H 4.566918 12.444488 9.314621 8.853690 11.463652 39 H 2.665394 14.558645 11.651422 11.032377 13.185337 40 H 2.667071 13.165150 11.392689 10.308440 11.142388 41 H 4.583000 10.754404 8.960135 7.903361 9.014734 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425853 10.337544 8.855290 43 H 3.371978 6.051333 7.701043 9.821664 9.108221 41 42 43 41 H 0.000000 42 H 6.495862 0.000000 43 H 6.739919 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757955326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406038989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2332. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2332. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001107 -0.000000235 -0.000000527 2 9 -0.000001807 0.000002715 0.000000655 3 9 0.000000898 -0.000000008 0.000000355 4 8 -0.000001566 0.000000063 -0.000000587 5 1 -0.000001710 0.000000657 -0.000000331 6 7 -0.000002448 -0.000000340 -0.000001177 7 7 -0.000000934 -0.000000587 -0.000000656 8 7 -0.000001269 -0.000000728 -0.000000887 9 7 0.000000650 -0.000000281 0.000000082 10 7 0.000003697 -0.000000759 0.000001064 11 6 -0.000001677 -0.000000355 -0.000000856 12 6 -0.000002167 -0.000000558 -0.000001101 13 6 -0.000000695 -0.000000890 -0.000000688 14 6 -0.000000713 -0.000000005 -0.000000308 15 6 -0.000000528 0.000000654 0.000000179 16 6 -0.000001253 0.000001418 0.000000207 17 6 -0.000001130 0.000002087 0.000000593 18 6 -0.000000297 0.000002053 0.000000940 19 6 0.000000383 0.000001434 0.000000842 20 6 0.000000240 0.000000712 0.000000454 21 6 0.000000017 -0.000000166 -0.000000110 22 6 -0.000000077 -0.000000220 -0.000000096 23 6 -0.000000484 -0.000000364 -0.000000425 24 6 0.000000407 -0.000000378 0.000000008 25 6 0.000001108 -0.000000440 0.000000197 26 6 0.000000901 -0.000000599 0.000000040 27 6 0.000001550 -0.000000668 0.000000287 28 6 0.000002456 -0.000000629 0.000000648 29 6 0.000002676 -0.000000467 0.000000809 30 6 0.000002011 -0.000000421 0.000000567 31 6 0.000003123 -0.000000686 0.000000914 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002579 -0.000000646 -0.000001335 34 1 -0.000001927 0.000001424 -0.000000032 35 1 -0.000000212 0.000002653 0.000001264 36 1 0.000000691 -0.000000185 0.000000183 37 1 -0.000000846 -0.000000419 -0.000000548 38 1 0.000000212 -0.000000642 -0.000000237 39 1 0.000001393 -0.000000777 0.000000159 40 1 0.000003357 -0.000000434 0.000001102 41 1 0.000002164 -0.000000298 0.000000704 42 1 0.000000012 -0.000001086 -0.000000550 43 1 -0.000000869 -0.000001380 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 Search for a local minimum. Step number 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= -1.09D-11 DEPred=-4.33D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.50130123D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.019351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343869 7.762155 2 9 0 -0.194144 7.364207 1.411652 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811861 5.708085 5.018061 6 7 0 4.878221 6.224145 1.533834 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169711 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235624 17 6 0 0.554568 8.056631 2.294458 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343644 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083608 6.438356 12.146924 27 6 0 0.720964 6.909009 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744445 9.176056 12.536868 30 6 0 1.106514 8.695394 11.293637 31 6 0 0.174142 8.771631 14.881318 32 1 0 5.052635 8.090697 0.489249 33 1 0 4.634921 5.108483 3.351428 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148523 9.934271 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216580 5.374961 12.012051 39 1 0 0.571455 6.221783 14.214428 40 1 0 0.611072 10.235980 12.695445 41 1 0 1.258836 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850618 8.384963 7.272604 7.203079 27 C 6.038812 12.026923 9.400579 8.610376 8.532674 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548003 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086393 38 H 4.369988 10.877302 8.762899 7.110750 7.027178 39 H 6.720497 12.876426 10.421468 9.388045 9.293850 40 H 7.134599 11.671308 8.200168 9.014048 8.993662 41 H 4.954032 9.392006 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388884 6.619442 13.694251 18 C 5.457021 4.463551 4.867879 6.859756 13.674846 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326945 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784569 13.123184 35 H 6.247849 5.344960 5.864173 7.792319 14.363484 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507789 9.416246 4.059951 5.615693 39 H 13.392002 12.562763 11.560993 5.803239 3.480454 40 H 12.604958 11.152470 10.535385 4.841802 3.482092 41 H 10.143361 8.746119 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789346 7.190229 5.611643 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102659 7.267931 8.220957 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430301 9.852476 8.139264 7.309611 8.353225 39 H 13.576371 12.119846 10.213326 9.408433 10.341689 40 H 12.356159 11.481119 9.143444 8.407707 8.940532 41 H 9.922937 9.026630 6.719717 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281428 23 C 6.429808 7.627409 8.222199 7.786726 6.640631 24 C 6.543786 7.632533 7.996969 7.391718 6.289234 25 C 7.848478 8.849792 9.096226 8.427985 7.404184 26 C 8.959491 9.998490 10.339303 9.741482 8.707818 27 C 10.184014 11.161015 11.412148 10.768716 9.792239 28 C 10.425574 11.301434 11.383097 10.643791 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612890 12.634170 11.874100 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995250 10.102536 10.580662 10.073314 8.995888 39 H 11.058729 12.060375 12.372081 11.771765 10.783471 40 H 9.913773 10.627008 10.454906 9.577577 8.820742 41 H 7.513694 8.311060 8.231249 7.365335 6.487566 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715781 34 H 3.878635 4.599909 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171222 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664550 13.857842 12.840702 11.518348 33 H 9.578160 10.928662 11.474394 10.772802 9.401824 34 H 8.946687 10.225800 10.607205 9.789516 8.447907 35 H 11.195295 12.224220 12.143848 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260342 9.410282 9.523976 8.513081 7.227743 43 H 7.752989 9.007021 9.373237 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572830 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988258 10.098550 38 H 4.566917 12.444498 9.314637 8.853667 11.463617 39 H 2.665394 14.558652 11.651436 11.032356 13.185302 40 H 2.667071 13.165142 11.392684 10.308446 11.142393 41 H 4.583000 10.754395 8.960128 7.903372 9.014747 42 H 10.847164 4.578919 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425876 10.337562 8.855277 43 H 3.371978 6.051339 7.701074 9.821689 9.108209 41 42 43 41 H 0.000000 42 H 6.495843 0.000000 43 H 6.739901 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758821665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406905349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 -0.000000251 -0.000000577 2 9 -0.000001808 0.000002730 0.000000671 3 9 0.000000874 -0.000000010 0.000000335 4 8 -0.000001574 0.000000086 -0.000000576 5 1 -0.000001705 0.000000663 -0.000000346 6 7 -0.000002463 -0.000000375 -0.000001127 7 7 -0.000000935 -0.000000555 -0.000000655 8 7 -0.000001259 -0.000000697 -0.000000834 9 7 0.000000635 -0.000000281 0.000000131 10 7 0.000003690 -0.000000756 0.000001082 11 6 -0.000001673 -0.000000369 -0.000000833 12 6 -0.000002171 -0.000000589 -0.000001181 13 6 -0.000000652 -0.000000871 -0.000000727 14 6 -0.000000701 -0.000000096 -0.000000305 15 6 -0.000000585 0.000000774 0.000000113 16 6 -0.000001272 0.000001395 0.000000216 17 6 -0.000001115 0.000002045 0.000000607 18 6 -0.000000287 0.000002101 0.000000933 19 6 0.000000415 0.000001343 0.000000872 20 6 0.000000244 0.000000733 0.000000465 21 6 0.000000013 -0.000000150 -0.000000044 22 6 -0.000000074 -0.000000201 -0.000000168 23 6 -0.000000525 -0.000000364 -0.000000348 24 6 0.000000426 -0.000000365 -0.000000046 25 6 0.000001111 -0.000000472 0.000000213 26 6 0.000000899 -0.000000589 0.000000072 27 6 0.000001573 -0.000000665 0.000000270 28 6 0.000002442 -0.000000600 0.000000666 29 6 0.000002657 -0.000000497 0.000000812 30 6 0.000001988 -0.000000386 0.000000599 31 6 0.000003150 -0.000000704 0.000000850 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002571 -0.000000641 -0.000001344 34 1 -0.000001919 0.000001423 -0.000000043 35 1 -0.000000205 0.000002657 0.000001256 36 1 0.000000703 -0.000000195 0.000000176 37 1 -0.000000846 -0.000000420 -0.000000542 38 1 0.000000226 -0.000000640 -0.000000238 39 1 0.000001404 -0.000000773 0.000000160 40 1 0.000003349 -0.000000442 0.000001097 41 1 0.000002154 -0.000000302 0.000000694 42 1 -0.000000001 -0.000001094 -0.000000548 43 1 -0.000000887 -0.000001384 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 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= -4.09D-12 DEPred=-3.02D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.61612181D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 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0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 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1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.266362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878219 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427614 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554575 8.056641 2.294450 18 6 0 0.537564 9.448277 2.270508 19 6 0 1.343656 10.155484 3.146261 20 6 0 2.095172 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083639 6.438358 12.146933 27 6 0 0.720998 6.909011 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744416 9.176052 12.536863 30 6 0 1.106482 8.695392 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090690 0.489253 33 1 0 4.634910 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148505 9.934284 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216636 5.374965 12.012065 39 1 0 0.571514 6.221786 14.214443 40 1 0 0.611020 10.235974 12.695435 41 1 0 1.258780 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026946 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877334 8.762895 7.110750 7.027190 39 H 6.720497 12.876456 10.421465 9.388045 9.293860 40 H 7.134599 11.671300 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859762 13.674859 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123192 35 H 6.247845 5.344957 5.864171 7.792327 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507777 9.416231 4.059949 5.615693 39 H 13.391993 12.562753 11.560981 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011094 8.102649 7.267930 8.220964 27 C 12.702961 11.331433 9.338060 8.525687 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852463 8.139247 7.309608 8.353234 39 H 13.576363 12.119835 10.213313 9.408431 10.341698 40 H 12.356166 11.481124 9.143452 8.407709 8.940530 41 H 9.922945 9.026637 6.719729 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404187 26 C 8.959505 9.998508 10.339322 9.741495 8.707824 27 C 10.184027 11.161034 11.412167 10.768729 9.792246 28 C 10.425581 11.301444 11.383109 10.643800 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612901 12.634182 11.874109 11.033893 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995269 10.102562 10.580687 10.073330 8.995896 39 H 11.058746 12.060399 12.372105 11.771782 10.783479 40 H 9.913768 10.627002 10.454901 9.577576 8.820742 41 H 7.513685 8.311049 8.231239 7.365329 6.487563 42 H 4.061011 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578150 10.928653 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607211 9.789515 8.447904 35 H 11.195318 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250207 5.291688 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410271 9.523973 8.513087 7.227750 43 H 7.752972 9.007006 9.373231 8.572312 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098559 38 H 4.566918 12.444489 9.314623 8.853687 11.463647 39 H 2.665394 14.558646 11.651424 11.032374 13.185332 40 H 2.667071 13.165149 11.392688 10.308440 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014735 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425856 10.337546 8.855288 43 H 3.371978 6.051333 7.701047 9.821668 9.108220 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758083015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406166681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001103 -0.000000237 -0.000000534 2 9 -0.000001807 0.000002717 0.000000657 3 9 0.000000896 -0.000000008 0.000000353 4 8 -0.000001567 0.000000067 -0.000000585 5 1 -0.000001709 0.000000658 -0.000000333 6 7 -0.000002450 -0.000000345 -0.000001170 7 7 -0.000000934 -0.000000583 -0.000000655 8 7 -0.000001267 -0.000000723 -0.000000879 9 7 0.000000648 -0.000000281 0.000000089 10 7 0.000003696 -0.000000759 0.000001067 11 6 -0.000001676 -0.000000357 -0.000000853 12 6 -0.000002168 -0.000000562 -0.000001113 13 6 -0.000000689 -0.000000887 -0.000000694 14 6 -0.000000711 -0.000000018 -0.000000308 15 6 -0.000000536 0.000000671 0.000000170 16 6 -0.000001256 0.000001415 0.000000209 17 6 -0.000001128 0.000002081 0.000000595 18 6 -0.000000296 0.000002060 0.000000939 19 6 0.000000387 0.000001422 0.000000846 20 6 0.000000239 0.000000713 0.000000455 21 6 0.000000017 -0.000000164 -0.000000100 22 6 -0.000000076 -0.000000218 -0.000000107 23 6 -0.000000490 -0.000000364 -0.000000414 24 6 0.000000410 -0.000000376 -0.000000001 25 6 0.000001109 -0.000000445 0.000000200 26 6 0.000000900 -0.000000598 0.000000045 27 6 0.000001554 -0.000000669 0.000000285 28 6 0.000002454 -0.000000625 0.000000651 29 6 0.000002673 -0.000000471 0.000000809 30 6 0.000002008 -0.000000416 0.000000572 31 6 0.000003127 -0.000000689 0.000000905 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002578 -0.000000645 -0.000001336 34 1 -0.000001925 0.000001424 -0.000000034 35 1 -0.000000211 0.000002653 0.000001263 36 1 0.000000693 -0.000000187 0.000000182 37 1 -0.000000846 -0.000000419 -0.000000547 38 1 0.000000214 -0.000000641 -0.000000237 39 1 0.000001395 -0.000000776 0.000000159 40 1 0.000003356 -0.000000435 0.000001101 41 1 0.000002162 -0.000000299 0.000000703 42 1 0.000000010 -0.000001087 -0.000000550 43 1 -0.000000871 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 9.09D-13 DEPred=-2.27D-12 R=-4.01D-01 Trust test=-4.01D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.93252730D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 -0.00002 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.674445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130818 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830640 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235623 17 6 0 0.554569 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083612 6.438356 12.146926 27 6 0 0.720969 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593653 29 6 0 0.744441 9.176055 12.536867 30 6 0 1.106509 8.695394 11.293637 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216588 5.374961 12.012053 39 1 0 0.571463 6.221783 14.214430 40 1 0 0.611064 10.235979 12.695444 41 1 0 1.258829 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672855 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408101 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877307 8.762899 7.110750 7.027180 39 H 6.720497 12.876430 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757156 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527074 4.017107 4.465790 6.152008 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132014 10.507788 9.416244 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604958 11.152471 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309611 8.353226 39 H 13.576370 12.119845 10.213324 9.408433 10.341690 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786727 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959493 9.998492 10.339306 9.741484 8.707819 27 C 10.184015 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102540 10.580666 10.073316 8.995890 39 H 11.058731 12.060378 12.372084 11.771768 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195298 12.224223 12.143849 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008714 3.572829 0.000000 35 H 13.352878 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444497 9.314635 8.853670 11.463621 39 H 2.665394 14.558651 11.651434 11.032359 13.185306 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855278 43 H 3.371978 6.051338 7.701070 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758729813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406813494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2536 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2536 364. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000249 -0.000000571 2 9 -0.000001808 0.000002728 0.000000669 3 9 0.000000877 -0.000000010 0.000000338 4 8 -0.000001573 0.000000083 -0.000000577 5 1 -0.000001706 0.000000663 -0.000000344 6 7 -0.000002461 -0.000000371 -0.000001132 7 7 -0.000000935 -0.000000559 -0.000000656 8 7 -0.000001260 -0.000000701 -0.000000840 9 7 0.000000637 -0.000000281 0.000000127 10 7 0.000003691 -0.000000757 0.000001079 11 6 -0.000001673 -0.000000368 -0.000000836 12 6 -0.000002171 -0.000000586 -0.000001173 13 6 -0.000000657 -0.000000873 -0.000000722 14 6 -0.000000703 -0.000000086 -0.000000306 15 6 -0.000000578 0.000000760 0.000000121 16 6 -0.000001270 0.000001397 0.000000215 17 6 -0.000001117 0.000002049 0.000000605 18 6 -0.000000288 0.000002096 0.000000933 19 6 0.000000411 0.000001354 0.000000869 20 6 0.000000243 0.000000730 0.000000464 21 6 0.000000014 -0.000000152 -0.000000052 22 6 -0.000000074 -0.000000203 -0.000000160 23 6 -0.000000520 -0.000000363 -0.000000357 24 6 0.000000424 -0.000000366 -0.000000040 25 6 0.000001111 -0.000000468 0.000000212 26 6 0.000000900 -0.000000590 0.000000067 27 6 0.000001571 -0.000000667 0.000000272 28 6 0.000002444 -0.000000603 0.000000663 29 6 0.000002660 -0.000000492 0.000000810 30 6 0.000001991 -0.000000391 0.000000595 31 6 0.000003146 -0.000000701 0.000000860 32 1 -0.000001650 -0.000000215 -0.000000758 33 1 -0.000002572 -0.000000642 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000042 35 1 -0.000000206 0.000002656 0.000001257 36 1 0.000000702 -0.000000194 0.000000176 37 1 -0.000000846 -0.000000419 -0.000000543 38 1 0.000000224 -0.000000640 -0.000000237 39 1 0.000001402 -0.000000774 0.000000160 40 1 0.000003350 -0.000000441 0.000001098 41 1 0.000002155 -0.000000301 0.000000695 42 1 0.000000000 -0.000001093 -0.000000548 43 1 -0.000000885 -0.000001383 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000008 Search for a local minimum. Step number 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= -1.00D-11 DEPred=-1.67D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.41756903D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 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0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 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1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.223272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364219 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018057 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822155 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083635 6.438358 12.146932 27 6 0 0.720994 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744420 9.176053 12.536863 30 6 0 1.106486 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052643 8.090691 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258516 6.267437 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216629 5.374964 12.012063 39 1 0 0.571507 6.221785 14.214441 40 1 0 0.611026 10.235975 12.695436 41 1 0 1.258787 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203085 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877330 8.762896 7.110750 7.027189 39 H 6.720497 12.876452 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925740 6.578423 6.594196 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587317 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560983 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190226 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430292 9.852464 8.139249 7.309609 8.353233 39 H 13.576364 12.119837 10.213314 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959503 9.998506 10.339319 9.741494 8.707824 27 C 10.184025 11.161032 11.412165 10.768728 9.792245 28 C 10.425580 11.301443 11.383107 10.643798 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728090 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798790 7.666213 38 H 8.995267 10.102559 10.580684 10.073328 8.995895 39 H 11.058744 12.060396 12.372102 11.771780 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195315 12.224240 12.143860 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007008 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463643 39 H 2.665394 14.558646 11.651426 11.032372 13.185328 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530863 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425859 10.337548 8.855287 43 H 3.371978 6.051334 7.701051 9.821670 9.108219 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758186710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406270378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3307 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 -0.000000233 -0.000000582 2 9 -0.000001801 0.000002726 0.000000672 3 9 0.000000923 0.000000004 0.000000370 4 8 -0.000001552 0.000000081 -0.000000581 5 1 -0.000001728 0.000000651 -0.000000335 6 7 -0.000002450 -0.000000350 -0.000001180 7 7 -0.000000938 -0.000000600 -0.000000641 8 7 -0.000001264 -0.000000711 -0.000000884 9 7 0.000000651 -0.000000203 0.000000060 10 7 0.000003690 -0.000000753 0.000001082 11 6 -0.000001676 -0.000000352 -0.000000853 12 6 -0.000002169 -0.000000550 -0.000001100 13 6 -0.000000689 -0.000000897 -0.000000715 14 6 -0.000000682 -0.000000016 -0.000000343 15 6 -0.000000561 0.000000696 0.000000151 16 6 -0.000001265 0.000001405 0.000000208 17 6 -0.000001104 0.000002154 0.000000600 18 6 -0.000000226 0.000002179 0.000001012 19 6 0.000000351 0.000001105 0.000000816 20 6 0.000000158 0.000000826 0.000000377 21 6 0.000000032 -0.000000152 -0.000000140 22 6 -0.000000087 -0.000000262 -0.000000085 23 6 -0.000000499 -0.000000397 -0.000000383 24 6 0.000000406 -0.000000415 0.000000032 25 6 0.000001104 -0.000000428 0.000000211 26 6 0.000000887 -0.000000615 0.000000092 27 6 0.000001542 -0.000000606 0.000000300 28 6 0.000002442 -0.000000614 0.000000689 29 6 0.000002665 -0.000000509 0.000000860 30 6 0.000002004 -0.000000379 0.000000584 31 6 0.000003159 -0.000000728 0.000000798 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002576 -0.000000650 -0.000001337 34 1 -0.000001924 0.000001422 -0.000000034 35 1 -0.000000200 0.000002634 0.000001280 36 1 0.000000693 -0.000000163 0.000000186 37 1 -0.000000852 -0.000000442 -0.000000527 38 1 0.000000214 -0.000000655 -0.000000247 39 1 0.000001394 -0.000000775 0.000000143 40 1 0.000003363 -0.000000442 0.000001093 41 1 0.000002169 -0.000000298 0.000000694 42 1 0.000000008 -0.000001085 -0.000000545 43 1 -0.000000871 -0.000001384 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000026 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.50D-11 DEPred=-1.22D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.89404183D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.561968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343868 7.762157 2 9 0 -0.194149 7.364200 1.411659 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811867 5.708082 5.018063 6 7 0 4.878221 6.224149 1.533831 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230546 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169714 15.926175 11 6 0 4.928100 7.576322 1.427607 12 6 0 4.727049 6.045465 2.830636 13 6 0 4.437071 7.514202 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235628 17 6 0 0.554564 8.056626 2.294463 18 6 0 0.537545 9.448261 2.270521 19 6 0 1.343639 10.155473 3.146268 20 6 0 2.095164 9.442859 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230709 7.104948 7.620887 23 6 0 1.795488 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083592 6.438355 12.146920 27 6 0 0.720946 6.909009 13.395063 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744459 9.176058 12.536870 30 6 0 1.106529 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881315 32 1 0 5.052629 8.090702 0.489246 33 1 0 4.634927 5.108486 3.351425 34 1 0 1.258520 6.267428 3.203585 35 1 0 -0.148532 9.934265 1.583075 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646904 4.628549 9.985837 38 1 0 1.216550 5.374958 12.012045 39 1 0 0.571423 6.221782 14.214420 40 1 0 0.611098 10.235983 12.695450 41 1 0 1.258865 9.376379 10.469792 42 1 0 4.715254 8.544912 5.033074 43 1 0 5.022921 6.850470 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439235 4.154103 4.669982 7 N 6.485008 5.219812 3.473516 4.011169 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713875 4.189951 4.253850 10 N 9.320866 14.626519 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983513 23 C 1.677479 8.415283 6.560758 4.408102 4.360437 24 C 2.557224 8.556798 6.030004 4.879617 4.868849 25 C 3.983334 9.784013 7.036722 6.335833 6.300104 26 C 4.663309 10.850605 8.384965 7.272604 7.203075 27 C 6.038813 12.026910 9.400581 8.610376 8.532670 28 C 6.743294 12.239095 9.259247 9.102691 9.041945 29 C 6.300869 11.310797 8.062251 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547994 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186391 7.624839 5.178451 5.086392 38 H 4.369988 10.877285 8.762902 7.110751 7.027172 39 H 6.720497 12.876408 10.421469 9.388045 9.293845 40 H 7.134599 11.671310 8.200166 9.014049 8.993664 41 H 4.954032 9.392012 5.925735 6.578425 6.594207 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905057 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635998 12.033273 16 C 4.138340 3.715573 3.436124 5.578498 12.897937 17 C 4.757157 4.279742 4.388885 6.619439 13.694243 18 C 5.457021 4.463552 4.867880 6.859752 13.674838 19 C 5.527073 4.017106 4.465790 6.152005 12.902395 20 C 4.936582 3.326944 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752033 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656090 10.704395 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586975 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123179 35 H 6.247850 5.344961 5.864175 7.792314 14.363473 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132023 10.507796 9.416254 4.059952 5.615692 39 H 13.392007 12.562768 11.561000 5.803240 3.480454 40 H 12.604955 11.152466 10.535381 4.841801 3.482092 41 H 10.143358 8.746113 8.096089 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709525 3.552666 2.554512 1.394133 17 C 4.484412 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332847 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190232 5.611646 4.708012 5.824301 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035679 6.991302 6.140951 7.020056 26 C 11.444601 10.011109 8.102666 7.267932 8.220953 27 C 12.702970 11.331446 9.338075 8.525688 9.415422 28 C 12.949202 11.759852 9.599951 8.809922 9.569897 29 C 11.978219 10.948635 8.688513 7.912542 8.566404 30 C 10.639330 9.578765 7.349322 6.542416 7.238851 31 C 14.318910 13.167379 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784374 38 H 11.430307 9.852484 8.139274 7.309613 8.353220 39 H 13.576376 12.119853 10.213334 9.408434 10.341684 40 H 12.356156 11.481117 9.143440 8.407705 8.940532 41 H 9.922933 9.026627 6.719711 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081475 5.487697 4.281427 23 C 6.429804 7.627405 8.222194 7.786723 6.640630 24 C 6.543783 7.632528 7.996964 7.391714 6.289232 25 C 7.848474 8.849787 9.096220 8.427981 7.404181 26 C 8.959483 9.998479 10.339293 9.741475 8.707814 27 C 10.184006 11.161005 11.412137 10.768708 9.792235 28 C 10.425569 11.301428 11.383090 10.643785 9.750542 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784308 12.612883 12.634162 11.874094 11.033885 32 H 4.728093 4.846912 5.040029 5.007959 4.812415 33 H 4.037069 5.143739 6.065521 6.028826 5.070186 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286099 8.491298 9.164410 8.798782 7.666209 38 H 8.995240 10.102523 10.580649 10.073305 8.995884 39 H 11.058719 12.060361 12.372067 11.771756 10.783466 40 H 9.913774 10.627009 10.454906 9.577577 8.820742 41 H 7.513698 8.311065 8.231253 7.365337 6.487566 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097612 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211353 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240405 6.583531 7.951008 35 H 6.010247 7.079618 9.171217 8.915218 9.955928 36 H 1.080695 2.083305 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869768 7.065004 43 H 2.813103 3.526463 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578167 10.928668 11.474398 10.772803 9.401824 34 H 8.946679 10.225793 10.607200 9.789515 8.447907 35 H 11.195282 12.224206 12.143838 11.016257 9.869399 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260349 9.410289 9.523978 8.513079 7.227740 43 H 7.753000 9.007031 9.373241 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992344 5.008715 3.572832 0.000000 35 H 13.352865 5.625590 7.021159 4.248710 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292054 6.988255 10.098545 38 H 4.566917 12.444503 9.314647 8.853656 11.463600 39 H 2.665394 14.558656 11.651444 11.032346 13.185284 40 H 2.667071 13.165138 11.392683 10.308447 11.142394 41 H 4.583000 10.754391 8.960126 7.903376 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122844 43 H 10.749338 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288555 4.944320 2.472261 42 H 2.671264 7.020152 8.425887 10.337571 8.855271 43 H 3.371978 6.051343 7.701089 9.821702 9.108205 41 42 43 41 H 0.000000 42 H 6.495835 0.000000 43 H 6.739894 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759239499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407323188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3303 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 904 560. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000237 -0.000000538 2 9 -0.000001824 0.000002713 0.000000649 3 9 0.000000865 -0.000000009 0.000000339 4 8 -0.000001596 0.000000092 -0.000000578 5 1 -0.000001677 0.000000672 -0.000000348 6 7 -0.000002465 -0.000000376 -0.000001109 7 7 -0.000000932 -0.000000530 -0.000000669 8 7 -0.000001259 -0.000000700 -0.000000837 9 7 0.000000628 -0.000000357 0.000000174 10 7 0.000003689 -0.000000755 0.000001085 11 6 -0.000001672 -0.000000380 -0.000000823 12 6 -0.000002172 -0.000000612 -0.000001201 13 6 -0.000000648 -0.000000852 -0.000000703 14 6 -0.000000744 -0.000000138 -0.000000276 15 6 -0.000000562 0.000000777 0.000000133 16 6 -0.000001257 0.000001392 0.000000225 17 6 -0.000001126 0.000001957 0.000000612 18 6 -0.000000359 0.000002013 0.000000855 19 6 0.000000475 0.000001640 0.000000928 20 6 0.000000293 0.000000609 0.000000503 21 6 -0.000000003 -0.000000156 0.000000023 22 6 -0.000000057 -0.000000166 -0.000000221 23 6 -0.000000518 -0.000000343 -0.000000371 24 6 0.000000435 -0.000000313 -0.000000091 25 6 0.000001115 -0.000000493 0.000000203 26 6 0.000000909 -0.000000583 0.000000036 27 6 0.000001582 -0.000000701 0.000000258 28 6 0.000002443 -0.000000595 0.000000660 29 6 0.000002661 -0.000000478 0.000000783 30 6 0.000001991 -0.000000406 0.000000590 31 6 0.000003140 -0.000000690 0.000000889 32 1 -0.000001650 -0.000000214 -0.000000754 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001921 0.000001428 -0.000000045 35 1 -0.000000221 0.000002677 0.000001231 36 1 0.000000707 -0.000000228 0.000000170 37 1 -0.000000842 -0.000000394 -0.000000560 38 1 0.000000227 -0.000000625 -0.000000232 39 1 0.000001406 -0.000000777 0.000000169 40 1 0.000003344 -0.000000439 0.000001099 41 1 0.000002148 -0.000000305 0.000000700 42 1 -0.000000002 -0.000001103 -0.000000554 43 1 -0.000000890 -0.000001383 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 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 0.000000027 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= -8.19D-12 DEPred=-4.56D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.75103778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06402 0.00000 0.00000 0.00005 0.00005 0.06407 D82 -3.07651 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.056172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194135 7.364221 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708090 5.018056 6 7 0 4.878219 6.224137 1.533839 7 7 0 4.822155 8.232168 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900215 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926184 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830643 13 6 0 4.437064 7.514193 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145938 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554576 8.056642 2.294448 18 6 0 0.537565 9.448277 2.270506 19 6 0 1.343657 10.155485 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083642 6.438358 12.146934 27 6 0 0.721002 6.909011 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744414 9.176052 12.536863 30 6 0 1.106480 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052645 8.090688 0.489254 33 1 0 4.634909 5.108476 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148503 9.934285 1.583055 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216642 5.374965 12.012066 39 1 0 0.571520 6.221786 14.214445 40 1 0 0.611015 10.235973 12.695434 41 1 0 1.258775 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850458 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626544 11.545924 11.681449 11.607926 11 C 7.236776 5.126657 4.672858 4.576509 5.108091 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248344 5.769797 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560756 4.408101 4.360442 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850644 8.384961 7.272604 7.203087 27 C 6.038812 12.026949 9.400578 8.610375 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548018 10.504362 10.525684 10.457119 32 H 8.269673 5.376546 5.225230 5.589633 6.057193 33 H 5.027574 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877338 8.762895 7.110750 7.027191 39 H 6.720496 12.876459 10.421465 9.388045 9.293861 40 H 7.134598 11.671300 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925741 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636003 12.033282 16 C 4.138336 3.715570 3.436121 5.578506 12.897952 17 C 4.757152 4.279738 4.388881 6.619449 13.694264 18 C 5.457018 4.463549 4.867877 6.859764 13.674862 19 C 5.527072 4.017106 4.465789 6.152013 12.902413 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697706 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784574 13.123193 35 H 6.247845 5.344956 5.864171 7.792328 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132004 10.507776 9.416229 4.059949 5.615693 39 H 13.391991 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152480 10.535393 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745915 25 C 10.326077 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102647 7.267930 8.220965 27 C 12.702960 11.331432 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430289 9.852461 8.139245 7.309608 8.353235 39 H 13.576362 12.119834 10.213311 9.408431 10.341699 40 H 12.356167 11.481124 9.143453 8.407709 8.940531 41 H 9.922946 9.026638 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849803 9.096237 8.427993 7.404188 26 C 8.959506 9.998511 10.339324 9.741497 8.707825 27 C 10.184029 11.161036 11.412170 10.768731 9.792247 28 C 10.425582 11.301446 11.383111 10.643801 9.750551 29 C 9.494488 10.305152 10.272048 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784322 12.612903 12.634184 11.874111 11.033894 32 H 4.728090 4.846907 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842492 3.900731 2.686903 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995271 10.102565 10.580690 10.073333 8.995898 39 H 11.058748 12.060402 12.372108 11.771784 10.783481 40 H 9.913768 10.627002 10.454902 9.577577 8.820743 41 H 7.513685 8.311049 8.231239 7.365329 6.487563 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928652 11.474389 10.772802 9.401825 34 H 8.946702 10.225815 10.607213 9.789515 8.447905 35 H 11.195321 12.224247 12.143865 11.016266 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260328 9.410270 9.523972 8.513087 7.227750 43 H 7.752970 9.007004 9.373229 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352894 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828269 37 H 6.580261 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314621 8.853689 11.463651 39 H 2.665394 14.558645 11.651422 11.032376 13.185336 40 H 2.667071 13.165149 11.392688 10.308440 11.142390 41 H 4.583000 10.754404 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425854 10.337545 8.855289 43 H 3.371978 6.051332 7.701044 9.821665 9.108220 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739918 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758184246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406267904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2591 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001109 -0.000000243 -0.000000521 2 9 -0.000001803 0.000002718 0.000000656 3 9 0.000000891 -0.000000011 0.000000341 4 8 -0.000001565 0.000000054 -0.000000584 5 1 -0.000001715 0.000000651 -0.000000330 6 7 -0.000002448 -0.000000334 -0.000001185 7 7 -0.000000933 -0.000000604 -0.000000652 8 7 -0.000001273 -0.000000730 -0.000000872 9 7 0.000000655 -0.000000278 0.000000064 10 7 0.000003697 -0.000000759 0.000001062 11 6 -0.000001676 -0.000000353 -0.000000870 12 6 -0.000002164 -0.000000546 -0.000001096 13 6 -0.000000691 -0.000000896 -0.000000693 14 6 -0.000000703 0.000000023 -0.000000291 15 6 -0.000000531 0.000000639 0.000000171 16 6 -0.000001251 0.000001428 0.000000210 17 6 -0.000001138 0.000002095 0.000000589 18 6 -0.000000299 0.000002034 0.000000936 19 6 0.000000367 0.000001464 0.000000820 20 6 0.000000254 0.000000703 0.000000486 21 6 0.000000018 -0.000000169 -0.000000126 22 6 -0.000000079 -0.000000217 -0.000000081 23 6 -0.000000486 -0.000000364 -0.000000432 24 6 0.000000406 -0.000000387 0.000000012 25 6 0.000001110 -0.000000436 0.000000197 26 6 0.000000897 -0.000000598 0.000000054 27 6 0.000001548 -0.000000655 0.000000290 28 6 0.000002456 -0.000000631 0.000000649 29 6 0.000002674 -0.000000477 0.000000818 30 6 0.000002009 -0.000000415 0.000000575 31 6 0.000003127 -0.000000692 0.000000898 32 1 -0.000001651 -0.000000218 -0.000000764 33 1 -0.000002580 -0.000000648 -0.000001333 34 1 -0.000001927 0.000001424 -0.000000035 35 1 -0.000000205 0.000002653 0.000001271 36 1 0.000000690 -0.000000187 0.000000181 37 1 -0.000000847 -0.000000422 -0.000000545 38 1 0.000000212 -0.000000645 -0.000000237 39 1 0.000001393 -0.000000775 0.000000155 40 1 0.000003358 -0.000000435 0.000001101 41 1 0.000002165 -0.000000297 0.000000703 42 1 0.000000014 -0.000001086 -0.000000549 43 1 -0.000000868 -0.000001377 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 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= 1.27D-11 DEPred=-6.06D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.42226036D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00004 -0.00004 0.06403 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.475587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233542 5.343869 7.762156 2 9 0 -0.194145 7.364205 1.411654 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755043 5.899291 5.089554 5 1 0 1.811862 5.708084 5.018061 6 7 0 4.878221 6.224146 1.533833 7 7 0 4.822150 8.232177 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900222 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928102 7.576318 1.427610 12 6 0 4.727047 6.045463 2.830638 13 6 0 4.437069 7.514200 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145942 16 6 0 1.276685 7.346060 3.235625 17 6 0 0.554567 8.056629 2.294459 18 6 0 0.537550 9.448265 2.270517 19 6 0 1.343643 10.155476 3.146265 20 6 0 2.095165 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795485 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083604 6.438356 12.146923 27 6 0 0.720959 6.909009 13.395066 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744449 9.176056 12.536869 30 6 0 1.106518 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881317 32 1 0 5.052633 8.090698 0.489248 33 1 0 4.634923 5.108484 3.351427 34 1 0 1.258519 6.267430 3.203582 35 1 0 -0.148525 9.934269 1.583070 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646900 4.628550 9.985836 38 1 0 1.216572 5.374960 12.012050 39 1 0 0.571446 6.221782 14.214425 40 1 0 0.611079 10.235981 12.695447 41 1 0 1.258844 9.376378 10.469788 42 1 0 4.715253 8.544910 5.033076 43 1 0 5.022917 6.850468 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473518 4.011169 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236779 5.126662 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851541 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415287 6.560757 4.408102 4.360438 24 C 2.557224 8.556802 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300105 26 C 4.663309 10.850615 8.384963 7.272604 7.203078 27 C 6.038812 12.026920 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062251 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548001 10.504361 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877298 8.762900 7.110750 7.027177 39 H 6.720497 12.876421 10.421468 9.388045 9.293849 40 H 7.134599 11.671310 8.200167 9.014048 8.993663 41 H 4.954032 9.392008 5.925736 6.578424 6.594205 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897941 17 C 4.757156 4.279741 4.388884 6.619442 13.694249 18 C 5.457021 4.463551 4.867879 6.859756 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993357 1.333174 6.837658 25 C 10.265078 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440827 9.440284 3.704946 4.818495 27 C 12.587324 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814801 10.088127 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123183 35 H 6.247849 5.344960 5.864174 7.792318 14.363481 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685707 38 H 11.132018 10.507791 9.416248 4.059951 5.615693 39 H 13.392003 12.562764 11.560995 5.803239 3.480454 40 H 12.604957 11.152469 10.535383 4.841802 3.482092 41 H 10.143360 8.746117 8.096092 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991300 6.140951 7.020058 26 C 11.444598 10.011104 8.102661 7.267932 8.220956 27 C 12.702967 11.331442 9.338071 8.525688 9.415425 28 C 12.949201 11.759850 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495575 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518608 5.651500 6.784375 38 H 11.430302 9.852478 8.139267 7.309611 8.353223 39 H 13.576372 12.119848 10.213328 9.408433 10.341688 40 H 12.356158 11.481118 9.143442 8.407706 8.940532 41 H 9.922936 9.026629 6.719715 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081477 5.487699 4.281427 23 C 6.429807 7.627408 8.222198 7.786725 6.640631 24 C 6.543786 7.632532 7.996968 7.391717 6.289234 25 C 7.848477 8.849791 9.096225 8.427984 7.404183 26 C 8.959489 9.998487 10.339301 9.741481 8.707817 27 C 10.184012 11.161013 11.412145 10.768714 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784312 12.612889 12.634168 11.874098 11.033887 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037068 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286101 8.491302 9.164413 8.798784 7.666211 38 H 8.995248 10.102533 10.580659 10.073312 8.995887 39 H 11.058726 12.060371 12.372077 11.771763 10.783470 40 H 9.913773 10.627009 10.454906 9.577578 8.820742 41 H 7.513696 8.311062 8.231251 7.365336 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633205 5.290975 6.669681 7.266769 8.715782 34 H 3.878635 4.599909 6.240407 6.583534 7.951012 35 H 6.010248 7.079621 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065002 43 H 2.813103 3.526461 5.232353 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425169 13.664550 13.857842 12.840701 11.518348 33 H 9.578162 10.928664 11.474395 10.772802 9.401824 34 H 8.946685 10.225799 10.607204 9.789516 8.447907 35 H 11.195292 12.224216 12.143846 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410284 9.523976 8.513080 7.227742 43 H 7.752992 9.007024 9.373238 8.572307 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352873 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098549 38 H 4.566917 12.444499 9.314640 8.853664 11.463612 39 H 2.665394 14.558653 11.651438 11.032354 13.185297 40 H 2.667071 13.165141 11.392684 10.308447 11.142394 41 H 4.583000 10.754394 8.960127 7.903373 9.014749 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530858 6.313335 4.946026 4.292162 0.000000 41 H 4.103933 4.788180 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425879 10.337565 8.855275 43 H 3.371978 6.051340 7.701078 9.821692 9.108208 41 42 43 41 H 0.000000 42 H 6.495840 0.000000 43 H 6.739899 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758971495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407055180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3047 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2481 2403. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000258 -0.000000585 2 9 -0.000001803 0.000002736 0.000000679 3 9 0.000000863 -0.000000017 0.000000331 4 8 -0.000001573 0.000000080 -0.000000579 5 1 -0.000001705 0.000000668 -0.000000346 6 7 -0.000002464 -0.000000381 -0.000001115 7 7 -0.000000935 -0.000000540 -0.000000660 8 7 -0.000001257 -0.000000699 -0.000000839 9 7 0.000000634 -0.000000284 0.000000139 10 7 0.000003692 -0.000000759 0.000001077 11 6 -0.000001674 -0.000000369 -0.000000822 12 6 -0.000002173 -0.000000600 -0.000001192 13 6 -0.000000653 -0.000000869 -0.000000730 14 6 -0.000000701 -0.000000103 -0.000000305 15 6 -0.000000591 0.000000782 0.000000106 16 6 -0.000001278 0.000001397 0.000000213 17 6 -0.000001114 0.000002037 0.000000604 18 6 -0.000000286 0.000002099 0.000000935 19 6 0.000000415 0.000001333 0.000000876 20 6 0.000000264 0.000000743 0.000000469 21 6 0.000000013 -0.000000152 -0.000000047 22 6 -0.000000075 -0.000000193 -0.000000166 23 6 -0.000000526 -0.000000356 -0.000000337 24 6 0.000000425 -0.000000367 -0.000000046 25 6 0.000001111 -0.000000478 0.000000213 26 6 0.000000903 -0.000000584 0.000000058 27 6 0.000001578 -0.000000691 0.000000263 28 6 0.000002445 -0.000000600 0.000000656 29 6 0.000002660 -0.000000482 0.000000794 30 6 0.000001989 -0.000000394 0.000000594 31 6 0.000003139 -0.000000689 0.000000889 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002571 -0.000000640 -0.000001345 34 1 -0.000001917 0.000001421 -0.000000041 35 1 -0.000000205 0.000002659 0.000001255 36 1 0.000000704 -0.000000189 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000226 -0.000000637 -0.000000236 39 1 0.000001403 -0.000000774 0.000000165 40 1 0.000003347 -0.000000440 0.000001100 41 1 0.000002153 -0.000000301 0.000000695 42 1 -0.000000002 -0.000001091 -0.000000548 43 1 -0.000000887 -0.000001385 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001151 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 0.000000013 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= 2.09D-11 DEPred=-3.48D-12 R=-6.02D+00 Trust test=-6.02D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.67900706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. 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 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06403 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07650 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.081312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169708 15.926183 11 6 0 4.928108 7.576310 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537564 9.448277 2.270508 19 6 0 1.343656 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083640 6.438358 12.146933 27 6 0 0.720999 6.909011 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744416 9.176052 12.536863 30 6 0 1.106482 8.695391 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489253 33 1 0 4.634910 5.108477 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934284 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216638 5.374965 12.012066 39 1 0 0.571516 6.221786 14.214444 40 1 0 0.611019 10.235974 12.695435 41 1 0 1.258779 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850642 8.384961 7.272604 7.203087 27 C 6.038812 12.026946 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877335 8.762895 7.110750 7.027190 39 H 6.720496 12.876457 10.421465 9.388045 9.293860 40 H 7.134599 11.671300 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440273 3.704945 4.818495 27 C 12.587316 11.656080 10.704381 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132005 10.507777 9.416231 4.059949 5.615693 39 H 13.391992 12.562753 11.560981 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011094 8.102648 7.267930 8.220964 27 C 12.702961 11.331433 9.338059 8.525687 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852462 8.139247 7.309608 8.353234 39 H 13.576363 12.119835 10.213312 9.408431 10.341699 40 H 12.356166 11.481124 9.143452 8.407709 8.940530 41 H 9.922946 9.026637 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391724 6.289237 25 C 7.848484 8.849801 9.096236 8.427993 7.404188 26 C 8.959505 9.998509 10.339323 9.741496 8.707825 27 C 10.184027 11.161035 11.412168 10.768730 9.792246 28 C 10.425581 11.301445 11.383109 10.643800 9.750551 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634182 11.874109 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995270 10.102563 10.580688 10.073331 8.995897 39 H 11.058747 12.060400 12.372106 11.771783 10.783480 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513685 8.311049 8.231239 7.365329 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518352 33 H 9.578150 10.928653 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607212 9.789515 8.447905 35 H 11.195319 12.224244 12.143863 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260329 9.410271 9.523972 8.513087 7.227750 43 H 7.752972 9.007005 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352892 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098560 38 H 4.566918 12.444489 9.314622 8.853687 11.463648 39 H 2.665394 14.558645 11.651423 11.032375 13.185333 40 H 2.667071 13.165149 11.392688 10.308440 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425856 10.337546 8.855289 43 H 3.371978 6.051333 7.701047 9.821667 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758144697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406228360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2124 386. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000237 -0.000000528 2 9 -0.000001807 0.000002716 0.000000656 3 9 0.000000898 -0.000000008 0.000000350 4 8 -0.000001565 0.000000066 -0.000000584 5 1 -0.000001711 0.000000656 -0.000000332 6 7 -0.000002448 -0.000000339 -0.000001178 7 7 -0.000000933 -0.000000593 -0.000000655 8 7 -0.000001269 -0.000000725 -0.000000873 9 7 0.000000649 -0.000000281 0.000000083 10 7 0.000003696 -0.000000758 0.000001066 11 6 -0.000001676 -0.000000357 -0.000000862 12 6 -0.000002167 -0.000000554 -0.000001106 13 6 -0.000000689 -0.000000891 -0.000000692 14 6 -0.000000710 -0.000000009 -0.000000308 15 6 -0.000000532 0.000000661 0.000000174 16 6 -0.000001253 0.000001415 0.000000206 17 6 -0.000001132 0.000002088 0.000000594 18 6 -0.000000294 0.000002053 0.000000939 19 6 0.000000383 0.000001433 0.000000838 20 6 0.000000235 0.000000712 0.000000464 21 6 0.000000018 -0.000000165 -0.000000103 22 6 -0.000000076 -0.000000218 -0.000000100 23 6 -0.000000488 -0.000000365 -0.000000423 24 6 0.000000410 -0.000000378 0.000000002 25 6 0.000001109 -0.000000440 0.000000199 26 6 0.000000899 -0.000000597 0.000000048 27 6 0.000001551 -0.000000660 0.000000289 28 6 0.000002456 -0.000000629 0.000000648 29 6 0.000002673 -0.000000474 0.000000815 30 6 0.000002008 -0.000000417 0.000000573 31 6 0.000003128 -0.000000692 0.000000899 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002579 -0.000000646 -0.000001335 34 1 -0.000001926 0.000001425 -0.000000034 35 1 -0.000000210 0.000002653 0.000001264 36 1 0.000000692 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000420 -0.000000547 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001394 -0.000000775 0.000000157 40 1 0.000003356 -0.000000435 0.000001101 41 1 0.000002163 -0.000000298 0.000000703 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000870 -0.000001380 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000011 Search for a local minimum. Step number 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= 8.64D-12 DEPred=-3.08D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.60465367D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.163949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411652 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811860 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464208 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514199 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346062 3.235624 17 6 0 0.554568 8.056631 2.294457 18 6 0 0.537552 9.448267 2.270515 19 6 0 1.343645 10.155478 3.146265 20 6 0 2.095167 9.442861 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083609 6.438356 12.146925 27 6 0 0.720966 6.909010 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744444 9.176056 12.536868 30 6 0 1.106512 8.695394 11.293637 31 6 0 0.174142 8.771630 14.881318 32 1 0 5.052635 8.090697 0.489249 33 1 0 4.634920 5.108483 3.351428 34 1 0 1.258519 6.267432 3.203580 35 1 0 -0.148522 9.934272 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216582 5.374961 12.012052 39 1 0 0.571457 6.221783 14.214428 40 1 0 0.611069 10.235980 12.695445 41 1 0 1.258834 9.376377 10.469786 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850620 8.384963 7.272604 7.203079 27 C 6.038812 12.026924 9.400579 8.610376 8.532674 28 C 6.743294 12.239104 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548003 10.504362 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086394 38 H 4.369988 10.877304 8.762899 7.110750 7.027179 39 H 6.720497 12.876427 10.421467 9.388045 9.293851 40 H 7.134599 11.671308 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388883 6.619443 13.694251 18 C 5.457021 4.463551 4.867879 6.859757 13.674847 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440282 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247849 5.344959 5.864173 7.792320 14.363484 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507789 9.416245 4.059951 5.615693 39 H 13.392001 12.562762 11.560993 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746119 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789346 7.190229 5.611643 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102659 7.267931 8.220957 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569900 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430300 9.852475 8.139264 7.309611 8.353225 39 H 13.576371 12.119846 10.213326 9.408433 10.341690 40 H 12.356160 11.481119 9.143444 8.407707 8.940532 41 H 9.922938 9.026630 6.719718 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487699 4.281428 23 C 6.429808 7.627410 8.222199 7.786726 6.640631 24 C 6.543787 7.632533 7.996970 7.391718 6.289234 25 C 7.848478 8.849793 9.096227 8.427985 7.404184 26 C 8.959492 9.998491 10.339304 9.741483 8.707818 27 C 10.184014 11.161016 11.412149 10.768717 9.792239 28 C 10.425574 11.301435 11.383098 10.643791 9.750546 29 C 9.494488 10.305151 10.272044 9.460535 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612891 12.634170 11.874100 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491303 9.164414 8.798785 7.666211 38 H 8.995251 10.102538 10.580664 10.073315 8.995889 39 H 11.058729 12.060376 12.372082 11.771766 10.783471 40 H 9.913772 10.627008 10.454905 9.577577 8.820742 41 H 7.513694 8.311060 8.231249 7.365335 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715781 34 H 3.878635 4.599910 6.240408 6.583535 7.951013 35 H 6.010249 7.079621 9.171223 8.915224 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664550 13.857842 12.840702 11.518349 33 H 9.578160 10.928662 11.474394 10.772802 9.401824 34 H 8.946688 10.225801 10.607205 9.789516 8.447907 35 H 11.195296 12.224221 12.143848 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260341 9.410282 9.523976 8.513081 7.227744 43 H 7.752989 9.007021 9.373237 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572829 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292049 6.988259 10.098551 38 H 4.566917 12.444498 9.314637 8.853668 11.463618 39 H 2.665394 14.558652 11.651436 11.032357 13.185303 40 H 2.667071 13.165142 11.392684 10.308446 11.142393 41 H 4.583000 10.754395 8.960128 7.903372 9.014747 42 H 10.847164 4.578919 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425875 10.337562 8.855277 43 H 3.371978 6.051339 7.701073 9.821688 9.108210 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758828427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406912109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2336. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2869 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2336. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2365 1811. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001081 -0.000000252 -0.000000575 2 9 -0.000001807 0.000002730 0.000000671 3 9 0.000000872 -0.000000012 0.000000337 4 8 -0.000001574 0.000000082 -0.000000578 5 1 -0.000001706 0.000000664 -0.000000345 6 7 -0.000002462 -0.000000375 -0.000001126 7 7 -0.000000935 -0.000000550 -0.000000657 8 7 -0.000001258 -0.000000700 -0.000000843 9 7 0.000000636 -0.000000283 0.000000134 10 7 0.000003692 -0.000000758 0.000001077 11 6 -0.000001674 -0.000000369 -0.000000829 12 6 -0.000002172 -0.000000592 -0.000001179 13 6 -0.000000656 -0.000000871 -0.000000724 14 6 -0.000000702 -0.000000093 -0.000000307 15 6 -0.000000581 0.000000768 0.000000118 16 6 -0.000001273 0.000001395 0.000000216 17 6 -0.000001115 0.000002045 0.000000604 18 6 -0.000000287 0.000002100 0.000000935 19 6 0.000000413 0.000001344 0.000000873 20 6 0.000000251 0.000000736 0.000000460 21 6 0.000000013 -0.000000151 -0.000000050 22 6 -0.000000075 -0.000000201 -0.000000162 23 6 -0.000000522 -0.000000359 -0.000000350 24 6 0.000000424 -0.000000366 -0.000000043 25 6 0.000001111 -0.000000472 0.000000212 26 6 0.000000902 -0.000000587 0.000000061 27 6 0.000001574 -0.000000682 0.000000268 28 6 0.000002445 -0.000000604 0.000000657 29 6 0.000002661 -0.000000484 0.000000800 30 6 0.000001991 -0.000000394 0.000000593 31 6 0.000003140 -0.000000692 0.000000882 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001344 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000206 0.000002657 0.000001256 36 1 0.000000702 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000225 -0.000000638 -0.000000237 39 1 0.000001402 -0.000000774 0.000000163 40 1 0.000003349 -0.000000440 0.000001100 41 1 0.000002154 -0.000000301 0.000000696 42 1 -0.000000000 -0.000001092 -0.000000549 43 1 -0.000000886 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000009 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -2.82D-11 DEPred=-2.16D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.98631213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05474 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.689642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364219 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533837 7 7 0 4.822155 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576310 1.427614 12 6 0 4.727041 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294451 18 6 0 0.537563 9.448276 2.270509 19 6 0 1.343655 10.155483 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083636 6.438358 12.146932 27 6 0 0.720995 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593656 29 6 0 0.744419 9.176052 12.536863 30 6 0 1.106485 8.695392 11.293632 31 6 0 0.174148 8.771628 14.881321 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216631 5.374964 12.012064 39 1 0 0.571509 6.221785 14.214442 40 1 0 0.611024 10.235975 12.695436 41 1 0 1.258785 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850460 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485005 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850639 8.384962 7.272604 7.203086 27 C 6.038812 12.026944 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877332 8.762896 7.110750 7.027189 39 H 6.720497 12.876453 10.421465 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463549 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273089 10.440819 9.440275 3.704945 4.818495 27 C 12.587317 11.656080 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507778 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614227 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978224 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430291 9.852464 8.139249 7.309608 8.353233 39 H 13.576364 12.119836 10.213314 9.408432 10.341697 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627416 8.222205 7.786730 6.640634 24 C 6.543791 7.632540 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096235 8.427992 7.404187 26 C 8.959504 9.998507 10.339320 9.741494 8.707824 27 C 10.184026 11.161032 11.412165 10.768728 9.792245 28 C 10.425580 11.301444 11.383108 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634181 11.874108 11.033893 32 H 4.728090 4.846908 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491310 9.164421 8.798790 7.666214 38 H 8.995268 10.102560 10.580685 10.073329 8.995896 39 H 11.058745 12.060397 12.372103 11.771781 10.783479 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951018 35 H 6.010251 7.079626 9.171230 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928654 11.474390 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195316 12.224241 12.143861 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410272 9.523973 8.513086 7.227749 43 H 7.752974 9.007007 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352890 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988264 10.098559 38 H 4.566918 12.444490 9.314624 8.853685 11.463644 39 H 2.665394 14.558646 11.651425 11.032373 13.185329 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754402 8.960134 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425858 10.337548 8.855287 43 H 3.371978 6.051334 7.701050 9.821670 9.108219 41 42 43 41 H 0.000000 42 H 6.495858 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758214194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406297860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 959 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2416 1983. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000238 -0.000000535 2 9 -0.000001807 0.000002718 0.000000658 3 9 0.000000898 -0.000000006 0.000000351 4 8 -0.000001566 0.000000069 -0.000000583 5 1 -0.000001709 0.000000657 -0.000000334 6 7 -0.000002451 -0.000000344 -0.000001170 7 7 -0.000000934 -0.000000586 -0.000000655 8 7 -0.000001267 -0.000000721 -0.000000871 9 7 0.000000646 -0.000000281 0.000000090 10 7 0.000003696 -0.000000759 0.000001067 11 6 -0.000001676 -0.000000358 -0.000000856 12 6 -0.000002168 -0.000000561 -0.000001115 13 6 -0.000000686 -0.000000888 -0.000000697 14 6 -0.000000710 -0.000000022 -0.000000309 15 6 -0.000000538 0.000000675 0.000000167 16 6 -0.000001256 0.000001414 0.000000207 17 6 -0.000001128 0.000002081 0.000000596 18 6 -0.000000294 0.000002060 0.000000938 19 6 0.000000387 0.000001419 0.000000843 20 6 0.000000234 0.000000714 0.000000460 21 6 0.000000017 -0.000000163 -0.000000095 22 6 -0.000000075 -0.000000216 -0.000000110 23 6 -0.000000493 -0.000000366 -0.000000411 24 6 0.000000412 -0.000000376 -0.000000005 25 6 0.000001109 -0.000000445 0.000000201 26 6 0.000000900 -0.000000596 0.000000048 27 6 0.000001554 -0.000000665 0.000000285 28 6 0.000002454 -0.000000625 0.000000649 29 6 0.000002672 -0.000000474 0.000000811 30 6 0.000002006 -0.000000415 0.000000574 31 6 0.000003129 -0.000000690 0.000000900 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002577 -0.000000646 -0.000001337 34 1 -0.000001925 0.000001425 -0.000000035 35 1 -0.000000210 0.000002653 0.000001263 36 1 0.000000693 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000419 -0.000000547 38 1 0.000000214 -0.000000642 -0.000000237 39 1 0.000001395 -0.000000775 0.000000158 40 1 0.000003355 -0.000000436 0.000001101 41 1 0.000002162 -0.000000299 0.000000702 42 1 0.000000009 -0.000001088 -0.000000550 43 1 -0.000000872 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= 1.14D-11 DEPred=-1.69D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.50934950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07647 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.279441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411650 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045461 2.830640 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056632 2.294456 18 6 0 0.537553 9.448268 2.270514 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083613 6.438356 12.146926 27 6 0 0.720970 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593654 29 6 0 0.744440 9.176055 12.536867 30 6 0 1.106509 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216589 5.374961 12.012054 39 1 0 0.571464 6.221783 14.214430 40 1 0 0.611063 10.235979 12.695444 41 1 0 1.258828 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556805 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026927 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877308 8.762899 7.110750 7.027180 39 H 6.720497 12.876430 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527073 4.017107 4.465790 6.152008 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354486 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119184 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416244 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604958 11.152471 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972131 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309610 8.353226 39 H 13.576370 12.119845 10.213324 9.408433 10.341691 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786727 6.640631 24 C 6.543787 7.632534 7.996970 7.391719 6.289234 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959493 9.998493 10.339306 9.741485 8.707819 27 C 10.184016 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102541 10.580666 10.073317 8.995890 39 H 11.058731 12.060378 12.372084 11.771768 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231247 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195298 12.224223 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260340 9.410280 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352878 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444497 9.314635 8.853670 11.463621 39 H 2.665394 14.558651 11.651434 11.032359 13.185306 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855278 43 H 3.371978 6.051338 7.701070 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758748872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406832552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2687 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2648 2438. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000250 -0.000000570 2 9 -0.000001807 0.000002727 0.000000668 3 9 0.000000876 -0.000000011 0.000000339 4 8 -0.000001573 0.000000081 -0.000000578 5 1 -0.000001706 0.000000663 -0.000000343 6 7 -0.000002461 -0.000000371 -0.000001132 7 7 -0.000000934 -0.000000555 -0.000000656 8 7 -0.000001259 -0.000000702 -0.000000845 9 7 0.000000637 -0.000000283 0.000000129 10 7 0.000003692 -0.000000758 0.000001077 11 6 -0.000001674 -0.000000369 -0.000000833 12 6 -0.000002171 -0.000000587 -0.000001171 13 6 -0.000000659 -0.000000873 -0.000000720 14 6 -0.000000703 -0.000000085 -0.000000307 15 6 -0.000000576 0.000000757 0.000000124 16 6 -0.000001270 0.000001397 0.000000215 17 6 -0.000001117 0.000002049 0.000000604 18 6 -0.000000289 0.000002096 0.000000934 19 6 0.000000411 0.000001355 0.000000870 20 6 0.000000247 0.000000732 0.000000460 21 6 0.000000014 -0.000000152 -0.000000055 22 6 -0.000000075 -0.000000204 -0.000000157 23 6 -0.000000518 -0.000000360 -0.000000358 24 6 0.000000422 -0.000000366 -0.000000039 25 6 0.000001111 -0.000000469 0.000000211 26 6 0.000000901 -0.000000588 0.000000061 27 6 0.000001571 -0.000000677 0.000000270 28 6 0.000002446 -0.000000606 0.000000657 29 6 0.000002662 -0.000000485 0.000000803 30 6 0.000001993 -0.000000396 0.000000592 31 6 0.000003141 -0.000000694 0.000000878 32 1 -0.000001650 -0.000000215 -0.000000758 33 1 -0.000002572 -0.000000642 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000041 35 1 -0.000000207 0.000002656 0.000001256 36 1 0.000000701 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000223 -0.000000639 -0.000000237 39 1 0.000001401 -0.000000774 0.000000162 40 1 0.000003350 -0.000000440 0.000001099 41 1 0.000002155 -0.000000301 0.000000697 42 1 0.000000001 -0.000001092 -0.000000549 43 1 -0.000000884 -0.000001383 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 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= -2.41D-11 DEPred=-1.28D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.13192969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 -0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.649436D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018058 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464210 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130811 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514195 4.849670 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235620 17 6 0 0.554573 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083633 6.438358 12.146931 27 6 0 0.720992 6.909010 13.395075 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744422 9.176053 12.536864 30 6 0 1.106488 8.695392 11.293633 31 6 0 0.174147 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489252 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258517 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583060 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646890 4.628551 9.985835 38 1 0 1.216626 5.374964 12.012063 39 1 0 0.571503 6.221785 14.214440 40 1 0 0.611029 10.235975 12.695437 41 1 0 1.258791 9.376373 10.469777 42 1 0 4.715252 8.544904 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236777 5.126659 4.672856 4.576510 5.108091 12 C 5.570425 5.288734 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330386 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670962 4.151623 2.852399 2.983515 23 C 1.677479 8.415295 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850637 8.384962 7.272604 7.203085 27 C 6.038812 12.026941 9.400578 8.610376 8.532679 28 C 6.743293 12.239113 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062254 8.381060 8.348571 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548013 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671937 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877328 8.762896 7.110750 7.027188 39 H 6.720497 12.876450 10.421466 9.388045 9.293858 40 H 7.134599 11.671302 8.200171 9.014048 8.993658 41 H 4.954032 9.391994 5.925740 6.578423 6.594197 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859761 13.674857 19 C 5.527073 4.017106 4.465789 6.152011 12.902409 20 C 4.936584 3.326946 3.467593 5.038951 12.099152 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454948 7.935404 6.808961 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273090 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123190 35 H 6.247846 5.344957 5.864171 7.792325 14.363497 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416234 4.059950 5.615693 39 H 13.391994 12.562755 11.560983 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746127 8.096101 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611641 4.708012 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745913 25 C 10.326078 9.035673 6.991297 6.140951 7.020061 26 C 11.444592 10.011096 8.102651 7.267930 8.220963 27 C 12.702962 11.331435 9.338062 8.525687 9.415431 28 C 12.949201 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948636 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790410 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852465 8.139251 7.309609 8.353232 39 H 13.576364 12.119837 10.213315 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719727 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996975 7.391722 6.289236 25 C 7.848483 8.849799 9.096234 8.427991 7.404187 26 C 8.959502 9.998505 10.339318 9.741493 8.707823 27 C 10.184024 11.161030 11.412163 10.768727 9.792244 28 C 10.425580 11.301443 11.383106 10.643798 9.750549 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784319 12.612899 12.634179 11.874107 11.033892 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798789 7.666213 38 H 8.995266 10.102557 10.580683 10.073327 8.995895 39 H 11.058743 12.060394 12.372101 11.771779 10.783478 40 H 9.913769 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311051 8.231241 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240412 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915231 9.955944 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051513 5.869763 7.064999 43 H 2.813102 3.526459 5.232347 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928655 11.474391 10.772802 9.401825 34 H 8.946698 10.225811 10.607210 9.789515 8.447905 35 H 11.195313 12.224239 12.143859 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260332 9.410273 9.523973 8.513086 7.227749 43 H 7.752976 9.007009 9.373232 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352888 5.625585 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444491 9.314626 8.853683 11.463641 39 H 2.665394 14.558647 11.651426 11.032371 13.185326 40 H 2.667071 13.165147 11.392687 10.308441 11.142389 41 H 4.583000 10.754401 8.960133 7.903364 9.014738 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425860 10.337549 8.855286 43 H 3.371978 6.051335 7.701052 9.821672 9.108218 41 42 43 41 H 0.000000 42 H 6.495856 0.000000 43 H 6.739914 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758283186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406366854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000018 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 -0.000000251 -0.000000582 2 9 -0.000001800 0.000002728 0.000000675 3 9 0.000000916 -0.000000003 0.000000362 4 8 -0.000001544 0.000000078 -0.000000581 5 1 -0.000001732 0.000000655 -0.000000334 6 7 -0.000002451 -0.000000346 -0.000001173 7 7 -0.000000937 -0.000000589 -0.000000649 8 7 -0.000001265 -0.000000713 -0.000000872 9 7 0.000000638 -0.000000218 0.000000106 10 7 0.000003702 -0.000000769 0.000001041 11 6 -0.000001676 -0.000000359 -0.000000854 12 6 -0.000002169 -0.000000558 -0.000001115 13 6 -0.000000686 -0.000000897 -0.000000714 14 6 -0.000000675 -0.000000040 -0.000000367 15 6 -0.000000560 0.000000716 0.000000153 16 6 -0.000001276 0.000001394 0.000000196 17 6 -0.000001106 0.000002153 0.000000598 18 6 -0.000000217 0.000002196 0.000001019 19 6 0.000000357 0.000001062 0.000000823 20 6 0.000000155 0.000000862 0.000000377 21 6 0.000000036 -0.000000143 -0.000000142 22 6 -0.000000091 -0.000000266 -0.000000076 23 6 -0.000000506 -0.000000372 -0.000000367 24 6 0.000000408 -0.000000412 0.000000026 25 6 0.000001106 -0.000000437 0.000000210 26 6 0.000000899 -0.000000595 0.000000042 27 6 0.000001560 -0.000000721 0.000000272 28 6 0.000002464 -0.000000640 0.000000615 29 6 0.000002682 -0.000000442 0.000000768 30 6 0.000002012 -0.000000422 0.000000562 31 6 0.000003096 -0.000000645 0.000001015 32 1 -0.000001651 -0.000000218 -0.000000761 33 1 -0.000002576 -0.000000650 -0.000001336 34 1 -0.000001923 0.000001420 -0.000000034 35 1 -0.000000201 0.000002633 0.000001279 36 1 0.000000692 -0.000000150 0.000000186 37 1 -0.000000849 -0.000000432 -0.000000538 38 1 0.000000211 -0.000000643 -0.000000238 39 1 0.000001388 -0.000000776 0.000000168 40 1 0.000003356 -0.000000426 0.000001111 41 1 0.000002165 -0.000000298 0.000000705 42 1 0.000000007 -0.000001080 -0.000000544 43 1 -0.000000872 -0.000001386 -0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003702 RMS 0.000001152 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 0.000000028 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 Trust test= 0.00D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.01459515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 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3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00003 -0.00003 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 -0.00004 0.06402 D82 -3.07647 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.959440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343868 7.762157 2 9 0 -0.194149 7.364201 1.411659 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811867 5.708083 5.018063 6 7 0 4.878221 6.224149 1.533831 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230545 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169714 15.926175 11 6 0 4.928100 7.576321 1.427607 12 6 0 4.727049 6.045465 2.830636 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235628 17 6 0 0.554564 8.056626 2.294462 18 6 0 0.537545 9.448262 2.270520 19 6 0 1.343639 10.155473 3.146267 20 6 0 2.095165 9.442859 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083593 6.438355 12.146921 27 6 0 0.720948 6.909009 13.395063 28 6 0 0.549526 8.281514 13.593652 29 6 0 0.744458 9.176058 12.536870 30 6 0 1.106528 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881316 32 1 0 5.052629 8.090702 0.489246 33 1 0 4.634926 5.108486 3.351425 34 1 0 1.258520 6.267428 3.203585 35 1 0 -0.148531 9.934265 1.583075 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646903 4.628549 9.985837 38 1 0 1.216553 5.374959 12.012045 39 1 0 0.571426 6.221782 14.214420 40 1 0 0.611095 10.235983 12.695449 41 1 0 1.258863 9.376379 10.469792 42 1 0 4.715254 8.544912 5.033074 43 1 0 5.022920 6.850470 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439235 4.154103 4.669982 7 N 6.485008 5.219812 3.473516 4.011168 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713875 4.189951 4.253850 10 N 9.320866 14.626519 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983513 23 C 1.677479 8.415283 6.560758 4.408102 4.360437 24 C 2.557224 8.556798 6.030004 4.879617 4.868849 25 C 3.983334 9.784014 7.036722 6.335833 6.300104 26 C 4.663309 10.850606 8.384965 7.272604 7.203075 27 C 6.038812 12.026911 9.400581 8.610376 8.532670 28 C 6.743294 12.239096 9.259248 9.102691 9.041945 29 C 6.300868 11.310797 8.062252 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547994 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186391 7.624839 5.178451 5.086392 38 H 4.369988 10.877286 8.762902 7.110751 7.027173 39 H 6.720497 12.876410 10.421470 9.388045 9.293846 40 H 7.134599 11.671310 8.200167 9.014049 8.993664 41 H 4.954032 9.392011 5.925735 6.578424 6.594206 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280626 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258238 3.349730 2.454886 3.765981 11.340364 15 C 4.259159 3.189818 2.854649 4.635998 12.033274 16 C 4.138340 3.715572 3.436124 5.578498 12.897938 17 C 4.757157 4.279742 4.388885 6.619439 13.694244 18 C 5.457021 4.463552 4.867880 6.859753 13.674839 19 C 5.527073 4.017106 4.465790 6.152005 12.902396 20 C 4.936582 3.326944 3.467592 5.038948 12.099145 21 C 5.697707 4.544427 3.747604 2.370731 9.902367 22 C 6.696072 5.792224 4.838104 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656090 10.704395 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586976 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123180 35 H 6.247850 5.344961 5.864175 7.792315 14.363474 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132022 10.507796 9.416254 4.059952 5.615693 39 H 13.392007 12.562768 11.561000 5.803240 3.480454 40 H 12.604956 11.152466 10.535381 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554512 1.394133 17 C 4.484411 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332846 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190232 5.611646 4.708012 5.824302 24 C 8.969822 7.610228 5.670960 4.773295 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020056 26 C 11.444600 10.011108 8.102665 7.267932 8.220953 27 C 12.702969 11.331446 9.338075 8.525688 9.415422 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688513 7.912543 8.566404 30 C 10.639330 9.578765 7.349322 6.542417 7.238851 31 C 14.318911 13.167379 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784374 38 H 11.430306 9.852483 8.139274 7.309613 8.353220 39 H 13.576376 12.119853 10.213334 9.408434 10.341685 40 H 12.356156 11.481117 9.143440 8.407706 8.940532 41 H 9.922933 9.026627 6.719712 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081476 5.487697 4.281427 23 C 6.429804 7.627405 8.222195 7.786723 6.640630 24 C 6.543783 7.632529 7.996965 7.391714 6.289233 25 C 7.848474 8.849787 9.096221 8.427981 7.404181 26 C 8.959484 9.998480 10.339293 9.741476 8.707815 27 C 10.184006 11.161006 11.412138 10.768709 9.792235 28 C 10.425569 11.301428 11.383090 10.643786 9.750543 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784308 12.612884 12.634162 11.874094 11.033885 32 H 4.728093 4.846912 5.040028 5.007958 4.812415 33 H 4.037069 5.143739 6.065521 6.028826 5.070186 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286099 8.491299 9.164410 8.798782 7.666210 38 H 8.995241 10.102524 10.580650 10.073306 8.995885 39 H 11.058720 12.060362 12.372068 11.771757 10.783467 40 H 9.913773 10.627009 10.454906 9.577577 8.820742 41 H 7.513698 8.311064 8.231253 7.365337 6.487566 42 H 4.061013 5.004974 5.089302 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599908 6.240405 6.583531 7.951009 35 H 6.010247 7.079618 9.171217 8.915218 9.955928 36 H 1.080695 2.083306 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869768 7.065003 43 H 2.813103 3.526463 5.232356 5.432893 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578166 10.928668 11.474398 10.772803 9.401824 34 H 8.946679 10.225793 10.607201 9.789515 8.447906 35 H 11.195283 12.224207 12.143839 11.016257 9.869399 36 H 6.234845 7.305212 7.293869 6.206429 4.909563 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260348 9.410288 9.523978 8.513079 7.227741 43 H 7.752999 9.007030 9.373241 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992345 5.008715 3.572832 0.000000 35 H 13.352866 5.625589 7.021159 4.248711 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292053 6.988255 10.098545 38 H 4.566917 12.444503 9.314646 8.853657 11.463601 39 H 2.665394 14.558656 11.651444 11.032347 13.185286 40 H 2.667071 13.165138 11.392683 10.308447 11.142393 41 H 4.583000 10.754391 8.960126 7.903375 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749338 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425886 10.337571 8.855272 43 H 3.371978 6.051343 7.701088 9.821701 9.108206 41 42 43 41 H 0.000000 42 H 6.495836 0.000000 43 H 6.739895 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759035595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407119285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000035 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2132 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001093 -0.000000232 -0.000000529 2 9 -0.000001823 0.000002713 0.000000646 3 9 0.000000874 -0.000000004 0.000000347 4 8 -0.000001602 0.000000098 -0.000000578 5 1 -0.000001677 0.000000668 -0.000000349 6 7 -0.000002464 -0.000000376 -0.000001115 7 7 -0.000000931 -0.000000534 -0.000000666 8 7 -0.000001259 -0.000000700 -0.000000840 9 7 0.000000633 -0.000000354 0.000000153 10 7 0.000003686 -0.000000751 0.000001095 11 6 -0.000001673 -0.000000380 -0.000000822 12 6 -0.000002171 -0.000000605 -0.000001196 13 6 -0.000000653 -0.000000852 -0.000000699 14 6 -0.000000747 -0.000000127 -0.000000274 15 6 -0.000000555 0.000000757 0.000000140 16 6 -0.000001251 0.000001400 0.000000230 17 6 -0.000001127 0.000001962 0.000000614 18 6 -0.000000364 0.000001996 0.000000850 19 6 0.000000468 0.000001672 0.000000919 20 6 0.000000291 0.000000585 0.000000506 21 6 -0.000000007 -0.000000164 0.000000033 22 6 -0.000000053 -0.000000156 -0.000000227 23 6 -0.000000514 -0.000000353 -0.000000385 24 6 0.000000435 -0.000000311 -0.000000096 25 6 0.000001113 -0.000000487 0.000000209 26 6 0.000000905 -0.000000577 0.000000048 27 6 0.000001572 -0.000000648 0.000000277 28 6 0.000002442 -0.000000598 0.000000665 29 6 0.000002652 -0.000000502 0.000000827 30 6 0.000001988 -0.000000403 0.000000603 31 6 0.000003163 -0.000000720 0.000000810 32 1 -0.000001650 -0.000000214 -0.000000756 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001922 0.000001430 -0.000000043 35 1 -0.000000221 0.000002676 0.000001231 36 1 0.000000707 -0.000000234 0.000000169 37 1 -0.000000842 -0.000000400 -0.000000557 38 1 0.000000227 -0.000000633 -0.000000233 39 1 0.000001407 -0.000000771 0.000000160 40 1 0.000003346 -0.000000448 0.000001096 41 1 0.000002149 -0.000000302 0.000000696 42 1 -0.000000000 -0.000001104 -0.000000556 43 1 -0.000000889 -0.000001382 -0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000028 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= 1.82D-11 DEPred=-3.96D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.77666344D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 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0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 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1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06402 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.473739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926184 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514194 4.849671 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537565 9.448277 2.270507 19 6 0 1.343657 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083641 6.438358 12.146933 27 6 0 0.721000 6.909010 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744415 9.176052 12.536863 30 6 0 1.106481 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634910 5.108476 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934285 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216639 5.374965 12.012066 39 1 0 0.571518 6.221785 14.214444 40 1 0 0.611017 10.235974 12.695435 41 1 0 1.258778 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672858 4.576509 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560756 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610375 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504362 10.525684 10.457119 32 H 8.269673 5.376547 5.225230 5.589633 6.057193 33 H 5.027575 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720496 12.876458 10.421465 9.388045 9.293861 40 H 7.134599 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033282 16 C 4.138336 3.715570 3.436121 5.578506 12.897952 17 C 4.757153 4.279739 4.388881 6.619449 13.694264 18 C 5.457018 4.463549 4.867877 6.859763 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902413 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784574 13.123193 35 H 6.247845 5.344956 5.864171 7.792328 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326077 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102648 7.267930 8.220965 27 C 12.702961 11.331432 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948636 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213312 9.408431 10.341699 40 H 12.356167 11.481124 9.143453 8.407709 8.940531 41 H 9.922946 9.026637 6.719730 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627417 8.222207 7.786732 6.640634 24 C 6.543793 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959506 9.998510 10.339324 9.741497 8.707825 27 C 10.184028 11.161036 11.412169 10.768731 9.792246 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494488 10.305152 10.272048 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784322 12.612903 12.634184 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286109 8.491311 9.164423 8.798791 7.666214 38 H 8.995271 10.102564 10.580689 10.073332 8.995897 39 H 11.058748 12.060401 12.372107 11.771784 10.783480 40 H 9.913768 10.627003 10.454903 9.577577 8.820743 41 H 7.513685 8.311049 8.231240 7.365330 6.487564 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928652 11.474389 10.772802 9.401824 34 H 8.946702 10.225815 10.607212 9.789515 8.447905 35 H 11.195320 12.224246 12.143864 11.016266 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260329 9.410270 9.523972 8.513087 7.227750 43 H 7.752971 9.007004 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352894 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828268 37 H 6.580262 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314621 8.853688 11.463649 39 H 2.665394 14.558645 11.651423 11.032376 13.185335 40 H 2.667071 13.165149 11.392688 10.308441 11.142390 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425855 10.337545 8.855289 43 H 3.371978 6.051332 7.701045 9.821666 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758160008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406243669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3370 2669. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001106 -0.000000247 -0.000000529 2 9 -0.000001806 0.000002718 0.000000655 3 9 0.000000880 -0.000000018 0.000000330 4 8 -0.000001565 0.000000052 -0.000000584 5 1 -0.000001711 0.000000655 -0.000000329 6 7 -0.000002449 -0.000000335 -0.000001179 7 7 -0.000000933 -0.000000598 -0.000000657 8 7 -0.000001272 -0.000000731 -0.000000869 9 7 0.000000653 -0.000000283 0.000000076 10 7 0.000003697 -0.000000760 0.000001062 11 6 -0.000001676 -0.000000353 -0.000000869 12 6 -0.000002164 -0.000000553 -0.000001103 13 6 -0.000000689 -0.000000895 -0.000000690 14 6 -0.000000705 0.000000014 -0.000000293 15 6 -0.000000539 0.000000659 0.000000162 16 6 -0.000001251 0.000001428 0.000000213 17 6 -0.000001136 0.000002081 0.000000589 18 6 -0.000000299 0.000002041 0.000000934 19 6 0.000000379 0.000001458 0.000000835 20 6 0.000000262 0.000000707 0.000000491 21 6 0.000000020 -0.000000165 -0.000000126 22 6 -0.000000080 -0.000000215 -0.000000085 23 6 -0.000000489 -0.000000358 -0.000000422 24 6 0.000000406 -0.000000383 0.000000013 25 6 0.000001110 -0.000000440 0.000000196 26 6 0.000000900 -0.000000598 0.000000045 27 6 0.000001553 -0.000000682 0.000000284 28 6 0.000002456 -0.000000627 0.000000648 29 6 0.000002677 -0.000000462 0.000000798 30 6 0.000002009 -0.000000419 0.000000570 31 6 0.000003119 -0.000000682 0.000000925 32 1 -0.000001651 -0.000000217 -0.000000764 33 1 -0.000002580 -0.000000646 -0.000001334 34 1 -0.000001927 0.000001424 -0.000000037 35 1 -0.000000208 0.000002655 0.000001268 36 1 0.000000691 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000422 -0.000000546 38 1 0.000000212 -0.000000642 -0.000000237 39 1 0.000001393 -0.000000776 0.000000159 40 1 0.000003357 -0.000000433 0.000001103 41 1 0.000002164 -0.000000298 0.000000705 42 1 0.000000012 -0.000001087 -0.000000549 43 1 -0.000000868 -0.000001378 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 0.000000013 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= 7.73D-12 DEPred=-5.47D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.43043420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.655516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194144 7.364207 1.411652 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811861 5.708085 5.018061 6 7 0 4.878221 6.224145 1.533834 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169712 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235624 17 6 0 0.554568 8.056630 2.294458 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343644 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083607 6.438356 12.146924 27 6 0 0.720963 6.909009 13.395067 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744446 9.176056 12.536868 30 6 0 1.106514 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090697 0.489248 33 1 0 4.634921 5.108483 3.351428 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148523 9.934271 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216578 5.374960 12.012051 39 1 0 0.571453 6.221783 14.214427 40 1 0 0.611073 10.235980 12.695446 41 1 0 1.258838 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631541 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850618 8.384963 7.272604 7.203079 27 C 6.038812 12.026923 9.400579 8.610376 8.532674 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381061 8.348572 30 C 4.997427 10.055715 6.859699 7.001892 6.986014 31 C 8.165363 13.548002 10.504362 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435570 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086393 38 H 4.369988 10.877302 8.762899 7.110750 7.027178 39 H 6.720497 12.876425 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200168 9.014048 8.993662 41 H 4.954032 9.392007 5.925737 6.578424 6.594204 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388884 6.619442 13.694251 18 C 5.457021 4.463551 4.867879 6.859756 13.674846 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326945 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784569 13.123184 35 H 6.247849 5.344959 5.864173 7.792319 14.363483 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507790 9.416246 4.059951 5.615693 39 H 13.392002 12.562763 11.560993 5.803239 3.480454 40 H 12.604958 11.152470 10.535384 4.841802 3.482092 41 H 10.143361 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102660 7.267931 8.220957 27 C 12.702967 11.331441 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430301 9.852476 8.139265 7.309611 8.353225 39 H 13.576371 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143443 8.407706 8.940532 41 H 9.922937 9.026630 6.719717 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281428 23 C 6.429808 7.627409 8.222199 7.786726 6.640631 24 C 6.543786 7.632533 7.996969 7.391718 6.289234 25 C 7.848478 8.849792 9.096226 8.427985 7.404183 26 C 8.959491 9.998489 10.339303 9.741482 8.707818 27 C 10.184013 11.161015 11.412148 10.768716 9.792238 28 C 10.425574 11.301434 11.383097 10.643791 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612890 12.634169 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995250 10.102536 10.580662 10.073314 8.995888 39 H 11.058728 12.060374 12.372080 11.771765 10.783471 40 H 9.913773 10.627008 10.454906 9.577578 8.820742 41 H 7.513695 8.311061 8.231250 7.365335 6.487566 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715782 34 H 3.878635 4.599909 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171222 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578160 10.928662 11.474395 10.772802 9.401824 34 H 8.946687 10.225800 10.607205 9.789516 8.447907 35 H 11.195294 12.224219 12.143847 11.016261 9.869402 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260342 9.410283 9.523976 8.513081 7.227743 43 H 7.752990 9.007022 9.373237 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572830 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444498 9.314638 8.853666 11.463616 39 H 2.665394 14.558652 11.651436 11.032356 13.185301 40 H 2.667071 13.165142 11.392684 10.308446 11.142394 41 H 4.583000 10.754395 8.960128 7.903372 9.014748 42 H 10.847164 4.578920 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425876 10.337563 8.855276 43 H 3.371978 6.051339 7.701074 9.821690 9.108209 41 42 43 41 H 0.000000 42 H 6.495842 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758775589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406859273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2365 1811. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000253 -0.000000577 2 9 -0.000001799 0.000002737 0.000000680 3 9 0.000000873 -0.000000010 0.000000340 4 8 -0.000001572 0.000000081 -0.000000580 5 1 -0.000001709 0.000000664 -0.000000347 6 7 -0.000002463 -0.000000381 -0.000001124 7 7 -0.000000935 -0.000000550 -0.000000653 8 7 -0.000001259 -0.000000700 -0.000000844 9 7 0.000000639 -0.000000279 0.000000121 10 7 0.000003691 -0.000000756 0.000001083 11 6 -0.000001674 -0.000000366 -0.000000826 12 6 -0.000002172 -0.000000590 -0.000001180 13 6 -0.000000655 -0.000000872 -0.000000732 14 6 -0.000000699 -0.000000088 -0.000000299 15 6 -0.000000581 0.000000754 0.000000117 16 6 -0.000001280 0.000001398 0.000000208 17 6 -0.000001117 0.000002053 0.000000602 18 6 -0.000000287 0.000002086 0.000000936 19 6 0.000000399 0.000001349 0.000000858 20 6 0.000000260 0.000000738 0.000000468 21 6 0.000000011 -0.000000158 -0.000000047 22 6 -0.000000074 -0.000000192 -0.000000162 23 6 -0.000000522 -0.000000365 -0.000000350 24 6 0.000000425 -0.000000370 -0.000000045 25 6 0.000001111 -0.000000472 0.000000213 26 6 0.000000899 -0.000000589 0.000000073 27 6 0.000001572 -0.000000656 0.000000272 28 6 0.000002442 -0.000000600 0.000000667 29 6 0.000002656 -0.000000501 0.000000820 30 6 0.000001988 -0.000000385 0.000000599 31 6 0.000003152 -0.000000708 0.000000841 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000642 -0.000001344 34 1 -0.000001917 0.000001421 -0.000000039 35 1 -0.000000201 0.000002657 0.000001259 36 1 0.000000702 -0.000000189 0.000000177 37 1 -0.000000846 -0.000000420 -0.000000543 38 1 0.000000226 -0.000000641 -0.000000238 39 1 0.000001404 -0.000000773 0.000000159 40 1 0.000003350 -0.000000443 0.000001096 41 1 0.000002154 -0.000000301 0.000000692 42 1 -0.000000000 -0.000001091 -0.000000548 43 1 -0.000000887 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 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= -3.18D-12 DEPred=-2.66D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.62963365D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.233385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427614 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294450 18 6 0 0.537563 9.448276 2.270508 19 6 0 1.343655 10.155484 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083638 6.438358 12.146932 27 6 0 0.720997 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744417 9.176052 12.536863 30 6 0 1.106484 8.695392 11.293632 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148506 9.934284 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216634 5.374965 12.012065 39 1 0 0.571512 6.221785 14.214443 40 1 0 0.611022 10.235974 12.695435 41 1 0 1.258782 9.376373 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026945 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548015 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086397 38 H 4.369987 10.877333 8.762896 7.110750 7.027190 39 H 6.720497 12.876455 10.421465 9.388045 9.293860 40 H 7.134599 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859762 13.674859 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123191 35 H 6.247845 5.344957 5.864171 7.792326 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507778 9.416232 4.059949 5.615693 39 H 13.391993 12.562753 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102649 7.267930 8.220964 27 C 12.702961 11.331434 9.338060 8.525687 9.415432 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430291 9.852463 8.139248 7.309608 8.353234 39 H 13.576363 12.119836 10.213313 9.408432 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940531 41 H 9.922945 9.026637 6.719729 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096235 8.427992 7.404187 26 C 8.959504 9.998508 10.339321 9.741495 8.707824 27 C 10.184027 11.161033 11.412167 10.768729 9.792245 28 C 10.425581 11.301444 11.383108 10.643800 9.750550 29 C 9.494488 10.305152 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612901 12.634182 11.874109 11.033893 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995269 10.102561 10.580687 10.073330 8.995896 39 H 11.058746 12.060398 12.372104 11.771782 10.783479 40 H 9.913768 10.627003 10.454902 9.577576 8.820743 41 H 7.513686 8.311049 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928653 11.474390 10.772802 9.401825 34 H 8.946700 10.225813 10.607211 9.789515 8.447905 35 H 11.195317 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410272 9.523973 8.513086 7.227750 43 H 7.752973 9.007006 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098559 38 H 4.566918 12.444489 9.314623 8.853686 11.463646 39 H 2.665394 14.558646 11.651424 11.032374 13.185331 40 H 2.667071 13.165149 11.392688 10.308441 11.142389 41 H 4.583000 10.754403 8.960134 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425857 10.337547 8.855288 43 H 3.371978 6.051333 7.701048 9.821668 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758140837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406224502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3314 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 857. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3314 2647. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001103 -0.000000239 -0.000000535 2 9 -0.000001808 0.000002717 0.000000656 3 9 0.000000890 -0.000000013 0.000000343 4 8 -0.000001566 0.000000064 -0.000000584 5 1 -0.000001708 0.000000659 -0.000000333 6 7 -0.000002450 -0.000000342 -0.000001171 7 7 -0.000000934 -0.000000586 -0.000000658 8 7 -0.000001267 -0.000000723 -0.000000871 9 7 0.000000647 -0.000000283 0.000000094 10 7 0.000003696 -0.000000758 0.000001067 11 6 -0.000001676 -0.000000357 -0.000000858 12 6 -0.000002169 -0.000000562 -0.000001114 13 6 -0.000000686 -0.000000889 -0.000000694 14 6 -0.000000712 -0.000000020 -0.000000308 15 6 -0.000000538 0.000000680 0.000000167 16 6 -0.000001255 0.000001412 0.000000207 17 6 -0.000001131 0.000002077 0.000000594 18 6 -0.000000293 0.000002061 0.000000938 19 6 0.000000392 0.000001421 0.000000850 20 6 0.000000241 0.000000719 0.000000465 21 6 0.000000018 -0.000000161 -0.000000101 22 6 -0.000000076 -0.000000219 -0.000000105 23 6 -0.000000491 -0.000000361 -0.000000413 24 6 0.000000410 -0.000000376 0.000000001 25 6 0.000001109 -0.000000445 0.000000198 26 6 0.000000901 -0.000000597 0.000000044 27 6 0.000001555 -0.000000673 0.000000283 28 6 0.000002454 -0.000000624 0.000000650 29 6 0.000002674 -0.000000469 0.000000805 30 6 0.000002007 -0.000000417 0.000000572 31 6 0.000003125 -0.000000687 0.000000910 32 1 -0.000001651 -0.000000218 -0.000000761 33 1 -0.000002578 -0.000000645 -0.000001336 34 1 -0.000001925 0.000001425 -0.000000035 35 1 -0.000000212 0.000002654 0.000001262 36 1 0.000000693 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000419 -0.000000547 38 1 0.000000214 -0.000000641 -0.000000237 39 1 0.000001395 -0.000000776 0.000000159 40 1 0.000003355 -0.000000435 0.000001101 41 1 0.000002162 -0.000000299 0.000000703 42 1 0.000000009 -0.000001088 -0.000000550 43 1 -0.000000871 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 Search for a local minimum. Step number 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-11 DEPred=-2.23D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.70935386D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 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3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 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-3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05472 D81 0.06407 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 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0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.438629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411650 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811859 5.708086 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045461 2.830640 13 6 0 4.437068 7.514198 4.849669 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056632 2.294456 18 6 0 0.537554 9.448268 2.270514 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586655 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083613 6.438356 12.146926 27 6 0 0.720970 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593654 29 6 0 0.744440 9.176055 12.536867 30 6 0 1.106508 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216589 5.374961 12.012054 39 1 0 0.571465 6.221783 14.214430 40 1 0 0.611063 10.235979 12.695443 41 1 0 1.258827 9.376376 10.469784 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556805 6.030003 4.879617 4.868851 25 C 3.983334 9.784022 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026927 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548005 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225227 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877308 8.762898 7.110750 7.027180 39 H 6.720497 12.876431 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715571 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694253 18 C 5.457020 4.463551 4.867878 6.859757 13.674849 19 C 5.527074 4.017107 4.465790 6.152008 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354486 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986499 4.119184 3.586318 5.784570 13.123186 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416243 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102657 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759848 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309610 8.353226 39 H 13.576370 12.119844 10.213324 9.408433 10.341691 40 H 12.356161 11.481120 9.143445 8.407707 8.940532 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786727 6.640631 24 C 6.543787 7.632534 7.996970 7.391719 6.289235 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959493 9.998493 10.339306 9.741485 8.707819 27 C 10.184016 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494488 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634172 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102541 10.580667 10.073317 8.995890 39 H 11.058732 12.060379 12.372085 11.771768 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231247 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869765 7.065001 43 H 2.813103 3.526460 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578158 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225803 10.607206 9.789515 8.447906 35 H 11.195299 12.224224 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260340 9.410280 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352878 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444496 9.314635 8.853670 11.463622 39 H 2.665394 14.558651 11.651434 11.032359 13.185307 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425872 10.337560 8.855279 43 H 3.371978 6.051338 7.701069 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495846 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758673569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406757250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 979 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000249 -0.000000569 2 9 -0.000001806 0.000002729 0.000000670 3 9 0.000000879 -0.000000008 0.000000342 4 8 -0.000001573 0.000000083 -0.000000578 5 1 -0.000001708 0.000000661 -0.000000344 6 7 -0.000002461 -0.000000371 -0.000001133 7 7 -0.000000935 -0.000000557 -0.000000654 8 7 -0.000001260 -0.000000701 -0.000000845 9 7 0.000000638 -0.000000280 0.000000123 10 7 0.000003691 -0.000000757 0.000001079 11 6 -0.000001674 -0.000000369 -0.000000833 12 6 -0.000002171 -0.000000585 -0.000001171 13 6 -0.000000659 -0.000000873 -0.000000723 14 6 -0.000000701 -0.000000080 -0.000000307 15 6 -0.000000577 0.000000751 0.000000123 16 6 -0.000001269 0.000001400 0.000000216 17 6 -0.000001116 0.000002054 0.000000604 18 6 -0.000000289 0.000002093 0.000000936 19 6 0.000000405 0.000001356 0.000000864 20 6 0.000000246 0.000000728 0.000000460 21 6 0.000000013 -0.000000155 -0.000000055 22 6 -0.000000075 -0.000000202 -0.000000156 23 6 -0.000000519 -0.000000364 -0.000000360 24 6 0.000000423 -0.000000368 -0.000000040 25 6 0.000001111 -0.000000467 0.000000212 26 6 0.000000899 -0.000000590 0.000000067 27 6 0.000001569 -0.000000663 0.000000273 28 6 0.000002444 -0.000000604 0.000000664 29 6 0.000002660 -0.000000493 0.000000813 30 6 0.000001992 -0.000000391 0.000000594 31 6 0.000003147 -0.000000702 0.000000857 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000642 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000040 35 1 -0.000000205 0.000002656 0.000001258 36 1 0.000000701 -0.000000193 0.000000177 37 1 -0.000000846 -0.000000419 -0.000000543 38 1 0.000000224 -0.000000641 -0.000000238 39 1 0.000001402 -0.000000774 0.000000159 40 1 0.000003350 -0.000000441 0.000001098 41 1 0.000002155 -0.000000301 0.000000695 42 1 0.000000001 -0.000001093 -0.000000549 43 1 -0.000000884 -0.000001383 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.18D-11 DEPred=-1.44D-12 R=-8.22D+00 Trust test=-8.22D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.22213092D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 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0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 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1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94504 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05472 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.052313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018058 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083634 6.438358 12.146932 27 6 0 0.720993 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744421 9.176053 12.536864 30 6 0 1.106487 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258517 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216628 5.374964 12.012063 39 1 0 0.571505 6.221785 14.214441 40 1 0 0.611027 10.235975 12.695437 41 1 0 1.258789 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203085 27 C 6.038812 12.026942 9.400578 8.610376 8.532679 28 C 6.743293 12.239113 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671937 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877330 8.762896 7.110750 7.027188 39 H 6.720497 12.876451 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391994 5.925740 6.578423 6.594197 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859762 13.674857 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099152 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123190 35 H 6.247846 5.344957 5.864171 7.792325 14.363497 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562755 11.560983 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611641 4.708012 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331435 9.338061 8.525687 9.415431 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948636 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852465 8.139250 7.309609 8.353233 39 H 13.576364 12.119837 10.213315 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391722 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959503 9.998505 10.339319 9.741493 8.707823 27 C 10.184025 11.161031 11.412164 10.768727 9.792245 28 C 10.425580 11.301443 11.383107 10.643798 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798790 7.666213 38 H 8.995266 10.102558 10.580684 10.073328 8.995895 39 H 11.058744 12.060395 12.372101 11.771779 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311050 8.231240 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928655 11.474391 10.772802 9.401825 34 H 8.946698 10.225812 10.607210 9.789515 8.447905 35 H 11.195314 12.224240 12.143860 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007008 9.373232 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463642 39 H 2.665394 14.558647 11.651426 11.032372 13.185327 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903364 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425859 10.337549 8.855287 43 H 3.371978 6.051334 7.701051 9.821671 9.108218 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739914 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758216418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406300086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 -0.000000234 -0.000000574 2 9 -0.000001802 0.000002725 0.000000671 3 9 0.000000921 0.000000004 0.000000367 4 8 -0.000001552 0.000000080 -0.000000581 5 1 -0.000001726 0.000000653 -0.000000335 6 7 -0.000002450 -0.000000348 -0.000001179 7 7 -0.000000938 -0.000000600 -0.000000642 8 7 -0.000001264 -0.000000711 -0.000000879 9 7 0.000000650 -0.000000215 0.000000065 10 7 0.000003691 -0.000000754 0.000001078 11 6 -0.000001675 -0.000000353 -0.000000856 12 6 -0.000002169 -0.000000550 -0.000001102 13 6 -0.000000687 -0.000000897 -0.000000716 14 6 -0.000000686 -0.000000018 -0.000000338 15 6 -0.000000557 0.000000693 0.000000154 16 6 -0.000001266 0.000001403 0.000000205 17 6 -0.000001109 0.000002144 0.000000599 18 6 -0.000000235 0.000002162 0.000001001 19 6 0.000000356 0.000001151 0.000000818 20 6 0.000000166 0.000000811 0.000000391 21 6 0.000000029 -0.000000154 -0.000000131 22 6 -0.000000086 -0.000000257 -0.000000089 23 6 -0.000000498 -0.000000393 -0.000000388 24 6 0.000000408 -0.000000409 0.000000025 25 6 0.000001105 -0.000000430 0.000000210 26 6 0.000000889 -0.000000612 0.000000086 27 6 0.000001545 -0.000000619 0.000000297 28 6 0.000002444 -0.000000616 0.000000684 29 6 0.000002667 -0.000000502 0.000000849 30 6 0.000002004 -0.000000384 0.000000582 31 6 0.000003154 -0.000000720 0.000000818 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002576 -0.000000650 -0.000001337 34 1 -0.000001924 0.000001423 -0.000000035 35 1 -0.000000201 0.000002636 0.000001278 36 1 0.000000693 -0.000000167 0.000000185 37 1 -0.000000851 -0.000000438 -0.000000530 38 1 0.000000214 -0.000000653 -0.000000246 39 1 0.000001395 -0.000000775 0.000000146 40 1 0.000003361 -0.000000440 0.000001095 41 1 0.000002167 -0.000000298 0.000000695 42 1 0.000000007 -0.000001086 -0.000000545 43 1 -0.000000872 -0.000001383 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001151 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 0.000000023 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.73D-12 DEPred=-1.05D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.99028906D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00003 -0.00003 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.586159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233545 5.343868 7.762156 2 9 0 -0.194148 7.364202 1.411658 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755046 5.899291 5.089554 5 1 0 1.811866 5.708083 5.018062 6 7 0 4.878221 6.224148 1.533831 7 7 0 4.822148 8.232179 2.564837 8 7 0 4.703251 7.230545 3.464205 9 7 0 1.900223 7.716738 8.766761 10 7 0 -0.130824 9.169713 15.926175 11 6 0 4.928101 7.576321 1.427608 12 6 0 4.727048 6.045464 2.830637 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145942 16 6 0 1.276685 7.346059 3.235627 17 6 0 0.554565 8.056627 2.294462 18 6 0 0.537546 9.448263 2.270520 19 6 0 1.343640 10.155474 3.146267 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660192 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083596 6.438356 12.146921 27 6 0 0.720951 6.909009 13.395064 28 6 0 0.549527 8.281514 13.593652 29 6 0 0.744456 9.176057 12.536869 30 6 0 1.106525 8.695396 11.293639 31 6 0 0.174138 8.771632 14.881316 32 1 0 5.052630 8.090701 0.489246 33 1 0 4.634925 5.108486 3.351425 34 1 0 1.258520 6.267429 3.203584 35 1 0 -0.148530 9.934266 1.583074 36 1 0 2.594662 8.895069 6.619307 37 1 0 1.646902 4.628550 9.985837 38 1 0 1.216558 5.374959 12.012046 39 1 0 0.571431 6.221782 14.214422 40 1 0 0.611091 10.235982 12.695449 41 1 0 1.258858 9.376379 10.469791 42 1 0 4.715254 8.544911 5.033075 43 1 0 5.022920 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092551 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439236 4.154103 4.669981 7 N 6.485008 5.219812 3.473517 4.011169 4.631541 8 N 5.303902 5.311810 3.618115 2.865222 3.618352 9 N 2.598239 7.655600 4.713874 4.189951 4.253850 10 N 9.320866 14.626521 11.545923 11.681450 11.607922 11 C 7.236779 5.126663 4.672852 4.576510 5.108091 12 C 5.570429 5.288737 4.851540 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041212 2.343191 3.623907 2.777721 2.479205 17 C 6.330381 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726806 3.628341 2.370001 4.887077 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843696 2.389700 2.694597 22 C 1.766739 6.670957 4.151624 2.852400 2.983514 23 C 1.677479 8.415284 6.560758 4.408102 4.360437 24 C 2.557224 8.556799 6.030004 4.879617 4.868849 25 C 3.983334 9.784015 7.036722 6.335833 6.300105 26 C 4.663309 10.850609 8.384965 7.272604 7.203076 27 C 6.038812 12.026913 9.400581 8.610376 8.532671 28 C 6.743294 12.239097 9.259247 9.102691 9.041945 29 C 6.300868 11.310797 8.062251 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547996 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027582 5.671940 5.465580 2.679629 3.332696 34 H 4.752286 2.554243 4.517353 2.435570 1.977724 35 H 8.057735 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186392 7.624838 5.178451 5.086392 38 H 4.369988 10.877289 8.762901 7.110751 7.027174 39 H 6.720497 12.876413 10.421469 9.388045 9.293847 40 H 7.134599 11.671310 8.200167 9.014048 8.993664 41 H 4.954032 9.392010 5.925736 6.578424 6.594206 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312686 13 C 3.585194 2.425741 1.439033 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635998 12.033274 16 C 4.138340 3.715572 3.436123 5.578498 12.897939 17 C 4.757157 4.279742 4.388884 6.619439 13.694245 18 C 5.457021 4.463552 4.867879 6.859753 13.674840 19 C 5.527073 4.017106 4.465790 6.152005 12.902396 20 C 4.936583 3.326944 3.467592 5.038948 12.099145 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454952 7.935407 6.808965 2.298151 7.752033 24 C 8.845136 7.970457 6.993358 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273098 10.440829 9.440287 3.704946 4.818495 27 C 12.587326 11.656089 10.704394 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586975 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986500 4.119186 3.586320 5.784567 13.123181 35 H 6.247850 5.344960 5.864174 7.792315 14.363475 36 H 6.181466 4.673312 4.143845 2.546030 9.701624 37 H 9.188240 8.839658 7.657892 3.329749 7.685708 38 H 11.132021 10.507795 9.416252 4.059951 5.615692 39 H 13.392006 12.562767 11.560998 5.803240 3.480454 40 H 12.604956 11.152467 10.535382 4.841801 3.482092 41 H 10.143358 8.746115 8.096090 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614233 11.875195 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554511 1.394133 17 C 4.484411 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426296 5.059534 4.341405 2.786072 19 C 4.738584 5.332847 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565836 2.556293 3.607201 23 C 8.789348 7.190231 5.611646 4.708012 5.824302 24 C 8.969822 7.610228 5.670960 4.773294 5.745910 25 C 10.326080 9.035678 6.991301 6.140951 7.020057 26 C 11.444600 10.011107 8.102664 7.267932 8.220954 27 C 12.702969 11.331445 9.338074 8.525688 9.415422 28 C 12.949202 11.759851 9.599950 8.809922 9.569898 29 C 11.978219 10.948635 8.688513 7.912543 8.566404 30 C 10.639330 9.578765 7.349323 6.542417 7.238851 31 C 14.318910 13.167378 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281718 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360067 6.128220 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628026 7.917817 6.518609 5.651501 6.784374 38 H 11.430305 9.852482 8.139272 7.309612 8.353221 39 H 13.576375 12.119852 10.213332 9.408434 10.341685 40 H 12.356157 11.481117 9.143441 8.407706 8.940532 41 H 9.922934 9.026628 6.719713 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081476 5.487697 4.281427 23 C 6.429805 7.627406 8.222195 7.786723 6.640630 24 C 6.543784 7.632530 7.996966 7.391715 6.289233 25 C 7.848475 8.849788 9.096222 8.427982 7.404182 26 C 8.959485 9.998482 10.339295 9.741477 8.707815 27 C 10.184008 11.161007 11.412140 10.768710 9.792236 28 C 10.425570 11.301429 11.383091 10.643787 9.750543 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784309 12.612885 12.634163 11.874095 11.033886 32 H 4.728092 4.846912 5.040028 5.007959 4.812416 33 H 4.037068 5.143739 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900729 2.686902 37 H 7.286100 8.491299 9.164411 8.798783 7.666210 38 H 8.995242 10.102526 10.580652 10.073307 8.995885 39 H 11.058721 12.060364 12.372070 11.771758 10.783467 40 H 9.913773 10.627009 10.454906 9.577577 8.820742 41 H 7.513697 8.311064 8.231252 7.365336 6.487566 42 H 4.061013 5.004973 5.089302 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669683 7.266771 8.715784 34 H 3.878634 4.599908 6.240405 6.583532 7.951009 35 H 6.010247 7.079619 9.171218 8.915219 9.955929 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178812 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865649 6.051517 5.869768 7.065003 43 H 2.813103 3.526463 5.232355 5.432892 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518347 33 H 9.578165 10.928667 11.474397 10.772803 9.401824 34 H 8.946681 10.225794 10.607201 9.789515 8.447907 35 H 11.195285 12.224209 12.143840 11.016258 9.869400 36 H 6.234845 7.305211 7.293868 6.206429 4.909563 37 H 2.874543 4.204844 5.250210 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260347 9.410287 9.523977 8.513080 7.227741 43 H 7.752997 9.007029 9.373240 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992345 5.008715 3.572831 0.000000 35 H 13.352868 5.625589 7.021159 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292053 6.988256 10.098546 38 H 4.566917 12.444502 9.314645 8.853659 11.463604 39 H 2.665394 14.558655 11.651442 11.032349 13.185288 40 H 2.667071 13.165138 11.392683 10.308447 11.142393 41 H 4.583000 10.754392 8.960127 7.903375 9.014750 42 H 10.847165 4.578920 3.826672 4.525812 6.122843 43 H 10.749337 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585741 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530857 6.313335 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425884 10.337569 8.855272 43 H 3.371978 6.051342 7.701085 9.821699 9.108206 41 42 43 41 H 0.000000 42 H 6.495837 0.000000 43 H 6.739896 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759125231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407208919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3055 2975. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001089 -0.000000238 -0.000000544 2 9 -0.000001821 0.000002715 0.000000651 3 9 0.000000866 -0.000000010 0.000000340 4 8 -0.000001594 0.000000089 -0.000000579 5 1 -0.000001681 0.000000671 -0.000000347 6 7 -0.000002464 -0.000000377 -0.000001112 7 7 -0.000000932 -0.000000531 -0.000000667 8 7 -0.000001259 -0.000000701 -0.000000841 9 7 0.000000630 -0.000000345 0.000000165 10 7 0.000003689 -0.000000755 0.000001086 11 6 -0.000001673 -0.000000378 -0.000000823 12 6 -0.000002172 -0.000000609 -0.000001196 13 6 -0.000000651 -0.000000855 -0.000000704 14 6 -0.000000738 -0.000000127 -0.000000280 15 6 -0.000000564 0.000000773 0.000000132 16 6 -0.000001258 0.000001395 0.000000224 17 6 -0.000001123 0.000001971 0.000000612 18 6 -0.000000349 0.000002024 0.000000867 19 6 0.000000465 0.000001598 0.000000921 20 6 0.000000288 0.000000626 0.000000495 21 6 -0.000000000 -0.000000156 0.000000009 22 6 -0.000000060 -0.000000171 -0.000000211 23 6 -0.000000518 -0.000000345 -0.000000369 24 6 0.000000432 -0.000000322 -0.000000081 25 6 0.000001114 -0.000000489 0.000000204 26 6 0.000000908 -0.000000584 0.000000041 27 6 0.000001579 -0.000000690 0.000000261 28 6 0.000002443 -0.000000596 0.000000661 29 6 0.000002660 -0.000000483 0.000000792 30 6 0.000001991 -0.000000403 0.000000592 31 6 0.000003143 -0.000000695 0.000000877 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001921 0.000001427 -0.000000043 35 1 -0.000000220 0.000002674 0.000001234 36 1 0.000000706 -0.000000223 0.000000171 37 1 -0.000000842 -0.000000399 -0.000000557 38 1 0.000000226 -0.000000628 -0.000000233 39 1 0.000001405 -0.000000777 0.000000167 40 1 0.000003346 -0.000000440 0.000001098 41 1 0.000002150 -0.000000304 0.000000699 42 1 -0.000000002 -0.000001101 -0.000000554 43 1 -0.000000889 -0.000001383 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000023 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.00D-11 DEPred=-3.59D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.32621689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06403 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.636818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364220 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230536 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537564 9.448277 2.270507 19 6 0 1.343656 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083640 6.438358 12.146933 27 6 0 0.720999 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744416 9.176052 12.536863 30 6 0 1.106482 8.695391 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634910 5.108477 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934284 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216638 5.374965 12.012065 39 1 0 0.571516 6.221785 14.214444 40 1 0 0.611019 10.235974 12.695435 41 1 0 1.258779 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681449 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879616 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850642 8.384961 7.272604 7.203087 27 C 6.038812 12.026947 9.400578 8.610375 8.532681 28 C 6.743293 12.239116 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504362 10.525684 10.457119 32 H 8.269673 5.376547 5.225230 5.589633 6.057193 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877336 8.762895 7.110750 7.027190 39 H 6.720496 12.876457 10.421465 9.388045 9.293860 40 H 7.134598 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388881 6.619449 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993354 1.333174 6.837657 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656080 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792327 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507777 9.416231 4.059949 5.615693 39 H 13.391992 12.562753 11.560981 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991296 6.140951 7.020062 26 C 11.444590 10.011094 8.102648 7.267930 8.220964 27 C 12.702961 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972128 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917811 6.518604 5.651500 6.784379 38 H 11.430290 9.852462 8.139247 7.309608 8.353234 39 H 13.576362 12.119835 10.213312 9.408431 10.341699 40 H 12.356166 11.481124 9.143452 8.407709 8.940531 41 H 9.922946 9.026637 6.719729 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281429 23 C 6.429813 7.627417 8.222207 7.786731 6.640634 24 C 6.543792 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959505 9.998509 10.339323 9.741496 8.707825 27 C 10.184028 11.161035 11.412168 10.768730 9.792246 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995270 10.102563 10.580688 10.073331 8.995897 39 H 11.058747 12.060400 12.372106 11.771783 10.783480 40 H 9.913768 10.627003 10.454902 9.577577 8.820743 41 H 7.513686 8.311049 8.231240 7.365330 6.487564 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583540 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064998 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518352 33 H 9.578150 10.928652 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607212 9.789515 8.447905 35 H 11.195319 12.224245 12.143864 11.016265 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260329 9.410271 9.523972 8.513087 7.227750 43 H 7.752972 9.007005 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352893 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666331 7.292044 6.988265 10.098560 38 H 4.566918 12.444488 9.314622 8.853687 11.463648 39 H 2.665394 14.558645 11.651423 11.032375 13.185334 40 H 2.667071 13.165149 11.392688 10.308441 11.142390 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425855 10.337546 8.855288 43 H 3.371978 6.051333 7.701046 9.821667 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758231328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406314988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000038 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2132 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3146 2955. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001107 -0.000000243 -0.000000523 2 9 -0.000001804 0.000002719 0.000000657 3 9 0.000000892 -0.000000010 0.000000341 4 8 -0.000001564 0.000000058 -0.000000583 5 1 -0.000001715 0.000000653 -0.000000331 6 7 -0.000002449 -0.000000336 -0.000001182 7 7 -0.000000933 -0.000000602 -0.000000653 8 7 -0.000001272 -0.000000728 -0.000000869 9 7 0.000000653 -0.000000279 0.000000070 10 7 0.000003697 -0.000000759 0.000001063 11 6 -0.000001676 -0.000000354 -0.000000869 12 6 -0.000002165 -0.000000548 -0.000001101 13 6 -0.000000689 -0.000000895 -0.000000695 14 6 -0.000000703 0.000000013 -0.000000294 15 6 -0.000000533 0.000000647 0.000000169 16 6 -0.000001253 0.000001424 0.000000209 17 6 -0.000001136 0.000002092 0.000000590 18 6 -0.000000298 0.000002038 0.000000936 19 6 0.000000371 0.000001457 0.000000824 20 6 0.000000250 0.000000705 0.000000484 21 6 0.000000018 -0.000000168 -0.000000118 22 6 -0.000000079 -0.000000217 -0.000000087 23 6 -0.000000488 -0.000000364 -0.000000427 24 6 0.000000408 -0.000000385 0.000000007 25 6 0.000001110 -0.000000438 0.000000198 26 6 0.000000898 -0.000000598 0.000000053 27 6 0.000001550 -0.000000660 0.000000288 28 6 0.000002456 -0.000000629 0.000000650 29 6 0.000002674 -0.000000475 0.000000813 30 6 0.000002008 -0.000000414 0.000000574 31 6 0.000003126 -0.000000690 0.000000902 32 1 -0.000001651 -0.000000218 -0.000000764 33 1 -0.000002579 -0.000000648 -0.000001334 34 1 -0.000001927 0.000001424 -0.000000036 35 1 -0.000000206 0.000002653 0.000001270 36 1 0.000000691 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000421 -0.000000546 38 1 0.000000212 -0.000000644 -0.000000237 39 1 0.000001394 -0.000000775 0.000000156 40 1 0.000003357 -0.000000434 0.000001101 41 1 0.000002164 -0.000000298 0.000000703 42 1 0.000000012 -0.000001087 -0.000000549 43 1 -0.000000869 -0.000001378 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 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= 7.28D-12 DEPred=-4.64D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.53189832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.759665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811861 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232177 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294458 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343643 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083606 6.438356 12.146924 27 6 0 0.720962 6.909009 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744447 9.176056 12.536868 30 6 0 1.106516 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634922 5.108484 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934270 1.583069 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646900 4.628550 9.985836 38 1 0 1.216575 5.374960 12.012050 39 1 0 0.571450 6.221782 14.214426 40 1 0 0.611076 10.235980 12.695446 41 1 0 1.258841 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473518 4.011169 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626527 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812673 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300106 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548002 10.504361 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877300 8.762899 7.110750 7.027178 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200167 9.014048 8.993663 41 H 4.954032 9.392007 5.925736 6.578424 6.594204 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436122 5.578500 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694250 18 C 5.457021 4.463551 4.867879 6.859756 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808964 2.298151 7.752033 24 C 8.845134 7.970457 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440284 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344960 5.864173 7.792319 14.363482 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152469 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096092 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430302 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341688 40 H 12.356159 11.481118 9.143443 8.407706 8.940532 41 H 9.922937 9.026630 6.719716 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786725 6.640631 24 C 6.543786 7.632533 7.996969 7.391717 6.289234 25 C 7.848477 8.849792 9.096226 8.427985 7.404183 26 C 8.959490 9.998488 10.339302 9.741481 8.707817 27 C 10.184013 11.161014 11.412147 10.768715 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784312 12.612889 12.634168 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491302 9.164414 8.798785 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058727 12.060373 12.372079 11.771764 10.783470 40 H 9.913773 10.627008 10.454906 9.577577 8.820742 41 H 7.513695 8.311061 8.231250 7.365335 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789516 8.447907 35 H 11.195293 12.224218 12.143846 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373237 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352874 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444499 9.314639 8.853666 11.463614 39 H 2.665394 14.558653 11.651437 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308446 11.142394 41 H 4.583000 10.754394 8.960128 7.903373 9.014748 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425877 10.337564 8.855276 43 H 3.371978 6.051339 7.701076 9.821691 9.108209 41 42 43 41 H 0.000000 42 H 6.495841 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758919170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407002854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2629 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 -0.000000257 -0.000000583 2 9 -0.000001804 0.000002734 0.000000676 3 9 0.000000863 -0.000000017 0.000000332 4 8 -0.000001574 0.000000079 -0.000000579 5 1 -0.000001705 0.000000667 -0.000000346 6 7 -0.000002463 -0.000000379 -0.000001117 7 7 -0.000000935 -0.000000541 -0.000000660 8 7 -0.000001258 -0.000000700 -0.000000842 9 7 0.000000635 -0.000000284 0.000000136 10 7 0.000003692 -0.000000758 0.000001078 11 6 -0.000001674 -0.000000369 -0.000000823 12 6 -0.000002172 -0.000000599 -0.000001189 13 6 -0.000000655 -0.000000869 -0.000000727 14 6 -0.000000702 -0.000000098 -0.000000306 15 6 -0.000000589 0.000000778 0.000000108 16 6 -0.000001276 0.000001398 0.000000215 17 6 -0.000001114 0.000002037 0.000000604 18 6 -0.000000287 0.000002099 0.000000935 19 6 0.000000415 0.000001336 0.000000877 20 6 0.000000263 0.000000741 0.000000467 21 6 0.000000013 -0.000000152 -0.000000051 22 6 -0.000000075 -0.000000195 -0.000000163 23 6 -0.000000524 -0.000000356 -0.000000341 24 6 0.000000424 -0.000000367 -0.000000042 25 6 0.000001111 -0.000000476 0.000000212 26 6 0.000000903 -0.000000584 0.000000058 27 6 0.000001576 -0.000000686 0.000000265 28 6 0.000002445 -0.000000601 0.000000657 29 6 0.000002660 -0.000000483 0.000000797 30 6 0.000001990 -0.000000395 0.000000594 31 6 0.000003140 -0.000000691 0.000000884 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000640 -0.000001344 34 1 -0.000001918 0.000001422 -0.000000040 35 1 -0.000000206 0.000002659 0.000001255 36 1 0.000000703 -0.000000189 0.000000178 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000226 -0.000000638 -0.000000236 39 1 0.000001403 -0.000000774 0.000000164 40 1 0.000003348 -0.000000440 0.000001100 41 1 0.000002153 -0.000000301 0.000000695 42 1 -0.000000001 -0.000001091 -0.000000549 43 1 -0.000000886 -0.000001385 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000012 Search for a local minimum. Step number 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= 4.59D-11 DEPred=-2.76D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.97855386D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.463343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427614 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294450 18 6 0 0.537564 9.448276 2.270508 19 6 0 1.343656 10.155484 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083638 6.438358 12.146933 27 6 0 0.720997 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744417 9.176052 12.536863 30 6 0 1.106484 8.695392 11.293632 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148505 9.934284 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216634 5.374965 12.012065 39 1 0 0.571512 6.221785 14.214443 40 1 0 0.611022 10.235974 12.695435 41 1 0 1.258783 9.376373 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026945 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548015 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877333 8.762896 7.110750 7.027190 39 H 6.720497 12.876455 10.421465 9.388045 9.293860 40 H 7.134599 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859762 13.674859 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123191 35 H 6.247845 5.344957 5.864171 7.792327 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507778 9.416232 4.059949 5.615693 39 H 13.391993 12.562753 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102649 7.267930 8.220964 27 C 12.702961 11.331434 9.338060 8.525687 9.415432 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430291 9.852463 8.139248 7.309608 8.353234 39 H 13.576363 12.119836 10.213313 9.408431 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940531 41 H 9.922945 9.026637 6.719729 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404187 26 C 8.959504 9.998508 10.339321 9.741495 8.707824 27 C 10.184027 11.161033 11.412167 10.768729 9.792245 28 C 10.425581 11.301444 11.383109 10.643800 9.750550 29 C 9.494488 10.305152 10.272047 9.460538 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612901 12.634182 11.874109 11.033893 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995269 10.102561 10.580687 10.073330 8.995896 39 H 11.058746 12.060398 12.372105 11.771782 10.783479 40 H 9.913768 10.627003 10.454902 9.577576 8.820743 41 H 7.513686 8.311049 8.231240 7.365330 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928653 11.474390 10.772802 9.401825 34 H 8.946700 10.225813 10.607211 9.789515 8.447905 35 H 11.195317 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410272 9.523973 8.513086 7.227750 43 H 7.752973 9.007006 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098559 38 H 4.566918 12.444489 9.314623 8.853686 11.463646 39 H 2.665394 14.558646 11.651424 11.032374 13.185331 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754403 8.960134 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425857 10.337547 8.855288 43 H 3.371978 6.051333 7.701048 9.821668 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758192287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406275951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3436 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2425 2202. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000238 -0.000000529 2 9 -0.000001807 0.000002717 0.000000657 3 9 0.000000898 -0.000000007 0.000000350 4 8 -0.000001565 0.000000067 -0.000000583 5 1 -0.000001711 0.000000656 -0.000000333 6 7 -0.000002449 -0.000000341 -0.000001176 7 7 -0.000000934 -0.000000592 -0.000000655 8 7 -0.000001269 -0.000000723 -0.000000870 9 7 0.000000648 -0.000000281 0.000000086 10 7 0.000003696 -0.000000759 0.000001066 11 6 -0.000001676 -0.000000357 -0.000000861 12 6 -0.000002168 -0.000000556 -0.000001109 13 6 -0.000000688 -0.000000890 -0.000000694 14 6 -0.000000710 -0.000000014 -0.000000309 15 6 -0.000000534 0.000000666 0.000000171 16 6 -0.000001255 0.000001414 0.000000206 17 6 -0.000001131 0.000002086 0.000000594 18 6 -0.000000294 0.000002054 0.000000939 19 6 0.000000384 0.000001429 0.000000839 20 6 0.000000235 0.000000713 0.000000465 21 6 0.000000018 -0.000000164 -0.000000099 22 6 -0.000000076 -0.000000217 -0.000000103 23 6 -0.000000490 -0.000000365 -0.000000419 24 6 0.000000411 -0.000000377 -0.000000001 25 6 0.000001109 -0.000000442 0.000000200 26 6 0.000000899 -0.000000597 0.000000048 27 6 0.000001552 -0.000000663 0.000000288 28 6 0.000002455 -0.000000628 0.000000648 29 6 0.000002673 -0.000000474 0.000000813 30 6 0.000002008 -0.000000416 0.000000573 31 6 0.000003128 -0.000000691 0.000000901 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001335 34 1 -0.000001926 0.000001425 -0.000000035 35 1 -0.000000210 0.000002653 0.000001264 36 1 0.000000692 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000419 -0.000000547 38 1 0.000000213 -0.000000642 -0.000000237 39 1 0.000001395 -0.000000775 0.000000158 40 1 0.000003356 -0.000000435 0.000001101 41 1 0.000002162 -0.000000298 0.000000703 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000871 -0.000001380 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 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= -4.87D-11 DEPred=-2.46D-12 R= 1.98D+01 Trust test= 1.98D+01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.11080821D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-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 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.739256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811860 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703250 7.230542 3.464208 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926178 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514199 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235624 17 6 0 0.554568 8.056632 2.294457 18 6 0 0.537553 9.448267 2.270515 19 6 0 1.343645 10.155478 3.146265 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083611 6.438356 12.146925 27 6 0 0.720967 6.909010 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744443 9.176055 12.536867 30 6 0 1.106511 8.695394 11.293637 31 6 0 0.174142 8.771630 14.881318 32 1 0 5.052636 8.090697 0.489249 33 1 0 4.634920 5.108483 3.351428 34 1 0 1.258519 6.267432 3.203580 35 1 0 -0.148521 9.934272 1.583067 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216585 5.374961 12.012053 39 1 0 0.571460 6.221783 14.214429 40 1 0 0.611067 10.235979 12.695444 41 1 0 1.258832 9.376377 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626529 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983515 23 C 1.677479 8.415289 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850621 8.384963 7.272604 7.203080 27 C 6.038812 12.026925 9.400579 8.610376 8.532674 28 C 6.743294 12.239104 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457116 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369988 10.877305 8.762899 7.110750 7.027180 39 H 6.720497 12.876428 10.421467 9.388045 9.293851 40 H 7.134599 11.671308 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674847 19 C 5.527074 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440282 3.704946 4.818495 27 C 12.587322 11.656086 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363485 36 H 6.181467 4.673313 4.143845 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132015 10.507788 9.416245 4.059951 5.615693 39 H 13.392001 12.562762 11.560992 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746120 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569900 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784376 38 H 11.430300 9.852475 8.139263 7.309611 8.353226 39 H 13.576370 12.119845 10.213325 9.408433 10.341690 40 H 12.356160 11.481119 9.143444 8.407707 8.940532 41 H 9.922938 9.026631 6.719718 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487699 4.281428 23 C 6.429808 7.627410 8.222199 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848478 8.849793 9.096227 8.427986 7.404184 26 C 8.959492 9.998491 10.339305 9.741484 8.707818 27 C 10.184015 11.161017 11.412150 10.768717 9.792239 28 C 10.425574 11.301435 11.383098 10.643792 9.750546 29 C 9.494488 10.305151 10.272044 9.460536 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612891 12.634170 11.874100 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995252 10.102539 10.580665 10.073316 8.995889 39 H 11.058730 12.060377 12.372083 11.771767 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513694 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171223 8.915224 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664549 13.857842 12.840702 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946688 10.225802 10.607205 9.789516 8.447906 35 H 11.195297 12.224222 12.143849 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260341 9.410281 9.523975 8.513082 7.227744 43 H 7.752988 9.007020 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008714 3.572829 0.000000 35 H 13.352877 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098551 38 H 4.566917 12.444497 9.314636 8.853669 11.463619 39 H 2.665394 14.558652 11.651435 11.032358 13.185304 40 H 2.667071 13.165142 11.392684 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903371 9.014746 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425874 10.337561 8.855278 43 H 3.371978 6.051338 7.701071 9.821687 9.108210 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758795265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406878947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000024 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3041 2917. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000251 -0.000000574 2 9 -0.000001807 0.000002729 0.000000670 3 9 0.000000872 -0.000000013 0.000000338 4 8 -0.000001574 0.000000081 -0.000000579 5 1 -0.000001706 0.000000664 -0.000000344 6 7 -0.000002462 -0.000000374 -0.000001128 7 7 -0.000000935 -0.000000551 -0.000000657 8 7 -0.000001258 -0.000000701 -0.000000845 9 7 0.000000637 -0.000000283 0.000000132 10 7 0.000003692 -0.000000758 0.000001077 11 6 -0.000001674 -0.000000369 -0.000000829 12 6 -0.000002171 -0.000000591 -0.000001176 13 6 -0.000000658 -0.000000871 -0.000000722 14 6 -0.000000702 -0.000000090 -0.000000307 15 6 -0.000000579 0.000000764 0.000000121 16 6 -0.000001272 0.000001396 0.000000216 17 6 -0.000001116 0.000002047 0.000000604 18 6 -0.000000288 0.000002099 0.000000935 19 6 0.000000412 0.000001347 0.000000872 20 6 0.000000251 0.000000736 0.000000460 21 6 0.000000013 -0.000000152 -0.000000053 22 6 -0.000000075 -0.000000202 -0.000000159 23 6 -0.000000520 -0.000000359 -0.000000353 24 6 0.000000423 -0.000000366 -0.000000040 25 6 0.000001111 -0.000000471 0.000000211 26 6 0.000000901 -0.000000587 0.000000060 27 6 0.000001573 -0.000000680 0.000000269 28 6 0.000002446 -0.000000604 0.000000657 29 6 0.000002661 -0.000000484 0.000000802 30 6 0.000001992 -0.000000395 0.000000593 31 6 0.000003140 -0.000000693 0.000000880 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000641 -0.000001343 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000207 0.000002657 0.000001256 36 1 0.000000702 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000163 40 1 0.000003349 -0.000000440 0.000001100 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000001 -0.000001092 -0.000000549 43 1 -0.000000885 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 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= 7.73D-12 DEPred=-1.74D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.62421485D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-1.371321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364219 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018057 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083635 6.438358 12.146932 27 6 0 0.720994 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744420 9.176053 12.536863 30 6 0 1.106487 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258516 6.267437 3.203575 35 1 0 -0.148507 9.934282 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216629 5.374964 12.012063 39 1 0 0.571506 6.221785 14.214441 40 1 0 0.611027 10.235975 12.695436 41 1 0 1.258788 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607925 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203085 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877330 8.762896 7.110750 7.027189 39 H 6.720497 12.876452 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925740 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587317 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560983 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190226 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238852 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430292 9.852464 8.139250 7.309609 8.353233 39 H 13.576364 12.119837 10.213314 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959503 9.998506 10.339319 9.741494 8.707824 27 C 10.184025 11.161031 11.412165 10.768728 9.792245 28 C 10.425580 11.301443 11.383107 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728090 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164421 8.798790 7.666213 38 H 8.995267 10.102559 10.580684 10.073328 8.995895 39 H 11.058744 12.060396 12.372102 11.771780 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311050 8.231240 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195315 12.224240 12.143860 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007008 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463643 39 H 2.665394 14.558646 11.651426 11.032372 13.185328 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425859 10.337549 8.855287 43 H 3.371978 6.051334 7.701051 9.821671 9.108218 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758249089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406332756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2476 1689. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000239 -0.000000536 2 9 -0.000001807 0.000002719 0.000000659 3 9 0.000000897 -0.000000007 0.000000350 4 8 -0.000001567 0.000000070 -0.000000583 5 1 -0.000001709 0.000000658 -0.000000335 6 7 -0.000002451 -0.000000345 -0.000001168 7 7 -0.000000934 -0.000000585 -0.000000655 8 7 -0.000001267 -0.000000720 -0.000000869 9 7 0.000000646 -0.000000281 0.000000092 10 7 0.000003695 -0.000000759 0.000001067 11 6 -0.000001675 -0.000000358 -0.000000856 12 6 -0.000002168 -0.000000562 -0.000001118 13 6 -0.000000684 -0.000000887 -0.000000698 14 6 -0.000000710 -0.000000026 -0.000000309 15 6 -0.000000540 0.000000679 0.000000164 16 6 -0.000001257 0.000001413 0.000000208 17 6 -0.000001127 0.000002080 0.000000597 18 6 -0.000000293 0.000002062 0.000000938 19 6 0.000000388 0.000001416 0.000000844 20 6 0.000000234 0.000000715 0.000000461 21 6 0.000000017 -0.000000163 -0.000000092 22 6 -0.000000075 -0.000000215 -0.000000112 23 6 -0.000000494 -0.000000365 -0.000000409 24 6 0.000000413 -0.000000375 -0.000000006 25 6 0.000001109 -0.000000446 0.000000202 26 6 0.000000900 -0.000000596 0.000000049 27 6 0.000001555 -0.000000667 0.000000285 28 6 0.000002454 -0.000000624 0.000000650 29 6 0.000002672 -0.000000474 0.000000810 30 6 0.000002006 -0.000000414 0.000000575 31 6 0.000003129 -0.000000690 0.000000900 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002577 -0.000000645 -0.000001337 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000210 0.000002653 0.000001263 36 1 0.000000694 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000419 -0.000000547 38 1 0.000000215 -0.000000642 -0.000000237 39 1 0.000001395 -0.000000775 0.000000159 40 1 0.000003355 -0.000000436 0.000001101 41 1 0.000002161 -0.000000299 0.000000702 42 1 0.000000008 -0.000001089 -0.000000549 43 1 -0.000000873 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.86D-11 DEPred=-1.37D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.22576403D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05473 -0.00000 0.00000 -0.00002 -0.00002 0.05472 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07647 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.033598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233538 5.343869 7.762155 2 9 0 -0.194143 7.364210 1.411650 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811858 5.708086 5.018060 6 7 0 4.878221 6.224143 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045460 2.830640 13 6 0 4.437068 7.514198 4.849669 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056633 2.294456 18 6 0 0.537554 9.448268 2.270514 19 6 0 1.343647 10.155479 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586655 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083614 6.438357 12.146926 27 6 0 0.720971 6.909010 13.395069 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744440 9.176055 12.536867 30 6 0 1.106508 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489250 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267433 3.203580 35 1 0 -0.148519 9.934274 1.583066 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216591 5.374961 12.012054 39 1 0 0.571466 6.221783 14.214431 40 1 0 0.611062 10.235979 12.695443 41 1 0 1.258826 9.376376 10.469784 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288735 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556805 6.030003 4.879617 4.868851 25 C 3.983334 9.784022 7.036721 6.335832 6.300106 26 C 4.663308 10.850623 8.384963 7.272604 7.203080 27 C 6.038812 12.026927 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548005 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225227 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186399 7.624837 5.178450 5.086394 38 H 4.369987 10.877309 8.762898 7.110750 7.027181 39 H 6.720497 12.876431 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392003 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715571 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694253 18 C 5.457020 4.463551 4.867878 6.859757 13.674849 19 C 5.527073 4.017107 4.465790 6.152009 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354486 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704388 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986498 4.119184 3.586318 5.784570 13.123186 35 H 6.247848 5.344959 5.864173 7.792321 14.363487 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416243 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746121 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875190 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011101 8.102657 7.267931 8.220958 27 C 12.702965 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759848 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972131 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852473 8.139261 7.309610 8.353227 39 H 13.576370 12.119844 10.213324 9.408433 10.341691 40 H 12.356161 11.481120 9.143445 8.407707 8.940531 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429809 7.627411 8.222200 7.786727 6.640631 24 C 6.543787 7.632535 7.996971 7.391719 6.289235 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959494 9.998493 10.339307 9.741485 8.707819 27 C 10.184016 11.161019 11.412152 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634172 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995254 10.102541 10.580667 10.073317 8.995890 39 H 11.058732 12.060379 12.372085 11.771768 10.783473 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311058 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869765 7.065001 43 H 2.813103 3.526460 5.232351 5.432887 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425167 13.664549 13.857842 12.840703 11.518349 33 H 9.578158 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225803 10.607206 9.789515 8.447906 35 H 11.195299 12.224224 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260339 9.410280 9.523975 8.513082 7.227745 43 H 7.752986 9.007018 9.373236 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352879 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292049 6.988260 10.098552 38 H 4.566917 12.444496 9.314635 8.853671 11.463622 39 H 2.665394 14.558651 11.651434 11.032360 13.185307 40 H 2.667071 13.165143 11.392685 10.308445 11.142392 41 H 4.583000 10.754397 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425872 10.337559 8.855279 43 H 3.371978 6.051338 7.701069 9.821685 9.108211 41 42 43 41 H 0.000000 42 H 6.495846 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758722825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406806504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3046 2901. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 -0.000000253 -0.000000526 2 9 -0.000001812 0.000002720 0.000000656 3 9 0.000000854 -0.000000017 0.000000327 4 8 -0.000001589 0.000000072 -0.000000581 5 1 -0.000001689 0.000000668 -0.000000344 6 7 -0.000002462 -0.000000369 -0.000001121 7 7 -0.000000930 -0.000000540 -0.000000669 8 7 -0.000001262 -0.000000710 -0.000000838 9 7 0.000000635 -0.000000360 0.000000156 10 7 0.000003697 -0.000000764 0.000001061 11 6 -0.000001674 -0.000000373 -0.000000831 12 6 -0.000002170 -0.000000599 -0.000001186 13 6 -0.000000656 -0.000000863 -0.000000704 14 6 -0.000000731 -0.000000088 -0.000000270 15 6 -0.000000554 0.000000730 0.000000140 16 6 -0.000001261 0.000001407 0.000000218 17 6 -0.000001138 0.000001980 0.000000600 18 6 -0.000000357 0.000001979 0.000000862 19 6 0.000000441 0.000001666 0.000000894 20 6 0.000000323 0.000000616 0.000000534 21 6 -0.000000002 -0.000000166 -0.000000010 22 6 -0.000000064 -0.000000157 -0.000000181 23 6 -0.000000512 -0.000000331 -0.000000386 24 6 0.000000428 -0.000000325 -0.000000077 25 6 0.000001115 -0.000000486 0.000000203 26 6 0.000000913 -0.000000571 0.000000017 27 6 0.000001584 -0.000000741 0.000000254 28 6 0.000002457 -0.000000616 0.000000620 29 6 0.000002669 -0.000000448 0.000000751 30 6 0.000001996 -0.000000430 0.000000580 31 6 0.000003109 -0.000000654 0.000000985 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002573 -0.000000637 -0.000001343 34 1 -0.000001921 0.000001425 -0.000000041 35 1 -0.000000215 0.000002675 0.000001241 36 1 0.000000703 -0.000000218 0.000000172 37 1 -0.000000840 -0.000000397 -0.000000562 38 1 0.000000224 -0.000000626 -0.000000227 39 1 0.000001402 -0.000000774 0.000000177 40 1 0.000003342 -0.000000433 0.000001108 41 1 0.000002148 -0.000000303 0.000000705 42 1 0.000000002 -0.000001096 -0.000000553 43 1 -0.000000885 -0.000001381 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000026 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= 7.28D-12 DEPred=-1.03D-12 R=-7.04D+00 Trust test=-7.04D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.45088608D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 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-3.10147 0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00004 0.00004 -3.08790 D80 0.05472 0.00000 0.00000 0.00004 0.00004 0.05475 D81 0.06404 0.00000 0.00000 0.00004 0.00004 0.06408 D82 -3.07649 0.00000 0.00000 0.00004 0.00004 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.125686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194132 7.364227 1.411634 3 9 0 2.990892 10.101070 4.849366 4 8 0 2.755024 5.899292 5.089551 5 1 0 1.811843 5.708091 5.018055 6 7 0 4.878219 6.224133 1.533841 7 7 0 4.822158 8.232165 2.564846 8 7 0 4.703247 7.230532 3.464214 9 7 0 1.900213 7.716739 8.766760 10 7 0 -0.130803 9.169707 15.926186 11 6 0 4.928111 7.576305 1.427617 12 6 0 4.727038 6.045451 2.830645 13 6 0 4.437062 7.514191 4.849673 14 6 0 2.941333 7.292353 5.172518 15 6 0 2.057297 8.057105 4.145937 16 6 0 1.276687 7.346072 3.235615 17 6 0 0.554578 8.056646 2.294445 18 6 0 0.537570 9.448282 2.270503 19 6 0 1.343661 10.155488 3.146258 20 6 0 2.095174 9.442867 4.036695 21 6 0 2.586647 7.821013 6.499979 22 6 0 2.230692 7.104949 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848035 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721016 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744402 9.176050 12.536861 30 6 0 1.106467 8.695390 11.293629 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052650 8.090685 0.489256 33 1 0 4.634905 5.108474 3.351434 34 1 0 1.258515 6.267442 3.203571 35 1 0 -0.148496 9.934291 1.583051 36 1 0 2.594653 8.895070 6.619307 37 1 0 1.646883 4.628552 9.985834 38 1 0 1.216666 5.374967 12.012072 39 1 0 0.571546 6.221787 14.214451 40 1 0 0.610994 10.235971 12.695430 41 1 0 1.258752 9.376370 10.469769 42 1 0 4.715251 8.544900 5.033082 43 1 0 5.022903 6.850456 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779074 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551579 0.965018 0.000000 6 N 6.823573 5.200336 5.439242 4.154101 4.669980 7 N 6.485004 5.219806 3.473525 4.011169 4.631542 8 N 5.303895 5.311805 3.618120 2.865221 3.618351 9 N 2.598239 7.655614 4.713872 4.189950 4.253854 10 N 9.320864 14.626550 11.545924 11.681449 11.607928 11 C 7.236775 5.126656 4.672860 4.576509 5.108091 12 C 5.570421 5.288731 4.851544 3.002142 3.660182 13 C 4.248342 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330390 1.348839 4.079573 4.160379 3.809786 18 C 7.062625 2.369879 3.618764 5.045737 4.812674 19 C 6.726813 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816583 2.843695 2.389700 2.694598 22 C 1.766739 6.670966 4.151622 2.852399 2.983516 23 C 1.677479 8.415302 6.560755 4.408101 4.360443 24 C 2.557224 8.556817 6.030001 4.879616 4.868854 25 C 3.983333 9.784037 7.036720 6.335832 6.300110 26 C 4.663308 10.850654 8.384960 7.272603 7.203090 27 C 6.038811 12.026959 9.400577 8.610375 8.532684 28 C 6.743293 12.239123 9.259247 9.102690 9.041950 29 C 6.300867 11.310801 8.062255 8.381060 8.348569 30 C 4.997427 10.055713 6.859702 7.001891 6.986010 31 C 8.165362 13.548024 10.504362 10.525684 10.457120 32 H 8.269673 5.376546 5.225232 5.589633 6.057194 33 H 5.027572 5.671934 5.465583 2.679626 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977725 35 H 8.057747 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186411 7.624836 5.178450 5.086398 38 H 4.369987 10.877352 8.762893 7.110749 7.027196 39 H 6.720496 12.876473 10.421463 9.388044 9.293865 40 H 7.134598 11.671298 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925743 6.578422 6.594192 42 H 4.883993 6.213768 2.329986 3.293162 4.059247 43 H 3.905045 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963135 6.875112 6.017507 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783922 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636004 12.033284 16 C 4.138335 3.715570 3.436120 5.578508 12.897956 17 C 4.757152 4.279738 4.388880 6.619452 13.694270 18 C 5.457017 4.463549 4.867876 6.859766 13.674867 19 C 5.527073 4.017107 4.465790 6.152015 12.902417 20 C 4.936585 3.326948 3.467593 5.038953 12.099157 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696069 5.792222 4.838100 1.340349 8.877945 23 C 8.454944 7.935402 6.808957 2.298151 7.752032 24 C 8.845130 7.970454 6.993352 1.333174 6.837657 25 C 10.265073 9.271308 8.354482 2.431122 5.370319 26 C 11.273084 10.440815 9.440268 3.704945 4.818495 27 C 12.587313 11.656076 10.704377 4.843995 3.498975 28 C 12.977268 11.827613 10.998341 5.044029 2.586976 29 C 12.118940 10.814809 10.088132 4.204657 3.500507 30 C 10.751125 9.498031 8.739701 2.823624 4.818340 31 C 14.379613 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603586 14.047419 34 H 3.986494 4.119182 3.586315 5.784576 13.123197 35 H 6.247844 5.344955 5.864170 7.792331 14.363510 36 H 6.181468 4.673315 4.143847 2.546030 9.701626 37 H 9.188232 8.839653 7.657885 3.329748 7.685703 38 H 11.131998 10.507770 9.416223 4.059949 5.615693 39 H 13.391987 12.562748 11.560974 5.803238 3.480454 40 H 12.604965 11.152483 10.535395 4.841804 3.482092 41 H 10.143370 8.746135 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748751 11.938774 43 H 4.000180 3.234101 2.078037 4.614224 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540330 1.555710 0.000000 16 C 4.081025 3.709520 3.552663 2.554511 1.394133 17 C 4.484407 4.662814 4.679436 3.816287 2.384573 18 C 4.846813 5.426293 5.059531 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854326 2.431429 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504604 3.565832 2.556292 3.607205 23 C 8.789342 7.190222 5.611637 4.708011 5.824307 24 C 8.969818 7.610220 5.670952 4.773293 5.745916 25 C 10.326077 9.035670 6.991293 6.140951 7.020064 26 C 11.444587 10.011089 8.102642 7.267929 8.220968 27 C 12.702958 11.331428 9.338054 8.525686 9.415436 28 C 12.949200 11.759843 9.599943 8.809922 9.569907 29 C 11.978226 10.948637 8.688519 7.912545 8.566407 30 C 10.639337 9.578768 7.349330 6.542419 7.238852 31 C 14.318908 13.167371 10.972127 10.203257 10.922697 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281713 3.495569 3.790408 2.785511 2.174627 35 H 5.599660 6.360062 6.128217 5.423205 3.867523 36 H 5.842757 5.198206 2.903945 2.186798 2.666176 37 H 9.628021 7.917808 6.518601 5.651500 6.784380 38 H 11.430284 9.852454 8.139238 7.309606 8.353239 39 H 13.576358 12.119829 10.213305 9.408430 10.341703 40 H 12.356170 11.481126 9.143456 8.407710 8.940530 41 H 9.922950 9.026640 6.719735 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844237 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811635 2.398620 1.384511 0.000000 20 C 2.389183 2.707485 2.354907 1.365825 0.000000 21 C 3.549315 4.676681 4.973448 4.271093 2.989938 22 C 4.494314 5.664455 6.081485 5.487704 4.281430 23 C 6.429816 7.627421 8.222210 7.786734 6.640635 24 C 6.543795 7.632545 7.996981 7.391727 6.289239 25 C 7.848488 8.849806 9.096241 8.427996 7.404189 26 C 8.959512 9.998519 10.339332 9.741503 8.707828 27 C 10.184035 11.161044 11.412178 10.768737 9.792249 28 C 10.425586 11.301451 11.383116 10.643805 9.750553 29 C 9.494489 10.305153 10.272049 9.460540 8.610958 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784326 12.612908 12.634190 11.874115 11.033897 32 H 4.728090 4.846907 5.040025 5.007960 4.812420 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889401 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854822 4.842492 3.900731 2.686903 37 H 7.286111 8.491315 9.164426 8.798794 7.666215 38 H 8.995279 10.102576 10.580701 10.073339 8.995901 39 H 11.058756 12.060412 12.372119 11.771791 10.783484 40 H 9.913767 10.627001 10.454901 9.577576 8.820743 41 H 7.513682 8.311044 8.231235 7.365327 6.487562 42 H 4.061010 5.004970 5.089298 4.185895 2.943457 43 H 4.396154 5.619746 6.097609 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397112 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732738 9.810157 9.939751 11.272959 33 H 4.633203 5.290970 6.669671 7.266761 8.715774 34 H 3.878637 4.599914 6.240417 6.583543 7.951022 35 H 6.010252 7.079629 9.171237 8.915239 9.955954 36 H 1.080695 2.083305 4.442246 3.854803 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827381 2.704205 2.736321 2.159465 39 H 8.132111 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051509 5.869760 7.064996 43 H 2.813101 3.526455 5.232341 5.432878 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664543 13.857842 12.840708 11.518355 33 H 9.578144 10.928647 11.474387 10.772802 9.401824 34 H 8.946708 10.225821 10.607216 9.789516 8.447904 35 H 11.195331 12.224257 12.143871 11.016267 9.869404 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523970 8.513089 7.227753 43 H 7.752962 9.006996 9.373226 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894005 4.154534 0.000000 34 H 11.992361 5.008710 3.572825 0.000000 35 H 13.352901 5.625583 7.021154 4.248711 0.000000 36 H 8.610168 6.653293 5.401845 4.511868 5.828269 37 H 6.580261 10.666330 7.292041 6.988268 10.098565 38 H 4.566918 12.444484 9.314614 8.853697 11.463664 39 H 2.665394 14.558642 11.651416 11.032384 13.185349 40 H 2.667071 13.165153 11.392689 10.308439 11.142388 41 H 4.583000 10.754407 8.960136 7.903358 9.014731 42 H 10.847159 4.578919 3.826672 4.525809 6.122839 43 H 10.749322 5.144597 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425845 10.337538 8.855294 43 H 3.371978 6.051329 7.701033 9.821655 9.108224 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739924 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355843 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757737574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405821233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2459 1714. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000251 -0.000000572 2 9 -0.000001792 0.000002732 0.000000678 3 9 0.000000902 -0.000000012 0.000000344 4 8 -0.000001545 0.000000058 -0.000000583 5 1 -0.000001735 0.000000650 -0.000000330 6 7 -0.000002448 -0.000000341 -0.000001189 7 7 -0.000000937 -0.000000610 -0.000000642 8 7 -0.000001268 -0.000000722 -0.000000873 9 7 0.000000654 -0.000000207 0.000000048 10 7 0.000003697 -0.000000760 0.000001063 11 6 -0.000001677 -0.000000348 -0.000000868 12 6 -0.000002167 -0.000000539 -0.000001091 13 6 -0.000000692 -0.000000906 -0.000000716 14 6 -0.000000670 0.000000020 -0.000000335 15 6 -0.000000557 0.000000673 0.000000151 16 6 -0.000001272 0.000001416 0.000000197 17 6 -0.000001119 0.000002163 0.000000589 18 6 -0.000000225 0.000002147 0.000001013 19 6 0.000000333 0.000001131 0.000000796 20 6 0.000000191 0.000000839 0.000000422 21 6 0.000000033 -0.000000156 -0.000000168 22 6 -0.000000091 -0.000000253 -0.000000053 23 6 -0.000000496 -0.000000383 -0.000000392 24 6 0.000000402 -0.000000430 0.000000045 25 6 0.000001106 -0.000000424 0.000000208 26 6 0.000000890 -0.000000602 0.000000081 27 6 0.000001543 -0.000000629 0.000000299 28 6 0.000002455 -0.000000630 0.000000653 29 6 0.000002669 -0.000000492 0.000000842 30 6 0.000002006 -0.000000398 0.000000582 31 6 0.000003137 -0.000000704 0.000000864 32 1 -0.000001651 -0.000000217 -0.000000765 33 1 -0.000002578 -0.000000652 -0.000001334 34 1 -0.000001923 0.000001419 -0.000000033 35 1 -0.000000197 0.000002634 0.000001286 36 1 0.000000689 -0.000000155 0.000000187 37 1 -0.000000851 -0.000000443 -0.000000530 38 1 0.000000212 -0.000000656 -0.000000243 39 1 0.000001392 -0.000000772 0.000000149 40 1 0.000003361 -0.000000439 0.000001100 41 1 0.000002169 -0.000000294 0.000000697 42 1 0.000000011 -0.000001079 -0.000000544 43 1 -0.000000868 -0.000001381 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000027 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.00D-11 DEPred=-4.13D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-9.35027646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05471 D81 0.06408 -0.00000 0.00000 -0.00004 -0.00004 0.06404 D82 -3.07645 -0.00000 0.00000 -0.00004 -0.00004 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-5.673589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343868 7.762156 2 9 0 -0.194145 7.364207 1.411654 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811862 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900222 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830638 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941344 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145942 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294459 18 6 0 0.537550 9.448266 2.270517 19 6 0 1.343644 10.155477 3.146266 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083607 6.438356 12.146924 27 6 0 0.720962 6.909010 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744446 9.176056 12.536868 30 6 0 1.106515 8.695395 11.293637 31 6 0 0.174141 8.771631 14.881317 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634921 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934271 1.583070 36 1 0 2.594661 8.895069 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216577 5.374961 12.012051 39 1 0 0.571452 6.221783 14.214427 40 1 0 0.611074 10.235980 12.695445 41 1 0 1.258839 9.376377 10.469787 42 1 0 4.715254 8.544909 5.033076 43 1 0 5.022917 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823579 5.200343 5.439237 4.154103 4.669981 7 N 6.485008 5.219811 3.473518 4.011169 4.631542 8 N 5.303901 5.311810 3.618116 2.865222 3.618352 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236779 5.126663 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851540 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479206 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415287 6.560757 4.408102 4.360438 24 C 2.557224 8.556802 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300105 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239101 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062252 8.381061 8.348572 30 C 4.997427 10.055714 6.859699 7.001892 6.986014 31 C 8.165363 13.548001 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225225 5.589634 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624838 5.178450 5.086393 38 H 4.369988 10.877300 8.762899 7.110750 7.027178 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392006 5.925737 6.578424 6.594203 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279742 4.388884 6.619441 13.694249 18 C 5.457021 4.463552 4.867879 6.859755 13.674844 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038948 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993357 1.333174 6.837658 25 C 10.265078 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440284 3.704946 4.818495 27 C 12.587324 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379618 13.175380 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047428 34 H 3.986499 4.119185 3.586319 5.784569 13.123183 35 H 6.247849 5.344960 5.864174 7.792318 14.363481 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392003 12.562763 11.560994 5.803239 3.480454 40 H 12.604958 11.152470 10.535384 4.841802 3.482092 41 H 10.143361 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059534 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607202 23 C 8.789347 7.190230 5.611644 4.708012 5.824303 24 C 8.969822 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035677 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949202 11.759850 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167377 10.972133 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281718 3.495575 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784375 38 H 11.430302 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143444 8.407706 8.940531 41 H 9.922937 9.026630 6.719717 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081477 5.487699 4.281427 23 C 6.429807 7.627408 8.222198 7.786725 6.640631 24 C 6.543786 7.632532 7.996968 7.391717 6.289234 25 C 7.848477 8.849791 9.096225 8.427984 7.404183 26 C 8.959490 9.998488 10.339301 9.741481 8.707817 27 C 10.184012 11.161014 11.412146 10.768715 9.792238 28 C 10.425573 11.301433 11.383095 10.643790 9.750545 29 C 9.494487 10.305150 10.272043 9.460534 8.610954 30 C 8.171978 9.038688 9.072334 8.280564 7.362018 31 C 11.784312 12.612889 12.634168 11.874098 11.033887 32 H 4.728093 4.846912 5.040029 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286102 8.491302 9.164413 8.798784 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058727 12.060373 12.372079 11.771764 10.783470 40 H 9.913772 10.627007 10.454904 9.577576 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633204 5.290975 6.669681 7.266769 8.715782 34 H 3.878635 4.599909 6.240407 6.583534 7.951012 35 H 6.010248 7.079620 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869767 7.065002 43 H 2.813103 3.526462 5.232353 5.432890 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789515 8.447906 35 H 11.195292 12.224217 12.143845 11.016259 9.869400 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373238 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352873 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292051 6.988258 10.098549 38 H 4.566917 12.444499 9.314639 8.853666 11.463614 39 H 2.665394 14.558653 11.651438 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308445 11.142392 41 H 4.583000 10.754395 8.960128 7.903372 9.014746 42 H 10.847164 4.578919 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425877 10.337563 8.855276 43 H 3.371978 6.051340 7.701076 9.821691 9.108210 41 42 43 41 H 0.000000 42 H 6.495842 0.000000 43 H 6.739901 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758769441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406853130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2646 587. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 -0.000000245 -0.000000583 2 9 -0.000001810 0.000002728 0.000000672 3 9 0.000000883 -0.000000004 0.000000353 4 8 -0.000001575 0.000000098 -0.000000578 5 1 -0.000001701 0.000000668 -0.000000349 6 7 -0.000002464 -0.000000383 -0.000001115 7 7 -0.000000936 -0.000000535 -0.000000658 8 7 -0.000001254 -0.000000692 -0.000000846 9 7 0.000000629 -0.000000286 0.000000155 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001673 -0.000000374 -0.000000816 12 6 -0.000002175 -0.000000603 -0.000001193 13 6 -0.000000653 -0.000000864 -0.000000726 14 6 -0.000000710 -0.000000130 -0.000000323 15 6 -0.000000584 0.000000789 0.000000120 16 6 -0.000001276 0.000001383 0.000000214 17 6 -0.000001106 0.000002037 0.000000610 18 6 -0.000000286 0.000002121 0.000000936 19 6 0.000000427 0.000001315 0.000000890 20 6 0.000000230 0.000000739 0.000000431 21 6 0.000000011 -0.000000147 -0.000000023 22 6 -0.000000071 -0.000000203 -0.000000186 23 6 -0.000000525 -0.000000363 -0.000000338 24 6 0.000000429 -0.000000355 -0.000000058 25 6 0.000001110 -0.000000479 0.000000215 26 6 0.000000903 -0.000000589 0.000000056 27 6 0.000001578 -0.000000690 0.000000264 28 6 0.000002443 -0.000000599 0.000000661 29 6 0.000002660 -0.000000481 0.000000795 30 6 0.000001991 -0.000000392 0.000000591 31 6 0.000003143 -0.000000692 0.000000881 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002570 -0.000000639 -0.000001347 34 1 -0.000001917 0.000001423 -0.000000040 35 1 -0.000000210 0.000002657 0.000001249 36 1 0.000000705 -0.000000193 0.000000176 37 1 -0.000000845 -0.000000414 -0.000000546 38 1 0.000000226 -0.000000635 -0.000000237 39 1 0.000001404 -0.000000775 0.000000165 40 1 0.000003347 -0.000000440 0.000001099 41 1 0.000002152 -0.000000303 0.000000696 42 1 -0.000000004 -0.000001095 -0.000000549 43 1 -0.000000889 -0.000001387 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 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 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= 3.23D-11 DEPred=-5.67D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.86432279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.023081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194136 7.364222 1.411640 3 9 0 2.990892 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708090 5.018057 6 7 0 4.878219 6.224137 1.533838 7 7 0 4.822156 8.232168 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056642 2.294449 18 6 0 0.537565 9.448278 2.270507 19 6 0 1.343657 10.155485 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083642 6.438358 12.146934 27 6 0 0.721002 6.909011 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744413 9.176052 12.536862 30 6 0 1.106479 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052645 8.090689 0.489254 33 1 0 4.634909 5.108476 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148503 9.934286 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646886 4.628551 9.985835 38 1 0 1.216643 5.374965 12.012067 39 1 0 0.571521 6.221786 14.214445 40 1 0 0.611014 10.235973 12.695434 41 1 0 1.258774 9.376372 10.469773 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850458 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062254 8.381060 8.348570 30 C 4.997427 10.055712 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877338 8.762895 7.110750 7.027191 39 H 6.720497 12.876459 10.421465 9.388045 9.293861 40 H 7.134598 11.671299 8.200172 9.014047 8.993656 41 H 4.954032 9.391989 5.925742 6.578423 6.594194 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388881 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845131 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152480 10.535393 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991296 6.140951 7.020062 26 C 11.444590 10.011094 8.102647 7.267930 8.220965 27 C 12.702960 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917811 6.518604 5.651500 6.784379 38 H 11.430289 9.852461 8.139245 7.309608 8.353235 39 H 13.576362 12.119834 10.213311 9.408431 10.341699 40 H 12.356167 11.481125 9.143453 8.407709 8.940530 41 H 9.922946 9.026638 6.719731 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222207 7.786731 6.640634 24 C 6.543792 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096236 8.427993 7.404188 26 C 8.959506 9.998510 10.339324 9.741497 8.707825 27 C 10.184028 11.161036 11.412169 10.768731 9.792246 28 C 10.425582 11.301445 11.383110 10.643801 9.750551 29 C 9.494487 10.305151 10.272046 9.460538 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995271 10.102565 10.580690 10.073332 8.995897 39 H 11.058748 12.060401 12.372108 11.771784 10.783480 40 H 9.913767 10.627001 10.454901 9.577576 8.820742 41 H 7.513684 8.311047 8.231238 7.365328 6.487563 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928652 11.474390 10.772802 9.401825 34 H 8.946702 10.225815 10.607212 9.789515 8.447904 35 H 11.195320 12.224245 12.143863 11.016264 9.869401 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260328 9.410270 9.523972 8.513087 7.227751 43 H 7.752971 9.007004 9.373230 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352893 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988265 10.098560 38 H 4.566918 12.444488 9.314621 8.853689 11.463650 39 H 2.665394 14.558645 11.651423 11.032376 13.185335 40 H 2.667071 13.165150 11.392688 10.308439 11.142388 41 H 4.583000 10.754404 8.960135 7.903361 9.014734 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425854 10.337545 8.855290 43 H 3.371978 6.051333 7.701045 9.821665 9.108221 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739919 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758048494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406132158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000031 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2687 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2332 1508. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000232 -0.000000527 2 9 -0.000001813 0.000002710 0.000000648 3 9 0.000000903 -0.000000005 0.000000352 4 8 -0.000001569 0.000000071 -0.000000582 5 1 -0.000001707 0.000000654 -0.000000332 6 7 -0.000002449 -0.000000336 -0.000001180 7 7 -0.000000934 -0.000000596 -0.000000654 8 7 -0.000001269 -0.000000723 -0.000000871 9 7 0.000000647 -0.000000280 0.000000086 10 7 0.000003694 -0.000000756 0.000001071 11 6 -0.000001675 -0.000000359 -0.000000864 12 6 -0.000002166 -0.000000554 -0.000001105 13 6 -0.000000688 -0.000000889 -0.000000688 14 6 -0.000000713 -0.000000015 -0.000000310 15 6 -0.000000531 0.000000671 0.000000175 16 6 -0.000001247 0.000001414 0.000000214 17 6 -0.000001130 0.000002082 0.000000598 18 6 -0.000000296 0.000002064 0.000000935 19 6 0.000000393 0.000001432 0.000000848 20 6 0.000000221 0.000000704 0.000000456 21 6 0.000000018 -0.000000161 -0.000000099 22 6 -0.000000074 -0.000000225 -0.000000108 23 6 -0.000000488 -0.000000368 -0.000000423 24 6 0.000000410 -0.000000373 0.000000001 25 6 0.000001109 -0.000000440 0.000000200 26 6 0.000000898 -0.000000598 0.000000052 27 6 0.000001549 -0.000000649 0.000000291 28 6 0.000002453 -0.000000626 0.000000655 29 6 0.000002672 -0.000000482 0.000000823 30 6 0.000002008 -0.000000414 0.000000576 31 6 0.000003135 -0.000000700 0.000000876 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001335 34 1 -0.000001927 0.000001426 -0.000000037 35 1 -0.000000213 0.000002652 0.000001262 36 1 0.000000693 -0.000000193 0.000000180 37 1 -0.000000846 -0.000000420 -0.000000545 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001394 -0.000000775 0.000000155 40 1 0.000003357 -0.000000437 0.000001100 41 1 0.000002163 -0.000000298 0.000000703 42 1 0.000000010 -0.000001090 -0.000000550 43 1 -0.000000870 -0.000001379 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000012 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -2.14D-11 DEPred=-3.02D-12 R= 7.07D+00 Trust test= 7.07D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.10264952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 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-3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.633454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411652 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811860 5.708085 5.018061 6 7 0 4.878221 6.224145 1.533834 7 7 0 4.822151 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169712 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346062 3.235624 17 6 0 0.554568 8.056631 2.294458 18 6 0 0.537552 9.448267 2.270516 19 6 0 1.343645 10.155477 3.146265 20 6 0 2.095167 9.442861 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083609 6.438356 12.146925 27 6 0 0.720965 6.909009 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744444 9.176056 12.536868 30 6 0 1.106513 8.695394 11.293637 31 6 0 0.174142 8.771631 14.881318 32 1 0 5.052635 8.090697 0.489249 33 1 0 4.634921 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148522 9.934272 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216581 5.374961 12.012052 39 1 0 0.571456 6.221783 14.214428 40 1 0 0.611070 10.235980 12.695445 41 1 0 1.258835 9.376377 10.469786 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850466 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850619 8.384963 7.272604 7.203079 27 C 6.038812 12.026923 9.400579 8.610376 8.532674 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310798 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548002 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435570 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086394 38 H 4.369988 10.877303 8.762899 7.110750 7.027179 39 H 6.720497 12.876426 10.421467 9.388045 9.293851 40 H 7.134599 11.671308 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388884 6.619442 13.694251 18 C 5.457021 4.463551 4.867879 6.859756 13.674846 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326945 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827614 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784569 13.123184 35 H 6.247849 5.344960 5.864173 7.792319 14.363483 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507789 9.416246 4.059951 5.615693 39 H 13.392002 12.562762 11.560993 5.803239 3.480454 40 H 12.604958 11.152470 10.535385 4.841802 3.482092 41 H 10.143361 8.746119 8.096094 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102659 7.267931 8.220957 27 C 12.702966 11.331441 9.338069 8.525688 9.415426 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430300 9.852476 8.139264 7.309611 8.353225 39 H 13.576371 12.119846 10.213326 9.408433 10.341689 40 H 12.356160 11.481119 9.143444 8.407707 8.940532 41 H 9.922938 9.026630 6.719718 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281428 23 C 6.429808 7.627409 8.222199 7.786726 6.640631 24 C 6.543786 7.632533 7.996969 7.391718 6.289234 25 C 7.848478 8.849792 9.096226 8.427985 7.404183 26 C 8.959491 9.998490 10.339303 9.741483 8.707818 27 C 10.184014 11.161016 11.412148 10.768716 9.792239 28 C 10.425574 11.301434 11.383097 10.643791 9.750545 29 C 9.494487 10.305150 10.272044 9.460535 8.610954 30 C 8.171978 9.038689 9.072334 8.280564 7.362019 31 C 11.784313 12.612890 12.634169 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995251 10.102537 10.580663 10.073314 8.995889 39 H 11.058729 12.060375 12.372081 11.771765 10.783471 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715782 34 H 3.878635 4.599909 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171222 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664550 13.857842 12.840702 11.518348 33 H 9.578160 10.928662 11.474395 10.772802 9.401824 34 H 8.946687 10.225801 10.607205 9.789515 8.447906 35 H 11.195295 12.224220 12.143847 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260342 9.410282 9.523976 8.513081 7.227744 43 H 7.752989 9.007021 9.373237 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572829 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444498 9.314637 8.853667 11.463617 39 H 2.665394 14.558652 11.651436 11.032357 13.185302 40 H 2.667071 13.165142 11.392684 10.308445 11.142393 41 H 4.583000 10.754395 8.960128 7.903371 9.014746 42 H 10.847164 4.578919 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425875 10.337562 8.855277 43 H 3.371978 6.051339 7.701073 9.821689 9.108210 41 42 43 41 H 0.000000 42 H 6.495843 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758803035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406886719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2143 1810. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 -0.000000251 -0.000000577 2 9 -0.000001807 0.000002730 0.000000672 3 9 0.000000875 -0.000000009 0.000000341 4 8 -0.000001575 0.000000086 -0.000000578 5 1 -0.000001704 0.000000664 -0.000000346 6 7 -0.000002463 -0.000000377 -0.000001122 7 7 -0.000000935 -0.000000547 -0.000000656 8 7 -0.000001258 -0.000000699 -0.000000844 9 7 0.000000636 -0.000000283 0.000000135 10 7 0.000003691 -0.000000758 0.000001078 11 6 -0.000001674 -0.000000370 -0.000000826 12 6 -0.000002171 -0.000000594 -0.000001183 13 6 -0.000000655 -0.000000869 -0.000000725 14 6 -0.000000703 -0.000000099 -0.000000306 15 6 -0.000000583 0.000000770 0.000000116 16 6 -0.000001273 0.000001396 0.000000217 17 6 -0.000001111 0.000002042 0.000000606 18 6 -0.000000290 0.000002102 0.000000933 19 6 0.000000414 0.000001345 0.000000874 20 6 0.000000249 0.000000731 0.000000455 21 6 0.000000012 -0.000000152 -0.000000045 22 6 -0.000000074 -0.000000200 -0.000000168 23 6 -0.000000523 -0.000000361 -0.000000347 24 6 0.000000425 -0.000000364 -0.000000047 25 6 0.000001111 -0.000000474 0.000000213 26 6 0.000000901 -0.000000589 0.000000062 27 6 0.000001575 -0.000000682 0.000000267 28 6 0.000002444 -0.000000601 0.000000662 29 6 0.000002660 -0.000000485 0.000000800 30 6 0.000001991 -0.000000391 0.000000594 31 6 0.000003142 -0.000000694 0.000000877 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001344 34 1 -0.000001919 0.000001422 -0.000000042 35 1 -0.000000206 0.000002657 0.000001256 36 1 0.000000703 -0.000000193 0.000000176 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000225 -0.000000638 -0.000000237 39 1 0.000001403 -0.000000774 0.000000162 40 1 0.000003349 -0.000000440 0.000001099 41 1 0.000002154 -0.000000302 0.000000695 42 1 -0.000000001 -0.000001093 -0.000000549 43 1 -0.000000886 -0.000001384 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 1.09D-11 DEPred=-2.63D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.17878969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.821721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364219 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533837 7 7 0 4.822155 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926183 11 6 0 4.928107 7.576310 1.427614 12 6 0 4.727041 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294450 18 6 0 0.537563 9.448276 2.270509 19 6 0 1.343655 10.155483 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083637 6.438358 12.146932 27 6 0 0.720996 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593656 29 6 0 0.744418 9.176052 12.536863 30 6 0 1.106485 8.695392 11.293632 31 6 0 0.174148 8.771628 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148506 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216632 5.374965 12.012064 39 1 0 0.571510 6.221785 14.214442 40 1 0 0.611024 10.235975 12.695436 41 1 0 1.258785 9.376373 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485005 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850639 8.384962 7.272604 7.203086 27 C 6.038812 12.026944 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877332 8.762896 7.110750 7.027189 39 H 6.720497 12.876453 10.421465 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463549 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273089 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363499 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132006 10.507778 9.416232 4.059950 5.615693 39 H 13.391993 12.562754 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614227 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102649 7.267930 8.220964 27 C 12.702961 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430291 9.852463 8.139249 7.309608 8.353233 39 H 13.576364 12.119836 10.213314 9.408432 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026637 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627416 8.222205 7.786730 6.640634 24 C 6.543791 7.632540 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096235 8.427992 7.404187 26 C 8.959504 9.998507 10.339320 9.741494 8.707824 27 C 10.184026 11.161032 11.412166 10.768728 9.792245 28 C 10.425580 11.301444 11.383108 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634181 11.874108 11.033893 32 H 4.728090 4.846908 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491310 9.164421 8.798790 7.666214 38 H 8.995268 10.102560 10.580685 10.073329 8.995896 39 H 11.058745 12.060397 12.372103 11.771781 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951018 35 H 6.010251 7.079626 9.171230 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928654 11.474390 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195316 12.224241 12.143861 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410272 9.523973 8.513086 7.227750 43 H 7.752974 9.007007 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008711 3.572827 0.000000 35 H 13.352890 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988264 10.098559 38 H 4.566918 12.444490 9.314624 8.853685 11.463645 39 H 2.665394 14.558646 11.651425 11.032373 13.185329 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754402 8.960134 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425858 10.337548 8.855288 43 H 3.371978 6.051334 7.701049 9.821669 9.108219 41 42 43 41 H 0.000000 42 H 6.495858 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758180032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406263698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000024 0.000014 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2053 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3191 992. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000237 -0.000000535 2 9 -0.000001808 0.000002717 0.000000657 3 9 0.000000897 -0.000000007 0.000000349 4 8 -0.000001567 0.000000069 -0.000000583 5 1 -0.000001708 0.000000658 -0.000000334 6 7 -0.000002450 -0.000000343 -0.000001170 7 7 -0.000000934 -0.000000587 -0.000000656 8 7 -0.000001268 -0.000000721 -0.000000870 9 7 0.000000647 -0.000000281 0.000000089 10 7 0.000003695 -0.000000757 0.000001070 11 6 -0.000001675 -0.000000358 -0.000000858 12 6 -0.000002167 -0.000000561 -0.000001115 13 6 -0.000000685 -0.000000887 -0.000000695 14 6 -0.000000712 -0.000000023 -0.000000306 15 6 -0.000000538 0.000000678 0.000000166 16 6 -0.000001255 0.000001414 0.000000209 17 6 -0.000001129 0.000002078 0.000000597 18 6 -0.000000295 0.000002060 0.000000935 19 6 0.000000390 0.000001424 0.000000846 20 6 0.000000234 0.000000711 0.000000462 21 6 0.000000017 -0.000000163 -0.000000095 22 6 -0.000000075 -0.000000216 -0.000000111 23 6 -0.000000492 -0.000000366 -0.000000412 24 6 0.000000412 -0.000000375 -0.000000003 25 6 0.000001109 -0.000000445 0.000000201 26 6 0.000000899 -0.000000597 0.000000051 27 6 0.000001553 -0.000000658 0.000000287 28 6 0.000002453 -0.000000623 0.000000654 29 6 0.000002671 -0.000000479 0.000000817 30 6 0.000002006 -0.000000413 0.000000576 31 6 0.000003133 -0.000000696 0.000000886 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002578 -0.000000645 -0.000001336 34 1 -0.000001926 0.000001425 -0.000000036 35 1 -0.000000211 0.000002653 0.000001263 36 1 0.000000694 -0.000000189 0.000000180 37 1 -0.000000847 -0.000000419 -0.000000546 38 1 0.000000214 -0.000000642 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000437 0.000001100 41 1 0.000002162 -0.000000299 0.000000702 42 1 0.000000009 -0.000001089 -0.000000550 43 1 -0.000000872 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000008 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= -9.09D-13 DEPred=-1.82D-12 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.63571426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07647 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-1.400660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235623 17 6 0 0.554569 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083612 6.438356 12.146926 27 6 0 0.720969 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593653 29 6 0 0.744441 9.176055 12.536867 30 6 0 1.106509 8.695394 11.293637 31 6 0 0.174143 8.771630 14.881318 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216588 5.374961 12.012053 39 1 0 0.571463 6.221783 14.214430 40 1 0 0.611064 10.235979 12.695444 41 1 0 1.258829 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877307 8.762899 7.110750 7.027180 39 H 6.720497 12.876430 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527074 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440282 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132015 10.507788 9.416244 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604958 11.152471 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309611 8.353226 39 H 13.576370 12.119845 10.213324 9.408433 10.341690 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922938 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848479 8.849793 9.096227 8.427986 7.404184 26 C 8.959493 9.998492 10.339306 9.741484 8.707819 27 C 10.184015 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102540 10.580666 10.073316 8.995889 39 H 11.058731 12.060378 12.372084 11.771767 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195298 12.224223 12.143849 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352878 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444497 9.314636 8.853670 11.463621 39 H 2.665394 14.558651 11.651435 11.032359 13.185306 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903371 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855278 43 H 3.371978 6.051338 7.701070 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758734201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406817882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2335 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000250 -0.000000571 2 9 -0.000001807 0.000002728 0.000000669 3 9 0.000000874 -0.000000011 0.000000339 4 8 -0.000001574 0.000000082 -0.000000578 5 1 -0.000001705 0.000000663 -0.000000344 6 7 -0.000002461 -0.000000372 -0.000001130 7 7 -0.000000934 -0.000000554 -0.000000657 8 7 -0.000001260 -0.000000702 -0.000000845 9 7 0.000000638 -0.000000283 0.000000129 10 7 0.000003691 -0.000000757 0.000001078 11 6 -0.000001674 -0.000000369 -0.000000832 12 6 -0.000002170 -0.000000588 -0.000001174 13 6 -0.000000659 -0.000000872 -0.000000720 14 6 -0.000000703 -0.000000087 -0.000000305 15 6 -0.000000578 0.000000760 0.000000122 16 6 -0.000001270 0.000001398 0.000000216 17 6 -0.000001116 0.000002047 0.000000604 18 6 -0.000000290 0.000002096 0.000000934 19 6 0.000000411 0.000001357 0.000000871 20 6 0.000000250 0.000000730 0.000000460 21 6 0.000000014 -0.000000152 -0.000000054 22 6 -0.000000075 -0.000000203 -0.000000158 23 6 -0.000000519 -0.000000361 -0.000000357 24 6 0.000000422 -0.000000366 -0.000000039 25 6 0.000001111 -0.000000469 0.000000210 26 6 0.000000901 -0.000000589 0.000000062 27 6 0.000001571 -0.000000676 0.000000270 28 6 0.000002445 -0.000000604 0.000000660 29 6 0.000002661 -0.000000486 0.000000804 30 6 0.000001992 -0.000000394 0.000000592 31 6 0.000003142 -0.000000696 0.000000874 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002573 -0.000000641 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000041 35 1 -0.000000207 0.000002657 0.000001256 36 1 0.000000702 -0.000000193 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000161 40 1 0.000003350 -0.000000440 0.000001099 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000001 -0.000001093 -0.000000549 43 1 -0.000000884 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -3.18D-12 DEPred=-1.40D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.24991914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.063327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018058 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130811 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514195 4.849670 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235620 17 6 0 0.554573 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083634 6.438358 12.146931 27 6 0 0.720992 6.909010 13.395075 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744421 9.176053 12.536864 30 6 0 1.106488 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489252 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258517 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583060 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216626 5.374964 12.012063 39 1 0 0.571504 6.221785 14.214440 40 1 0 0.611029 10.235975 12.695437 41 1 0 1.258790 9.376373 10.469777 42 1 0 4.715252 8.544904 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236777 5.126659 4.672856 4.576510 5.108091 12 C 5.570425 5.288734 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415295 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850637 8.384962 7.272604 7.203085 27 C 6.038812 12.026942 9.400578 8.610376 8.532679 28 C 6.743293 12.239113 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548013 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671937 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877329 8.762896 7.110750 7.027188 39 H 6.720497 12.876450 10.421466 9.388045 9.293858 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391994 5.925740 6.578423 6.594197 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859761 13.674857 19 C 5.527073 4.017106 4.465789 6.152012 12.902409 20 C 4.936584 3.326946 3.467593 5.038951 12.099152 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808961 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123190 35 H 6.247846 5.344957 5.864171 7.792325 14.363497 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416234 4.059950 5.615693 39 H 13.391994 12.562755 11.560983 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746127 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611641 4.708012 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991297 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331435 9.338062 8.525687 9.415431 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948636 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852465 8.139250 7.309609 8.353232 39 H 13.576364 12.119837 10.213315 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719727 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996975 7.391722 6.289236 25 C 7.848483 8.849799 9.096234 8.427991 7.404187 26 C 8.959502 9.998505 10.339318 9.741493 8.707823 27 C 10.184025 11.161031 11.412164 10.768727 9.792244 28 C 10.425580 11.301443 11.383107 10.643798 9.750549 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784319 12.612899 12.634180 11.874107 11.033893 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798789 7.666213 38 H 8.995266 10.102557 10.580683 10.073328 8.995895 39 H 11.058743 12.060395 12.372101 11.771779 10.783478 40 H 9.913769 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311051 8.231241 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240412 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915231 9.955944 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051513 5.869763 7.064998 43 H 2.813102 3.526458 5.232347 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928655 11.474391 10.772802 9.401825 34 H 8.946698 10.225811 10.607210 9.789515 8.447905 35 H 11.195314 12.224239 12.143859 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260332 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007009 9.373232 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444491 9.314625 8.853683 11.463642 39 H 2.665394 14.558647 11.651426 11.032371 13.185326 40 H 2.667071 13.165147 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903364 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425860 10.337549 8.855286 43 H 3.371978 6.051334 7.701052 9.821672 9.108218 41 42 43 41 H 0.000000 42 H 6.495856 0.000000 43 H 6.739914 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758247818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406331487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000019 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2459 1714. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 -0.000000236 -0.000000586 2 9 -0.000001802 0.000002726 0.000000672 3 9 0.000000914 -0.000000004 0.000000359 4 8 -0.000001551 0.000000079 -0.000000580 5 1 -0.000001726 0.000000654 -0.000000334 6 7 -0.000002451 -0.000000348 -0.000001177 7 7 -0.000000938 -0.000000597 -0.000000644 8 7 -0.000001265 -0.000000712 -0.000000876 9 7 0.000000648 -0.000000198 0.000000066 10 7 0.000003689 -0.000000752 0.000001086 11 6 -0.000001675 -0.000000354 -0.000000855 12 6 -0.000002168 -0.000000552 -0.000001106 13 6 -0.000000687 -0.000000896 -0.000000713 14 6 -0.000000680 -0.000000027 -0.000000349 15 6 -0.000000565 0.000000718 0.000000145 16 6 -0.000001267 0.000001401 0.000000207 17 6 -0.000001105 0.000002149 0.000000600 18 6 -0.000000220 0.000002193 0.000001015 19 6 0.000000360 0.000001075 0.000000825 20 6 0.000000157 0.000000844 0.000000382 21 6 0.000000034 -0.000000146 -0.000000141 22 6 -0.000000087 -0.000000266 -0.000000088 23 6 -0.000000501 -0.000000394 -0.000000376 24 6 0.000000406 -0.000000421 0.000000036 25 6 0.000001105 -0.000000430 0.000000209 26 6 0.000000887 -0.000000613 0.000000094 27 6 0.000001541 -0.000000598 0.000000301 28 6 0.000002442 -0.000000611 0.000000691 29 6 0.000002663 -0.000000515 0.000000867 30 6 0.000002002 -0.000000378 0.000000588 31 6 0.000003164 -0.000000735 0.000000782 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002577 -0.000000649 -0.000001337 34 1 -0.000001924 0.000001421 -0.000000035 35 1 -0.000000202 0.000002633 0.000001278 36 1 0.000000693 -0.000000160 0.000000186 37 1 -0.000000852 -0.000000442 -0.000000527 38 1 0.000000214 -0.000000655 -0.000000247 39 1 0.000001395 -0.000000775 0.000000142 40 1 0.000003363 -0.000000443 0.000001092 41 1 0.000002168 -0.000000297 0.000000692 42 1 0.000000007 -0.000001084 -0.000000545 43 1 -0.000000872 -0.000001384 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000028 Search for a local minimum. Step number 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.96D-11 DEPred=-1.06D-12 R=-2.78D+01 Trust test=-2.78D+01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-8.12244189D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 -0.00004 0.06402 D82 -3.07647 -0.00000 0.00000 -0.00004 -0.00004 -3.07650 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-4.199480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343868 7.762157 2 9 0 -0.194149 7.364201 1.411659 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811867 5.708083 5.018063 6 7 0 4.878221 6.224149 1.533830 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230546 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169714 15.926175 11 6 0 4.928100 7.576322 1.427607 12 6 0 4.727049 6.045465 2.830636 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235628 17 6 0 0.554564 8.056626 2.294463 18 6 0 0.537545 9.448261 2.270521 19 6 0 1.343639 10.155473 3.146268 20 6 0 2.095165 9.442859 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230709 7.104947 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083592 6.438355 12.146920 27 6 0 0.720947 6.909009 13.395063 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744459 9.176058 12.536870 30 6 0 1.106529 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881315 32 1 0 5.052628 8.090702 0.489246 33 1 0 4.634927 5.108486 3.351425 34 1 0 1.258520 6.267428 3.203585 35 1 0 -0.148532 9.934265 1.583075 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646904 4.628549 9.985837 38 1 0 1.216551 5.374959 12.012045 39 1 0 0.571424 6.221782 14.214420 40 1 0 0.611097 10.235983 12.695450 41 1 0 1.258864 9.376379 10.469792 42 1 0 4.715255 8.544912 5.033074 43 1 0 5.022921 6.850470 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439235 4.154103 4.669982 7 N 6.485009 5.219812 3.473516 4.011169 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713875 4.189951 4.253850 10 N 9.320866 14.626519 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983513 23 C 1.677479 8.415283 6.560758 4.408102 4.360437 24 C 2.557224 8.556798 6.030004 4.879617 4.868849 25 C 3.983334 9.784013 7.036722 6.335833 6.300104 26 C 4.663309 10.850606 8.384965 7.272604 7.203075 27 C 6.038813 12.026910 9.400581 8.610376 8.532670 28 C 6.743294 12.239095 9.259247 9.102691 9.041945 29 C 6.300869 11.310797 8.062251 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547994 10.504362 10.525685 10.457114 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186391 7.624839 5.178451 5.086392 38 H 4.369988 10.877285 8.762902 7.110751 7.027173 39 H 6.720497 12.876409 10.421470 9.388045 9.293846 40 H 7.134599 11.671310 8.200166 9.014049 8.993664 41 H 4.954032 9.392011 5.925735 6.578425 6.594207 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905057 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635998 12.033273 16 C 4.138340 3.715572 3.436124 5.578498 12.897937 17 C 4.757157 4.279742 4.388885 6.619439 13.694243 18 C 5.457021 4.463552 4.867880 6.859753 13.674838 19 C 5.527073 4.017106 4.465790 6.152005 12.902395 20 C 4.936582 3.326944 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370731 9.902367 22 C 6.696072 5.792224 4.838104 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752033 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656090 10.704395 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586975 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123179 35 H 6.247850 5.344961 5.864175 7.792314 14.363473 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132023 10.507796 9.416254 4.059952 5.615692 39 H 13.392007 12.562768 11.561000 5.803240 3.480454 40 H 12.604955 11.152466 10.535381 4.841801 3.482092 41 H 10.143358 8.746113 8.096089 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554512 1.394133 17 C 4.484412 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332846 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190232 5.611646 4.708012 5.824301 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035679 6.991302 6.140951 7.020056 26 C 11.444600 10.011109 8.102666 7.267932 8.220953 27 C 12.702970 11.331446 9.338075 8.525688 9.415422 28 C 12.949202 11.759852 9.599951 8.809922 9.569897 29 C 11.978219 10.948635 8.688513 7.912542 8.566404 30 C 10.639330 9.578765 7.349322 6.542416 7.238851 31 C 14.318910 13.167379 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198205 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784374 38 H 11.430307 9.852484 8.139274 7.309613 8.353220 39 H 13.576376 12.119853 10.213334 9.408434 10.341684 40 H 12.356156 11.481117 9.143440 8.407705 8.940532 41 H 9.922933 9.026627 6.719712 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081475 5.487697 4.281427 23 C 6.429804 7.627405 8.222195 7.786723 6.640630 24 C 6.543783 7.632529 7.996965 7.391714 6.289232 25 C 7.848474 8.849787 9.096221 8.427981 7.404181 26 C 8.959484 9.998480 10.339293 9.741475 8.707814 27 C 10.184006 11.161005 11.412137 10.768708 9.792235 28 C 10.425569 11.301428 11.383090 10.643785 9.750543 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784308 12.612883 12.634162 11.874094 11.033885 32 H 4.728093 4.846912 5.040028 5.007958 4.812415 33 H 4.037069 5.143739 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286099 8.491298 9.164410 8.798782 7.666210 38 H 8.995240 10.102523 10.580649 10.073305 8.995884 39 H 11.058719 12.060361 12.372067 11.771756 10.783466 40 H 9.913773 10.627009 10.454906 9.577577 8.820741 41 H 7.513698 8.311065 8.231253 7.365337 6.487566 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097612 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211353 32 H 6.502512 7.732739 9.810162 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240405 6.583531 7.951008 35 H 6.010247 7.079618 9.171217 8.915218 9.955928 36 H 1.080695 2.083305 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869768 7.065004 43 H 2.813103 3.526464 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578167 10.928668 11.474398 10.772803 9.401824 34 H 8.946679 10.225793 10.607200 9.789515 8.447906 35 H 11.195282 12.224206 12.143838 11.016257 9.869399 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260349 9.410288 9.523978 8.513079 7.227741 43 H 7.752999 9.007031 9.373242 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992344 5.008715 3.572832 0.000000 35 H 13.352865 5.625589 7.021159 4.248710 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292054 6.988255 10.098545 38 H 4.566917 12.444503 9.314647 8.853656 11.463600 39 H 2.665394 14.558656 11.651444 11.032347 13.185285 40 H 2.667071 13.165138 11.392683 10.308447 11.142393 41 H 4.583000 10.754391 8.960126 7.903376 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122844 43 H 10.749338 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288555 4.944320 2.472261 42 H 2.671264 7.020152 8.425886 10.337571 8.855271 43 H 3.371978 6.051343 7.701088 9.821702 9.108205 41 42 43 41 H 0.000000 42 H 6.495835 0.000000 43 H 6.739894 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759222692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407306381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000236 -0.000000532 2 9 -0.000001823 0.000002713 0.000000649 3 9 0.000000872 -0.000000004 0.000000348 4 8 -0.000001596 0.000000096 -0.000000579 5 1 -0.000001678 0.000000670 -0.000000349 6 7 -0.000002464 -0.000000377 -0.000001110 7 7 -0.000000931 -0.000000530 -0.000000669 8 7 -0.000001260 -0.000000701 -0.000000842 9 7 0.000000629 -0.000000361 0.000000173 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001672 -0.000000379 -0.000000820 12 6 -0.000002171 -0.000000610 -0.000001199 13 6 -0.000000651 -0.000000853 -0.000000701 14 6 -0.000000746 -0.000000132 -0.000000278 15 6 -0.000000559 0.000000759 0.000000138 16 6 -0.000001254 0.000001396 0.000000226 17 6 -0.000001124 0.000001961 0.000000613 18 6 -0.000000364 0.000002002 0.000000854 19 6 0.000000467 0.000001664 0.000000920 20 6 0.000000293 0.000000595 0.000000500 21 6 -0.000000004 -0.000000161 0.000000026 22 6 -0.000000057 -0.000000163 -0.000000220 23 6 -0.000000516 -0.000000344 -0.000000378 24 6 0.000000434 -0.000000308 -0.000000094 25 6 0.000001114 -0.000000492 0.000000204 26 6 0.000000911 -0.000000582 0.000000029 27 6 0.000001584 -0.000000713 0.000000256 28 6 0.000002445 -0.000000599 0.000000656 29 6 0.000002664 -0.000000468 0.000000772 30 6 0.000001993 -0.000000411 0.000000585 31 6 0.000003134 -0.000000682 0.000000911 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001921 0.000001429 -0.000000043 35 1 -0.000000220 0.000002676 0.000001232 36 1 0.000000707 -0.000000229 0.000000170 37 1 -0.000000841 -0.000000393 -0.000000561 38 1 0.000000226 -0.000000624 -0.000000231 39 1 0.000001405 -0.000000777 0.000000171 40 1 0.000003344 -0.000000437 0.000001100 41 1 0.000002148 -0.000000306 0.000000702 42 1 -0.000000002 -0.000001103 -0.000000555 43 1 -0.000000889 -0.000001383 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000028 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= -2.68D-11 DEPred=-4.20D-12 R= 6.39D+00 Trust test= 6.39D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.91690041D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06402 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-5.785816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708090 5.018057 6 7 0 4.878220 6.224137 1.533839 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926184 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537565 9.448277 2.270507 19 6 0 1.343657 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083641 6.438358 12.146933 27 6 0 0.721001 6.909010 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744415 9.176052 12.536863 30 6 0 1.106481 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052644 8.090688 0.489254 33 1 0 4.634910 5.108476 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148503 9.934285 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216640 5.374965 12.012066 39 1 0 0.571519 6.221785 14.214444 40 1 0 0.611017 10.235974 12.695435 41 1 0 1.258777 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681449 11.607926 11 C 7.236776 5.126658 4.672858 4.576509 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769797 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560756 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850644 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610375 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504362 10.525684 10.457119 32 H 8.269673 5.376546 5.225230 5.589633 6.057193 33 H 5.027574 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720496 12.876459 10.421465 9.388045 9.293861 40 H 7.134598 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925741 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636003 12.033282 16 C 4.138336 3.715570 3.436121 5.578506 12.897952 17 C 4.757152 4.279738 4.388881 6.619449 13.694264 18 C 5.457018 4.463549 4.867877 6.859764 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902413 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697706 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784574 13.123193 35 H 6.247845 5.344956 5.864171 7.792328 14.363503 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745915 25 C 10.326077 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102648 7.267930 8.220965 27 C 12.702960 11.331432 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213311 9.408431 10.341699 40 H 12.356167 11.481124 9.143453 8.407709 8.940531 41 H 9.922946 9.026637 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627417 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996978 7.391724 6.289238 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959506 9.998510 10.339324 9.741497 8.707825 27 C 10.184028 11.161036 11.412169 10.768731 9.792246 28 C 10.425582 11.301446 11.383111 10.643801 9.750551 29 C 9.494488 10.305152 10.272048 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784322 12.612903 12.634184 11.874111 11.033894 32 H 4.728090 4.846907 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286109 8.491311 9.164423 8.798791 7.666214 38 H 8.995271 10.102564 10.580690 10.073332 8.995897 39 H 11.058748 12.060401 12.372108 11.771784 10.783480 40 H 9.913768 10.627003 10.454903 9.577577 8.820743 41 H 7.513685 8.311049 8.231239 7.365330 6.487564 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171233 8.915235 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928652 11.474389 10.772802 9.401824 34 H 8.946702 10.225815 10.607212 9.789515 8.447905 35 H 11.195320 12.224246 12.143864 11.016266 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260329 9.410270 9.523972 8.513087 7.227750 43 H 7.752971 9.007004 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352894 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828269 37 H 6.580261 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314621 8.853688 11.463650 39 H 2.665394 14.558645 11.651422 11.032376 13.185335 40 H 2.667071 13.165149 11.392688 10.308440 11.142390 41 H 4.583000 10.754404 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425855 10.337545 8.855289 43 H 3.371978 6.051332 7.701045 9.821666 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758198086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406281744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2796 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000244 -0.000000526 2 9 -0.000001804 0.000002718 0.000000654 3 9 0.000000885 -0.000000016 0.000000334 4 8 -0.000001566 0.000000052 -0.000000584 5 1 -0.000001713 0.000000653 -0.000000330 6 7 -0.000002448 -0.000000335 -0.000001184 7 7 -0.000000932 -0.000000604 -0.000000654 8 7 -0.000001273 -0.000000730 -0.000000869 9 7 0.000000654 -0.000000279 0.000000065 10 7 0.000003697 -0.000000759 0.000001064 11 6 -0.000001676 -0.000000352 -0.000000871 12 6 -0.000002164 -0.000000548 -0.000001099 13 6 -0.000000689 -0.000000895 -0.000000692 14 6 -0.000000704 0.000000019 -0.000000289 15 6 -0.000000534 0.000000651 0.000000166 16 6 -0.000001251 0.000001428 0.000000212 17 6 -0.000001139 0.000002088 0.000000590 18 6 -0.000000298 0.000002037 0.000000934 19 6 0.000000375 0.000001460 0.000000828 20 6 0.000000257 0.000000705 0.000000492 21 6 0.000000019 -0.000000167 -0.000000126 22 6 -0.000000079 -0.000000215 -0.000000084 23 6 -0.000000487 -0.000000362 -0.000000427 24 6 0.000000406 -0.000000386 0.000000013 25 6 0.000001110 -0.000000437 0.000000197 26 6 0.000000897 -0.000000596 0.000000055 27 6 0.000001548 -0.000000650 0.000000290 28 6 0.000002456 -0.000000629 0.000000649 29 6 0.000002673 -0.000000481 0.000000822 30 6 0.000002007 -0.000000415 0.000000578 31 6 0.000003129 -0.000000696 0.000000889 32 1 -0.000001650 -0.000000218 -0.000000764 33 1 -0.000002580 -0.000000647 -0.000001333 34 1 -0.000001927 0.000001424 -0.000000036 35 1 -0.000000207 0.000002654 0.000001269 36 1 0.000000691 -0.000000189 0.000000181 37 1 -0.000000847 -0.000000424 -0.000000544 38 1 0.000000212 -0.000000646 -0.000000237 39 1 0.000001394 -0.000000774 0.000000155 40 1 0.000003358 -0.000000436 0.000001101 41 1 0.000002164 -0.000000297 0.000000703 42 1 0.000000013 -0.000001086 -0.000000549 43 1 -0.000000868 -0.000001377 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.59D-11 DEPred=-5.79D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.86402083D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.019297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811862 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232177 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514200 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294458 18 6 0 0.537550 9.448266 2.270516 19 6 0 1.343643 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083605 6.438356 12.146924 27 6 0 0.720961 6.909009 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744448 9.176056 12.536868 30 6 0 1.106516 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634922 5.108484 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934270 1.583069 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646900 4.628550 9.985836 38 1 0 1.216575 5.374960 12.012050 39 1 0 0.571449 6.221782 14.214426 40 1 0 0.611076 10.235980 12.695446 41 1 0 1.258841 9.376377 10.469788 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473518 4.011169 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626527 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300106 26 C 4.663309 10.850617 8.384963 7.272604 7.203078 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062252 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548001 10.504361 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877300 8.762899 7.110750 7.027178 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200167 9.014048 8.993663 41 H 4.954032 9.392007 5.925736 6.578424 6.594204 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694250 18 C 5.457021 4.463551 4.867879 6.859756 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808964 2.298151 7.752033 24 C 8.845134 7.970457 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440284 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344960 5.864173 7.792319 14.363482 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152469 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096092 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430302 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341688 40 H 12.356159 11.481118 9.143443 8.407706 8.940532 41 H 9.922937 9.026629 6.719716 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786725 6.640631 24 C 6.543786 7.632533 7.996969 7.391717 6.289234 25 C 7.848477 8.849792 9.096226 8.427985 7.404183 26 C 8.959490 9.998488 10.339302 9.741481 8.707817 27 C 10.184013 11.161014 11.412147 10.768715 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784312 12.612889 12.634168 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037068 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491302 9.164414 8.798785 7.666211 38 H 8.995249 10.102534 10.580661 10.073313 8.995888 39 H 11.058727 12.060373 12.372079 11.771764 10.783470 40 H 9.913773 10.627008 10.454906 9.577578 8.820742 41 H 7.513695 8.311062 8.231250 7.365335 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789516 8.447907 35 H 11.195293 12.224218 12.143846 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373237 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352874 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444499 9.314639 8.853665 11.463614 39 H 2.665394 14.558653 11.651437 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308446 11.142394 41 H 4.583000 10.754394 8.960128 7.903373 9.014748 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425877 10.337564 8.855276 43 H 3.371978 6.051339 7.701076 9.821691 9.108208 41 42 43 41 H 0.000000 42 H 6.495841 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758912188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406995872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3253. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2404 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 -0.000000256 -0.000000579 2 9 -0.000001801 0.000002737 0.000000681 3 9 0.000000868 -0.000000013 0.000000337 4 8 -0.000001571 0.000000080 -0.000000579 5 1 -0.000001708 0.000000666 -0.000000346 6 7 -0.000002463 -0.000000381 -0.000001119 7 7 -0.000000935 -0.000000544 -0.000000657 8 7 -0.000001258 -0.000000700 -0.000000843 9 7 0.000000636 -0.000000284 0.000000133 10 7 0.000003693 -0.000000760 0.000001074 11 6 -0.000001674 -0.000000367 -0.000000823 12 6 -0.000002173 -0.000000596 -0.000001186 13 6 -0.000000654 -0.000000871 -0.000000731 14 6 -0.000000700 -0.000000096 -0.000000303 15 6 -0.000000586 0.000000766 0.000000113 16 6 -0.000001280 0.000001397 0.000000210 17 6 -0.000001114 0.000002045 0.000000602 18 6 -0.000000288 0.000002091 0.000000936 19 6 0.000000405 0.000001343 0.000000866 20 6 0.000000263 0.000000740 0.000000466 21 6 0.000000012 -0.000000155 -0.000000047 22 6 -0.000000076 -0.000000193 -0.000000162 23 6 -0.000000524 -0.000000358 -0.000000343 24 6 0.000000425 -0.000000368 -0.000000047 25 6 0.000001111 -0.000000476 0.000000213 26 6 0.000000902 -0.000000587 0.000000059 27 6 0.000001578 -0.000000692 0.000000264 28 6 0.000002445 -0.000000602 0.000000655 29 6 0.000002661 -0.000000480 0.000000793 30 6 0.000001990 -0.000000393 0.000000592 31 6 0.000003136 -0.000000686 0.000000896 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002571 -0.000000641 -0.000001345 34 1 -0.000001917 0.000001421 -0.000000040 35 1 -0.000000203 0.000002658 0.000001257 36 1 0.000000703 -0.000000188 0.000000177 37 1 -0.000000846 -0.000000417 -0.000000545 38 1 0.000000226 -0.000000638 -0.000000236 39 1 0.000001403 -0.000000774 0.000000165 40 1 0.000003348 -0.000000439 0.000001100 41 1 0.000002153 -0.000000302 0.000000695 42 1 -0.000000001 -0.000001091 -0.000000548 43 1 -0.000000887 -0.000001385 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -2.27D-12 DEPred=-3.02D-12 R= 7.53D-01 Trust test= 7.53D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.06526940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.614453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554575 8.056641 2.294450 18 6 0 0.537564 9.448276 2.270508 19 6 0 1.343656 10.155484 3.146261 20 6 0 2.095172 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083639 6.438358 12.146933 27 6 0 0.720998 6.909011 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744417 9.176052 12.536863 30 6 0 1.106483 8.695392 11.293632 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148505 9.934284 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216636 5.374965 12.012065 39 1 0 0.571514 6.221785 14.214443 40 1 0 0.611020 10.235974 12.695435 41 1 0 1.258781 9.376372 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026946 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877334 8.762895 7.110750 7.027190 39 H 6.720497 12.876456 10.421465 9.388045 9.293860 40 H 7.134599 11.671300 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837657 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123192 35 H 6.247845 5.344957 5.864171 7.792327 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507777 9.416231 4.059949 5.615693 39 H 13.391993 12.562753 11.560981 5.803239 3.480454 40 H 12.604962 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011094 8.102649 7.267930 8.220964 27 C 12.702961 11.331433 9.338060 8.525687 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852462 8.139247 7.309608 8.353234 39 H 13.576363 12.119835 10.213313 9.408431 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026637 6.719729 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404187 26 C 8.959505 9.998508 10.339322 9.741495 8.707824 27 C 10.184027 11.161034 11.412167 10.768729 9.792246 28 C 10.425581 11.301445 11.383109 10.643800 9.750550 29 C 9.494488 10.305152 10.272047 9.460538 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612901 12.634182 11.874109 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164422 8.798790 7.666214 38 H 8.995269 10.102562 10.580687 10.073330 8.995897 39 H 11.058746 12.060399 12.372105 11.771782 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513686 8.311049 8.231239 7.365329 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232345 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664546 13.857842 12.840706 11.518352 33 H 9.578150 10.928653 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607211 9.789515 8.447905 35 H 11.195318 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291688 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410271 9.523973 8.513087 7.227750 43 H 7.752972 9.007006 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098560 38 H 4.566918 12.444489 9.314623 8.853687 11.463647 39 H 2.665394 14.558646 11.651424 11.032374 13.185332 40 H 2.667071 13.165149 11.392688 10.308440 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425856 10.337547 8.855288 43 H 3.371978 6.051333 7.701048 9.821668 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758163856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406247520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000238 -0.000000531 2 9 -0.000001808 0.000002716 0.000000656 3 9 0.000000895 -0.000000010 0.000000347 4 8 -0.000001566 0.000000065 -0.000000583 5 1 -0.000001710 0.000000657 -0.000000333 6 7 -0.000002449 -0.000000340 -0.000001176 7 7 -0.000000934 -0.000000591 -0.000000656 8 7 -0.000001269 -0.000000723 -0.000000870 9 7 0.000000647 -0.000000281 0.000000086 10 7 0.000003695 -0.000000758 0.000001067 11 6 -0.000001676 -0.000000357 -0.000000861 12 6 -0.000002168 -0.000000557 -0.000001109 13 6 -0.000000687 -0.000000890 -0.000000694 14 6 -0.000000711 -0.000000013 -0.000000307 15 6 -0.000000534 0.000000670 0.000000170 16 6 -0.000001254 0.000001414 0.000000207 17 6 -0.000001133 0.000002083 0.000000594 18 6 -0.000000293 0.000002056 0.000000938 19 6 0.000000387 0.000001428 0.000000843 20 6 0.000000236 0.000000714 0.000000466 21 6 0.000000018 -0.000000163 -0.000000102 22 6 -0.000000076 -0.000000218 -0.000000103 23 6 -0.000000489 -0.000000364 -0.000000418 24 6 0.000000410 -0.000000377 0.000000002 25 6 0.000001109 -0.000000442 0.000000200 26 6 0.000000899 -0.000000596 0.000000048 27 6 0.000001552 -0.000000658 0.000000288 28 6 0.000002455 -0.000000627 0.000000649 29 6 0.000002672 -0.000000477 0.000000816 30 6 0.000002007 -0.000000417 0.000000574 31 6 0.000003130 -0.000000693 0.000000894 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001336 34 1 -0.000001926 0.000001425 -0.000000035 35 1 -0.000000211 0.000002653 0.000001263 36 1 0.000000692 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000420 -0.000000546 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000436 0.000001101 41 1 0.000002162 -0.000000298 0.000000703 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000871 -0.000001380 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000010 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= -2.86D-11 DEPred=-2.61D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.15225734D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.803811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230542 3.464208 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926178 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514199 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235624 17 6 0 0.554568 8.056632 2.294457 18 6 0 0.537553 9.448267 2.270515 19 6 0 1.343645 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083611 6.438356 12.146925 27 6 0 0.720967 6.909010 13.395069 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744442 9.176055 12.536867 30 6 0 1.106510 8.695394 11.293637 31 6 0 0.174142 8.771630 14.881318 32 1 0 5.052636 8.090697 0.489249 33 1 0 4.634920 5.108482 3.351428 34 1 0 1.258519 6.267432 3.203580 35 1 0 -0.148521 9.934273 1.583067 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216585 5.374961 12.012053 39 1 0 0.571460 6.221783 14.214429 40 1 0 0.611067 10.235979 12.695444 41 1 0 1.258831 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626529 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983515 23 C 1.677479 8.415289 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850621 8.384963 7.272604 7.203080 27 C 6.038812 12.026925 9.400579 8.610376 8.532674 28 C 6.743294 12.239104 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457116 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369988 10.877306 8.762899 7.110750 7.027180 39 H 6.720497 12.876428 10.421467 9.388045 9.293851 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527074 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440282 3.704946 4.818495 27 C 12.587322 11.656086 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363485 36 H 6.181467 4.673313 4.143845 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132015 10.507788 9.416245 4.059951 5.615693 39 H 13.392001 12.562762 11.560992 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746120 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430300 9.852475 8.139263 7.309611 8.353226 39 H 13.576370 12.119845 10.213325 9.408433 10.341690 40 H 12.356160 11.481119 9.143445 8.407707 8.940532 41 H 9.922938 9.026631 6.719718 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487699 4.281428 23 C 6.429808 7.627410 8.222199 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848478 8.849793 9.096227 8.427986 7.404184 26 C 8.959492 9.998492 10.339305 9.741484 8.707818 27 C 10.184015 11.161017 11.412150 10.768717 9.792239 28 C 10.425575 11.301435 11.383098 10.643792 9.750546 29 C 9.494488 10.305151 10.272044 9.460536 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612891 12.634171 11.874100 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995252 10.102539 10.580665 10.073316 8.995889 39 H 11.058730 12.060377 12.372083 11.771767 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513694 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171223 8.915225 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664549 13.857842 12.840702 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946688 10.225802 10.607205 9.789515 8.447906 35 H 11.195297 12.224222 12.143849 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260341 9.410281 9.523975 8.513082 7.227744 43 H 7.752988 9.007020 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008714 3.572829 0.000000 35 H 13.352877 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098551 38 H 4.566917 12.444497 9.314636 8.853669 11.463620 39 H 2.665394 14.558652 11.651435 11.032358 13.185304 40 H 2.667071 13.165142 11.392684 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903371 9.014746 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425874 10.337561 8.855278 43 H 3.371978 6.051338 7.701071 9.821687 9.108210 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758783270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406866952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000024 -0.000014 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000251 -0.000000572 2 9 -0.000001806 0.000002729 0.000000671 3 9 0.000000874 -0.000000011 0.000000339 4 8 -0.000001573 0.000000082 -0.000000578 5 1 -0.000001706 0.000000663 -0.000000344 6 7 -0.000002462 -0.000000374 -0.000001128 7 7 -0.000000935 -0.000000552 -0.000000656 8 7 -0.000001259 -0.000000701 -0.000000844 9 7 0.000000637 -0.000000283 0.000000132 10 7 0.000003692 -0.000000758 0.000001076 11 6 -0.000001674 -0.000000369 -0.000000830 12 6 -0.000002171 -0.000000590 -0.000001176 13 6 -0.000000658 -0.000000872 -0.000000723 14 6 -0.000000702 -0.000000088 -0.000000308 15 6 -0.000000579 0.000000760 0.000000121 16 6 -0.000001272 0.000001397 0.000000215 17 6 -0.000001115 0.000002048 0.000000604 18 6 -0.000000288 0.000002097 0.000000936 19 6 0.000000410 0.000001350 0.000000869 20 6 0.000000250 0.000000733 0.000000459 21 6 0.000000013 -0.000000152 -0.000000052 22 6 -0.000000075 -0.000000202 -0.000000159 23 6 -0.000000521 -0.000000360 -0.000000354 24 6 0.000000423 -0.000000367 -0.000000042 25 6 0.000001111 -0.000000471 0.000000211 26 6 0.000000901 -0.000000588 0.000000060 27 6 0.000001573 -0.000000682 0.000000268 28 6 0.000002446 -0.000000605 0.000000656 29 6 0.000002662 -0.000000483 0.000000799 30 6 0.000001992 -0.000000395 0.000000592 31 6 0.000003139 -0.000000691 0.000000885 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000641 -0.000001343 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000206 0.000002657 0.000001256 36 1 0.000000702 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000163 40 1 0.000003349 -0.000000440 0.000001100 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000000 -0.000001092 -0.000000549 43 1 -0.000000885 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 Search for a local minimum. Step number 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= 3.55D-11 DEPred=-1.80D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.60984434D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-1.381686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364219 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708089 5.018057 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083635 6.438358 12.146932 27 6 0 0.720994 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593656 29 6 0 0.744420 9.176053 12.536863 30 6 0 1.106486 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258516 6.267437 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216630 5.374964 12.012064 39 1 0 0.571507 6.221785 14.214441 40 1 0 0.611026 10.235975 12.695436 41 1 0 1.258787 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607925 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203086 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877331 8.762896 7.110750 7.027189 39 H 6.720497 12.876452 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587317 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560983 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011095 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430292 9.852464 8.139249 7.309609 8.353233 39 H 13.576364 12.119837 10.213314 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632540 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096235 8.427991 7.404187 26 C 8.959503 9.998506 10.339320 9.741494 8.707824 27 C 10.184025 11.161032 11.412165 10.768728 9.792245 28 C 10.425580 11.301443 11.383107 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728090 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164421 8.798790 7.666213 38 H 8.995267 10.102559 10.580684 10.073329 8.995896 39 H 11.058744 12.060396 12.372102 11.771780 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195315 12.224240 12.143860 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752974 9.007008 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463643 39 H 2.665394 14.558646 11.651425 11.032372 13.185328 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425859 10.337548 8.855287 43 H 3.371978 6.051334 7.701051 9.821670 9.108218 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758233237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406316905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2140 409. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000239 -0.000000537 2 9 -0.000001807 0.000002718 0.000000659 3 9 0.000000896 -0.000000007 0.000000350 4 8 -0.000001567 0.000000070 -0.000000583 5 1 -0.000001709 0.000000658 -0.000000335 6 7 -0.000002451 -0.000000346 -0.000001168 7 7 -0.000000934 -0.000000585 -0.000000655 8 7 -0.000001267 -0.000000720 -0.000000870 9 7 0.000000646 -0.000000281 0.000000092 10 7 0.000003695 -0.000000758 0.000001068 11 6 -0.000001676 -0.000000358 -0.000000855 12 6 -0.000002168 -0.000000562 -0.000001118 13 6 -0.000000684 -0.000000887 -0.000000698 14 6 -0.000000710 -0.000000026 -0.000000308 15 6 -0.000000540 0.000000680 0.000000164 16 6 -0.000001257 0.000001413 0.000000208 17 6 -0.000001128 0.000002079 0.000000597 18 6 -0.000000293 0.000002062 0.000000937 19 6 0.000000389 0.000001416 0.000000845 20 6 0.000000235 0.000000715 0.000000461 21 6 0.000000017 -0.000000163 -0.000000093 22 6 -0.000000075 -0.000000215 -0.000000112 23 6 -0.000000494 -0.000000365 -0.000000409 24 6 0.000000413 -0.000000375 -0.000000006 25 6 0.000001109 -0.000000446 0.000000202 26 6 0.000000900 -0.000000595 0.000000049 27 6 0.000001555 -0.000000664 0.000000285 28 6 0.000002454 -0.000000624 0.000000650 29 6 0.000002671 -0.000000475 0.000000812 30 6 0.000002006 -0.000000413 0.000000576 31 6 0.000003130 -0.000000691 0.000000897 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002577 -0.000000645 -0.000001337 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000210 0.000002653 0.000001263 36 1 0.000000694 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000419 -0.000000546 38 1 0.000000215 -0.000000642 -0.000000237 39 1 0.000001395 -0.000000775 0.000000158 40 1 0.000003355 -0.000000436 0.000001101 41 1 0.000002161 -0.000000299 0.000000702 42 1 0.000000008 -0.000001088 -0.000000550 43 1 -0.000000873 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.36D-11 DEPred=-1.38D-12 R= 9.87D+00 Trust test= 9.87D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.23224130D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-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 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05473 -0.00000 0.00000 -0.00002 -0.00002 0.05472 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07647 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.049623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233538 5.343869 7.762155 2 9 0 -0.194143 7.364210 1.411650 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811858 5.708086 5.018060 6 7 0 4.878221 6.224143 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045460 2.830640 13 6 0 4.437068 7.514198 4.849669 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056633 2.294456 18 6 0 0.537554 9.448268 2.270514 19 6 0 1.343647 10.155479 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586655 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083614 6.438357 12.146926 27 6 0 0.720971 6.909010 13.395070 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744439 9.176055 12.536867 30 6 0 1.106507 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489250 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267433 3.203580 35 1 0 -0.148519 9.934274 1.583066 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216591 5.374961 12.012054 39 1 0 0.571466 6.221783 14.214431 40 1 0 0.611061 10.235979 12.695443 41 1 0 1.258825 9.376376 10.469784 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288735 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556805 6.030003 4.879617 4.868851 25 C 3.983334 9.784022 7.036721 6.335832 6.300106 26 C 4.663308 10.850623 8.384963 7.272604 7.203080 27 C 6.038812 12.026927 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548005 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225227 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186399 7.624837 5.178450 5.086394 38 H 4.369987 10.877309 8.762898 7.110750 7.027181 39 H 6.720497 12.876431 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392003 5.925738 6.578424 6.594202 42 H 4.883997 6.213771 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715571 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694253 18 C 5.457020 4.463551 4.867878 6.859758 13.674849 19 C 5.527073 4.017107 4.465790 6.152009 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354486 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704388 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986498 4.119184 3.586318 5.784570 13.123186 35 H 6.247848 5.344959 5.864173 7.792321 14.363487 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416243 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746121 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875190 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011101 8.102657 7.267931 8.220958 27 C 12.702965 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759848 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972131 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852473 8.139261 7.309610 8.353227 39 H 13.576369 12.119844 10.213324 9.408433 10.341691 40 H 12.356161 11.481120 9.143445 8.407707 8.940531 41 H 9.922939 9.026631 6.719720 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429809 7.627411 8.222200 7.786727 6.640632 24 C 6.543787 7.632535 7.996971 7.391719 6.289235 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959494 9.998493 10.339307 9.741485 8.707819 27 C 10.184016 11.161019 11.412152 10.768719 9.792240 28 C 10.425575 11.301436 11.383099 10.643793 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634172 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995254 10.102542 10.580667 10.073317 8.995890 39 H 11.058732 12.060379 12.372085 11.771768 10.783473 40 H 9.913771 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311058 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869765 7.065001 43 H 2.813103 3.526460 5.232350 5.432887 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425167 13.664549 13.857842 12.840703 11.518349 33 H 9.578158 10.928660 11.474394 10.772802 9.401824 34 H 8.946690 10.225803 10.607206 9.789515 8.447906 35 H 11.195299 12.224224 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260339 9.410280 9.523975 8.513082 7.227745 43 H 7.752986 9.007018 9.373236 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352879 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292049 6.988260 10.098552 38 H 4.566917 12.444496 9.314635 8.853671 11.463623 39 H 2.665394 14.558651 11.651434 11.032360 13.185307 40 H 2.667071 13.165143 11.392685 10.308445 11.142392 41 H 4.583000 10.754397 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425872 10.337559 8.855279 43 H 3.371978 6.051338 7.701069 9.821685 9.108211 41 42 43 41 H 0.000000 42 H 6.495846 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758717187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406800866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 933 569. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 -0.000000252 -0.000000521 2 9 -0.000001812 0.000002720 0.000000656 3 9 0.000000857 -0.000000014 0.000000330 4 8 -0.000001590 0.000000072 -0.000000581 5 1 -0.000001688 0.000000667 -0.000000344 6 7 -0.000002461 -0.000000369 -0.000001122 7 7 -0.000000930 -0.000000542 -0.000000667 8 7 -0.000001262 -0.000000710 -0.000000838 9 7 0.000000635 -0.000000366 0.000000154 10 7 0.000003697 -0.000000764 0.000001060 11 6 -0.000001674 -0.000000373 -0.000000832 12 6 -0.000002171 -0.000000598 -0.000001185 13 6 -0.000000656 -0.000000863 -0.000000705 14 6 -0.000000733 -0.000000084 -0.000000265 15 6 -0.000000552 0.000000720 0.000000142 16 6 -0.000001260 0.000001410 0.000000218 17 6 -0.000001139 0.000001977 0.000000601 18 6 -0.000000364 0.000001964 0.000000856 19 6 0.000000440 0.000001700 0.000000891 20 6 0.000000327 0.000000600 0.000000539 21 6 -0.000000004 -0.000000169 -0.000000006 22 6 -0.000000063 -0.000000152 -0.000000182 23 6 -0.000000511 -0.000000332 -0.000000390 24 6 0.000000429 -0.000000321 -0.000000082 25 6 0.000001115 -0.000000486 0.000000203 26 6 0.000000913 -0.000000572 0.000000017 27 6 0.000001584 -0.000000742 0.000000254 28 6 0.000002457 -0.000000617 0.000000619 29 6 0.000002669 -0.000000447 0.000000750 30 6 0.000001996 -0.000000430 0.000000580 31 6 0.000003108 -0.000000653 0.000000988 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002573 -0.000000637 -0.000001343 34 1 -0.000001921 0.000001426 -0.000000041 35 1 -0.000000215 0.000002677 0.000001241 36 1 0.000000703 -0.000000221 0.000000171 37 1 -0.000000840 -0.000000395 -0.000000563 38 1 0.000000224 -0.000000626 -0.000000227 39 1 0.000001402 -0.000000774 0.000000177 40 1 0.000003342 -0.000000433 0.000001108 41 1 0.000002148 -0.000000303 0.000000706 42 1 0.000000002 -0.000001097 -0.000000553 43 1 -0.000000885 -0.000001380 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000028 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= -6.37D-12 DEPred=-1.05D-12 R= 6.07D+00 Trust test= 6.07D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.08103642D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 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-3.10147 0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00004 0.00004 -3.08790 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06404 0.00000 0.00000 0.00004 0.00004 0.06408 D82 -3.07649 0.00000 0.00000 0.00004 0.00004 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.135001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194132 7.364227 1.411634 3 9 0 2.990892 10.101070 4.849366 4 8 0 2.755024 5.899293 5.089551 5 1 0 1.811843 5.708091 5.018055 6 7 0 4.878220 6.224133 1.533841 7 7 0 4.822158 8.232165 2.564846 8 7 0 4.703247 7.230532 3.464214 9 7 0 1.900213 7.716739 8.766760 10 7 0 -0.130803 9.169706 15.926186 11 6 0 4.928111 7.576305 1.427617 12 6 0 4.727038 6.045451 2.830646 13 6 0 4.437062 7.514191 4.849673 14 6 0 2.941333 7.292353 5.172518 15 6 0 2.057297 8.057105 4.145937 16 6 0 1.276687 7.346072 3.235615 17 6 0 0.554578 8.056646 2.294445 18 6 0 0.537570 9.448282 2.270503 19 6 0 1.343661 10.155488 3.146258 20 6 0 2.095173 9.442867 4.036695 21 6 0 2.586647 7.821013 6.499979 22 6 0 2.230692 7.104949 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848035 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721016 6.909011 13.395082 28 6 0 0.549536 8.281510 13.593658 29 6 0 0.744402 9.176050 12.536861 30 6 0 1.106467 8.695390 11.293629 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052650 8.090685 0.489256 33 1 0 4.634904 5.108474 3.351434 34 1 0 1.258515 6.267442 3.203570 35 1 0 -0.148495 9.934291 1.583051 36 1 0 2.594653 8.895070 6.619307 37 1 0 1.646883 4.628552 9.985834 38 1 0 1.216666 5.374967 12.012072 39 1 0 0.571546 6.221787 14.214451 40 1 0 0.610994 10.235971 12.695430 41 1 0 1.258752 9.376370 10.469769 42 1 0 4.715251 8.544900 5.033082 43 1 0 5.022903 6.850456 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779074 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551579 0.965018 0.000000 6 N 6.823573 5.200336 5.439242 4.154101 4.669980 7 N 6.485004 5.219806 3.473525 4.011169 4.631542 8 N 5.303895 5.311805 3.618120 2.865221 3.618351 9 N 2.598239 7.655614 4.713872 4.189950 4.253854 10 N 9.320864 14.626551 11.545924 11.681449 11.607928 11 C 7.236775 5.126656 4.672860 4.576509 5.108091 12 C 5.570421 5.288731 4.851544 3.002142 3.660182 13 C 4.248342 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330390 1.348839 4.079573 4.160379 3.809786 18 C 7.062625 2.369879 3.618764 5.045737 4.812674 19 C 6.726813 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816583 2.843694 2.389700 2.694598 22 C 1.766739 6.670966 4.151622 2.852399 2.983517 23 C 1.677479 8.415302 6.560755 4.408101 4.360443 24 C 2.557224 8.556817 6.030001 4.879616 4.868854 25 C 3.983333 9.784037 7.036720 6.335832 6.300110 26 C 4.663308 10.850654 8.384959 7.272603 7.203090 27 C 6.038811 12.026959 9.400576 8.610375 8.532684 28 C 6.743293 12.239123 9.259247 9.102690 9.041951 29 C 6.300867 11.310801 8.062255 8.381059 8.348569 30 C 4.997427 10.055713 6.859702 7.001891 6.986010 31 C 8.165362 13.548024 10.504362 10.525684 10.457120 32 H 8.269673 5.376546 5.225232 5.589633 6.057194 33 H 5.027572 5.671934 5.465583 2.679626 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977725 35 H 8.057747 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186411 7.624836 5.178450 5.086399 38 H 4.369987 10.877352 8.762892 7.110749 7.027196 39 H 6.720496 12.876473 10.421463 9.388044 9.293865 40 H 7.134598 11.671298 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925743 6.578422 6.594192 42 H 4.883993 6.213768 2.329986 3.293162 4.059247 43 H 3.905045 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963135 6.875112 6.017507 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783922 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636004 12.033284 16 C 4.138335 3.715570 3.436120 5.578508 12.897956 17 C 4.757152 4.279738 4.388880 6.619452 13.694270 18 C 5.457017 4.463549 4.867876 6.859766 13.674868 19 C 5.527074 4.017107 4.465790 6.152015 12.902417 20 C 4.936585 3.326948 3.467593 5.038953 12.099157 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696069 5.792222 4.838100 1.340349 8.877945 23 C 8.454944 7.935402 6.808957 2.298151 7.752032 24 C 8.845130 7.970454 6.993352 1.333174 6.837657 25 C 10.265073 9.271308 8.354482 2.431122 5.370319 26 C 11.273084 10.440815 9.440268 3.704945 4.818495 27 C 12.587313 11.656076 10.704377 4.843995 3.498975 28 C 12.977268 11.827613 10.998341 5.044029 2.586976 29 C 12.118940 10.814809 10.088132 4.204657 3.500507 30 C 10.751125 9.498031 8.739701 2.823624 4.818340 31 C 14.379613 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603586 14.047419 34 H 3.986494 4.119182 3.586315 5.784576 13.123197 35 H 6.247844 5.344955 5.864170 7.792331 14.363511 36 H 6.181468 4.673315 4.143847 2.546030 9.701626 37 H 9.188232 8.839653 7.657885 3.329748 7.685703 38 H 11.131998 10.507770 9.416223 4.059949 5.615693 39 H 13.391987 12.562748 11.560974 5.803238 3.480454 40 H 12.604965 11.152483 10.535395 4.841804 3.482092 41 H 10.143370 8.746135 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748751 11.938774 43 H 4.000180 3.234101 2.078037 4.614224 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248788 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540330 1.555710 0.000000 16 C 4.081025 3.709520 3.552663 2.554511 1.394133 17 C 4.484407 4.662814 4.679436 3.816287 2.384573 18 C 4.846813 5.426293 5.059531 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854326 2.431429 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504604 3.565832 2.556292 3.607205 23 C 8.789342 7.190222 5.611637 4.708011 5.824307 24 C 8.969818 7.610220 5.670952 4.773293 5.745916 25 C 10.326077 9.035670 6.991293 6.140951 7.020064 26 C 11.444587 10.011089 8.102642 7.267929 8.220968 27 C 12.702958 11.331428 9.338054 8.525686 9.415436 28 C 12.949200 11.759843 9.599943 8.809922 9.569907 29 C 11.978226 10.948637 8.688519 7.912545 8.566407 30 C 10.639337 9.578768 7.349330 6.542419 7.238852 31 C 14.318908 13.167371 10.972126 10.203257 10.922697 32 H 1.077320 3.125877 4.441230 5.198839 4.727006 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281713 3.495569 3.790408 2.785511 2.174627 35 H 5.599660 6.360062 6.128217 5.423205 3.867523 36 H 5.842757 5.198206 2.903945 2.186798 2.666176 37 H 9.628021 7.917808 6.518601 5.651500 6.784380 38 H 11.430284 9.852454 8.139238 7.309606 8.353239 39 H 13.576358 12.119828 10.213305 9.408430 10.341703 40 H 12.356170 11.481126 9.143456 8.407710 8.940530 41 H 9.922950 9.026640 6.719735 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844237 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811635 2.398620 1.384511 0.000000 20 C 2.389183 2.707485 2.354907 1.365825 0.000000 21 C 3.549315 4.676681 4.973448 4.271093 2.989938 22 C 4.494314 5.664455 6.081485 5.487704 4.281430 23 C 6.429816 7.627421 8.222210 7.786734 6.640635 24 C 6.543795 7.632545 7.996982 7.391727 6.289239 25 C 7.848488 8.849806 9.096241 8.427996 7.404189 26 C 8.959512 9.998519 10.339332 9.741503 8.707828 27 C 10.184035 11.161044 11.412178 10.768737 9.792249 28 C 10.425586 11.301451 11.383116 10.643805 9.750553 29 C 9.494489 10.305153 10.272049 9.460541 8.610958 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784326 12.612908 12.634190 11.874115 11.033897 32 H 4.728090 4.846907 5.040025 5.007961 4.812420 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889401 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854822 4.842492 3.900731 2.686903 37 H 7.286111 8.491315 9.164426 8.798794 7.666215 38 H 8.995279 10.102576 10.580701 10.073339 8.995901 39 H 11.058756 12.060412 12.372119 11.771791 10.783484 40 H 9.913767 10.627001 10.454901 9.577576 8.820743 41 H 7.513682 8.311044 8.231235 7.365327 6.487562 42 H 4.061009 5.004970 5.089298 4.185895 2.943457 43 H 4.396154 5.619746 6.097609 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397112 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732738 9.810157 9.939751 11.272959 33 H 4.633203 5.290970 6.669671 7.266761 8.715774 34 H 3.878637 4.599914 6.240417 6.583543 7.951022 35 H 6.010252 7.079629 9.171237 8.915239 9.955954 36 H 1.080695 2.083305 4.442246 3.854803 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827381 2.704205 2.736321 2.159465 39 H 8.132111 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178814 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051509 5.869760 7.064995 43 H 2.813101 3.526455 5.232341 5.432878 6.754613 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664543 13.857842 12.840708 11.518355 33 H 9.578144 10.928647 11.474386 10.772802 9.401824 34 H 8.946708 10.225821 10.607216 9.789516 8.447905 35 H 11.195331 12.224257 12.143871 11.016267 9.869404 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523970 8.513089 7.227753 43 H 7.752962 9.006996 9.373226 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894005 4.154534 0.000000 34 H 11.992361 5.008710 3.572825 0.000000 35 H 13.352901 5.625583 7.021154 4.248711 0.000000 36 H 8.610168 6.653293 5.401845 4.511868 5.828269 37 H 6.580261 10.666330 7.292041 6.988268 10.098565 38 H 4.566918 12.444484 9.314614 8.853698 11.463664 39 H 2.665394 14.558642 11.651416 11.032384 13.185349 40 H 2.667071 13.165153 11.392689 10.308439 11.142388 41 H 4.583000 10.754407 8.960136 7.903358 9.014731 42 H 10.847159 4.578919 3.826672 4.525809 6.122839 43 H 10.749322 5.144597 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425845 10.337538 8.855294 43 H 3.371978 6.051329 7.701032 9.821655 9.108224 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739924 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355843 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757752893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405836553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2673 236. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000253 -0.000000577 2 9 -0.000001792 0.000002733 0.000000678 3 9 0.000000898 -0.000000015 0.000000340 4 8 -0.000001544 0.000000056 -0.000000583 5 1 -0.000001736 0.000000651 -0.000000330 6 7 -0.000002448 -0.000000341 -0.000001188 7 7 -0.000000937 -0.000000609 -0.000000643 8 7 -0.000001267 -0.000000721 -0.000000872 9 7 0.000000654 -0.000000203 0.000000049 10 7 0.000003697 -0.000000759 0.000001064 11 6 -0.000001677 -0.000000348 -0.000000867 12 6 -0.000002167 -0.000000541 -0.000001093 13 6 -0.000000691 -0.000000906 -0.000000718 14 6 -0.000000668 0.000000019 -0.000000336 15 6 -0.000000559 0.000000681 0.000000148 16 6 -0.000001273 0.000001414 0.000000198 17 6 -0.000001120 0.000002164 0.000000587 18 6 -0.000000220 0.000002157 0.000001017 19 6 0.000000333 0.000001108 0.000000797 20 6 0.000000191 0.000000851 0.000000421 21 6 0.000000034 -0.000000154 -0.000000173 22 6 -0.000000093 -0.000000256 -0.000000050 23 6 -0.000000497 -0.000000382 -0.000000387 24 6 0.000000401 -0.000000433 0.000000049 25 6 0.000001106 -0.000000424 0.000000208 26 6 0.000000890 -0.000000602 0.000000082 27 6 0.000001543 -0.000000627 0.000000299 28 6 0.000002454 -0.000000629 0.000000654 29 6 0.000002669 -0.000000493 0.000000844 30 6 0.000002005 -0.000000397 0.000000583 31 6 0.000003138 -0.000000706 0.000000860 32 1 -0.000001651 -0.000000217 -0.000000764 33 1 -0.000002577 -0.000000652 -0.000001334 34 1 -0.000001923 0.000001418 -0.000000033 35 1 -0.000000197 0.000002634 0.000001287 36 1 0.000000689 -0.000000152 0.000000188 37 1 -0.000000851 -0.000000444 -0.000000529 38 1 0.000000213 -0.000000657 -0.000000244 39 1 0.000001392 -0.000000772 0.000000149 40 1 0.000003361 -0.000000439 0.000001100 41 1 0.000002169 -0.000000294 0.000000696 42 1 0.000000011 -0.000001078 -0.000000544 43 1 -0.000000868 -0.000001381 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000028 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 2.41D-11 DEPred=-4.14D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.81550976D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05471 D81 0.06408 -0.00000 0.00000 -0.00004 -0.00004 0.06404 D82 -3.07645 -0.00000 0.00000 -0.00004 -0.00004 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.689200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343868 7.762156 2 9 0 -0.194145 7.364207 1.411654 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811862 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900222 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727046 6.045462 2.830638 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145942 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294459 18 6 0 0.537551 9.448266 2.270517 19 6 0 1.343644 10.155477 3.146266 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083607 6.438356 12.146924 27 6 0 0.720963 6.909010 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744446 9.176056 12.536868 30 6 0 1.106515 8.695395 11.293637 31 6 0 0.174141 8.771631 14.881317 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634921 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934271 1.583070 36 1 0 2.594661 8.895069 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216577 5.374961 12.012051 39 1 0 0.571452 6.221783 14.214427 40 1 0 0.611073 10.235980 12.695445 41 1 0 1.258839 9.376377 10.469787 42 1 0 4.715254 8.544909 5.033076 43 1 0 5.022917 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823579 5.200343 5.439237 4.154103 4.669981 7 N 6.485008 5.219811 3.473518 4.011169 4.631542 8 N 5.303901 5.311810 3.618116 2.865222 3.618352 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236779 5.126663 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851540 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479206 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415287 6.560757 4.408102 4.360438 24 C 2.557224 8.556802 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300105 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062252 8.381061 8.348572 30 C 4.997427 10.055714 6.859699 7.001892 6.986014 31 C 8.165363 13.548001 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225225 5.589634 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624838 5.178450 5.086393 38 H 4.369988 10.877300 8.762899 7.110750 7.027178 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392006 5.925737 6.578424 6.594203 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279742 4.388884 6.619441 13.694249 18 C 5.457021 4.463552 4.867879 6.859755 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038948 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993357 1.333174 6.837658 25 C 10.265078 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440284 3.704946 4.818495 27 C 12.587324 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047428 34 H 3.986499 4.119185 3.586319 5.784569 13.123183 35 H 6.247849 5.344960 5.864174 7.792318 14.363481 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839658 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392003 12.562763 11.560994 5.803239 3.480454 40 H 12.604958 11.152470 10.535384 4.841802 3.482092 41 H 10.143361 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059534 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607202 23 C 8.789347 7.190230 5.611644 4.708012 5.824303 24 C 8.969822 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035677 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949202 11.759850 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167377 10.972133 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281718 3.495575 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784375 38 H 11.430302 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143444 8.407706 8.940531 41 H 9.922937 9.026630 6.719717 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081477 5.487699 4.281427 23 C 6.429807 7.627408 8.222198 7.786725 6.640631 24 C 6.543786 7.632532 7.996968 7.391717 6.289234 25 C 7.848477 8.849791 9.096225 8.427984 7.404183 26 C 8.959490 9.998488 10.339301 9.741481 8.707817 27 C 10.184013 11.161014 11.412146 10.768715 9.792238 28 C 10.425573 11.301433 11.383095 10.643790 9.750545 29 C 9.494487 10.305150 10.272043 9.460534 8.610954 30 C 8.171978 9.038688 9.072334 8.280564 7.362018 31 C 11.784312 12.612889 12.634168 11.874098 11.033888 32 H 4.728092 4.846912 5.040029 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286102 8.491302 9.164413 8.798784 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058727 12.060373 12.372079 11.771764 10.783470 40 H 9.913772 10.627007 10.454904 9.577576 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633204 5.290975 6.669681 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079620 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869767 7.065002 43 H 2.813103 3.526462 5.232353 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789515 8.447906 35 H 11.195293 12.224217 12.143845 11.016259 9.869400 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373238 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352873 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292051 6.988258 10.098549 38 H 4.566917 12.444499 9.314639 8.853666 11.463614 39 H 2.665394 14.558653 11.651437 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308445 11.142392 41 H 4.583000 10.754395 8.960128 7.903372 9.014746 42 H 10.847164 4.578919 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425877 10.337563 8.855276 43 H 3.371978 6.051340 7.701076 9.821691 9.108210 41 42 43 41 H 0.000000 42 H 6.495842 0.000000 43 H 6.739901 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758765586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406849276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3326 2713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 225. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001076 -0.000000244 -0.000000582 2 9 -0.000001810 0.000002728 0.000000673 3 9 0.000000886 -0.000000003 0.000000355 4 8 -0.000001574 0.000000099 -0.000000578 5 1 -0.000001702 0.000000668 -0.000000349 6 7 -0.000002464 -0.000000382 -0.000001115 7 7 -0.000000936 -0.000000536 -0.000000658 8 7 -0.000001254 -0.000000692 -0.000000846 9 7 0.000000629 -0.000000285 0.000000155 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001673 -0.000000375 -0.000000816 12 6 -0.000002175 -0.000000603 -0.000001192 13 6 -0.000000654 -0.000000864 -0.000000726 14 6 -0.000000710 -0.000000131 -0.000000325 15 6 -0.000000584 0.000000787 0.000000121 16 6 -0.000001276 0.000001383 0.000000212 17 6 -0.000001105 0.000002039 0.000000611 18 6 -0.000000285 0.000002120 0.000000937 19 6 0.000000425 0.000001312 0.000000888 20 6 0.000000227 0.000000740 0.000000429 21 6 0.000000011 -0.000000148 -0.000000022 22 6 -0.000000071 -0.000000203 -0.000000186 23 6 -0.000000525 -0.000000364 -0.000000339 24 6 0.000000429 -0.000000355 -0.000000058 25 6 0.000001110 -0.000000478 0.000000215 26 6 0.000000903 -0.000000589 0.000000056 27 6 0.000001578 -0.000000690 0.000000265 28 6 0.000002443 -0.000000599 0.000000661 29 6 0.000002660 -0.000000480 0.000000795 30 6 0.000001991 -0.000000392 0.000000590 31 6 0.000003142 -0.000000691 0.000000882 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002570 -0.000000639 -0.000001347 34 1 -0.000001917 0.000001423 -0.000000040 35 1 -0.000000209 0.000002656 0.000001250 36 1 0.000000705 -0.000000193 0.000000177 37 1 -0.000000845 -0.000000414 -0.000000546 38 1 0.000000226 -0.000000635 -0.000000237 39 1 0.000001404 -0.000000775 0.000000165 40 1 0.000003348 -0.000000440 0.000001099 41 1 0.000002152 -0.000000303 0.000000696 42 1 -0.000000004 -0.000001095 -0.000000549 43 1 -0.000000889 -0.000001387 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 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 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.00D-11 DEPred=-5.69D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.79468295D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.962903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194136 7.364222 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708089 5.018057 6 7 0 4.878219 6.224137 1.533838 7 7 0 4.822156 8.232168 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056642 2.294449 18 6 0 0.537565 9.448278 2.270507 19 6 0 1.343657 10.155485 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083642 6.438358 12.146934 27 6 0 0.721001 6.909011 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744413 9.176052 12.536862 30 6 0 1.106479 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052645 8.090689 0.489254 33 1 0 4.634909 5.108476 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934285 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646886 4.628551 9.985835 38 1 0 1.216642 5.374965 12.012066 39 1 0 0.571520 6.221786 14.214445 40 1 0 0.611014 10.235974 12.695434 41 1 0 1.258775 9.376372 10.469773 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850458 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062254 8.381060 8.348570 30 C 4.997427 10.055712 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504363 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720497 12.876459 10.421465 9.388045 9.293861 40 H 7.134598 11.671299 8.200172 9.014047 8.993657 41 H 4.954032 9.391990 5.925742 6.578423 6.594194 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845131 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344957 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152480 10.535393 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991296 6.140951 7.020062 26 C 11.444590 10.011094 8.102648 7.267930 8.220965 27 C 12.702961 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917811 6.518604 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213311 9.408431 10.341699 40 H 12.356167 11.481125 9.143453 8.407709 8.940530 41 H 9.922946 9.026638 6.719731 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391724 6.289237 25 C 7.848484 8.849802 9.096236 8.427993 7.404188 26 C 8.959506 9.998510 10.339323 9.741497 8.707825 27 C 10.184028 11.161036 11.412169 10.768730 9.792246 28 C 10.425582 11.301445 11.383110 10.643800 9.750551 29 C 9.494487 10.305151 10.272046 9.460538 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995271 10.102564 10.580690 10.073332 8.995897 39 H 11.058748 12.060401 12.372107 11.771784 10.783480 40 H 9.913767 10.627001 10.454901 9.577576 8.820742 41 H 7.513684 8.311047 8.231238 7.365328 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951019 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928652 11.474390 10.772802 9.401825 34 H 8.946702 10.225815 10.607212 9.789515 8.447904 35 H 11.195320 12.224245 12.143863 11.016264 9.869401 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260328 9.410270 9.523972 8.513087 7.227751 43 H 7.752971 9.007004 9.373230 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352893 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988265 10.098560 38 H 4.566918 12.444488 9.314621 8.853689 11.463650 39 H 2.665394 14.558645 11.651423 11.032376 13.185335 40 H 2.667071 13.165149 11.392688 10.308440 11.142388 41 H 4.583000 10.754404 8.960135 7.903361 9.014734 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425854 10.337545 8.855290 43 H 3.371978 6.051333 7.701045 9.821666 9.108221 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739918 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758059181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406142845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000031 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2876 225. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000232 -0.000000528 2 9 -0.000001814 0.000002709 0.000000647 3 9 0.000000902 -0.000000006 0.000000351 4 8 -0.000001569 0.000000071 -0.000000582 5 1 -0.000001707 0.000000655 -0.000000332 6 7 -0.000002449 -0.000000336 -0.000001180 7 7 -0.000000934 -0.000000595 -0.000000655 8 7 -0.000001269 -0.000000723 -0.000000871 9 7 0.000000647 -0.000000280 0.000000088 10 7 0.000003694 -0.000000756 0.000001071 11 6 -0.000001675 -0.000000359 -0.000000864 12 6 -0.000002166 -0.000000555 -0.000001105 13 6 -0.000000688 -0.000000889 -0.000000687 14 6 -0.000000714 -0.000000017 -0.000000310 15 6 -0.000000531 0.000000674 0.000000174 16 6 -0.000001247 0.000001413 0.000000215 17 6 -0.000001130 0.000002081 0.000000599 18 6 -0.000000296 0.000002067 0.000000935 19 6 0.000000395 0.000001429 0.000000850 20 6 0.000000221 0.000000705 0.000000455 21 6 0.000000019 -0.000000160 -0.000000100 22 6 -0.000000074 -0.000000225 -0.000000109 23 6 -0.000000488 -0.000000368 -0.000000422 24 6 0.000000410 -0.000000373 0.000000001 25 6 0.000001109 -0.000000440 0.000000200 26 6 0.000000898 -0.000000598 0.000000052 27 6 0.000001549 -0.000000649 0.000000291 28 6 0.000002453 -0.000000626 0.000000655 29 6 0.000002672 -0.000000482 0.000000823 30 6 0.000002008 -0.000000414 0.000000576 31 6 0.000003136 -0.000000701 0.000000875 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001335 34 1 -0.000001927 0.000001426 -0.000000037 35 1 -0.000000214 0.000002652 0.000001262 36 1 0.000000693 -0.000000193 0.000000180 37 1 -0.000000846 -0.000000420 -0.000000545 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001394 -0.000000775 0.000000155 40 1 0.000003357 -0.000000437 0.000001100 41 1 0.000002163 -0.000000298 0.000000703 42 1 0.000000010 -0.000001090 -0.000000550 43 1 -0.000000870 -0.000001379 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 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=-2.96D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.00754151D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.565423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411652 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811860 5.708085 5.018061 6 7 0 4.878221 6.224145 1.533834 7 7 0 4.822151 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169712 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346062 3.235624 17 6 0 0.554568 8.056631 2.294458 18 6 0 0.537552 9.448267 2.270516 19 6 0 1.343645 10.155478 3.146265 20 6 0 2.095167 9.442861 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083609 6.438356 12.146925 27 6 0 0.720965 6.909009 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744444 9.176056 12.536868 30 6 0 1.106512 8.695394 11.293637 31 6 0 0.174142 8.771631 14.881318 32 1 0 5.052635 8.090697 0.489249 33 1 0 4.634921 5.108483 3.351427 34 1 0 1.258519 6.267432 3.203581 35 1 0 -0.148522 9.934272 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216582 5.374961 12.012052 39 1 0 0.571456 6.221783 14.214428 40 1 0 0.611070 10.235980 12.695445 41 1 0 1.258835 9.376377 10.469786 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850466 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850619 8.384963 7.272604 7.203079 27 C 6.038812 12.026923 9.400579 8.610376 8.532674 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310798 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548003 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086394 38 H 4.369988 10.877303 8.762899 7.110750 7.027179 39 H 6.720497 12.876426 10.421467 9.388045 9.293851 40 H 7.134599 11.671308 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388884 6.619442 13.694251 18 C 5.457021 4.463551 4.867879 6.859756 13.674846 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326945 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827614 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784569 13.123184 35 H 6.247849 5.344960 5.864173 7.792319 14.363483 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507789 9.416246 4.059951 5.615693 39 H 13.392002 12.562762 11.560993 5.803239 3.480454 40 H 12.604958 11.152470 10.535385 4.841802 3.482092 41 H 10.143361 8.746119 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611643 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102659 7.267931 8.220957 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569900 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430300 9.852476 8.139264 7.309611 8.353225 39 H 13.576371 12.119846 10.213326 9.408433 10.341689 40 H 12.356160 11.481119 9.143444 8.407707 8.940532 41 H 9.922938 9.026630 6.719718 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281428 23 C 6.429808 7.627409 8.222199 7.786726 6.640631 24 C 6.543786 7.632533 7.996969 7.391718 6.289234 25 C 7.848478 8.849792 9.096226 8.427985 7.404183 26 C 8.959491 9.998490 10.339303 9.741483 8.707818 27 C 10.184014 11.161016 11.412148 10.768716 9.792239 28 C 10.425574 11.301434 11.383097 10.643791 9.750545 29 C 9.494487 10.305150 10.272044 9.460535 8.610954 30 C 8.171978 9.038689 9.072334 8.280564 7.362019 31 C 11.784313 12.612890 12.634169 11.874100 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995251 10.102537 10.580663 10.073314 8.995889 39 H 11.058729 12.060375 12.372081 11.771766 10.783471 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715782 34 H 3.878635 4.599910 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171222 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664550 13.857842 12.840702 11.518348 33 H 9.578160 10.928662 11.474395 10.772802 9.401824 34 H 8.946687 10.225801 10.607205 9.789515 8.447906 35 H 11.195295 12.224220 12.143848 11.016260 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260341 9.410282 9.523976 8.513081 7.227744 43 H 7.752989 9.007021 9.373237 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572829 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988259 10.098550 38 H 4.566917 12.444498 9.314637 8.853668 11.463617 39 H 2.665394 14.558652 11.651436 11.032357 13.185302 40 H 2.667071 13.165142 11.392684 10.308445 11.142393 41 H 4.583000 10.754395 8.960129 7.903371 9.014746 42 H 10.847164 4.578919 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425875 10.337562 8.855277 43 H 3.371978 6.051339 7.701073 9.821689 9.108210 41 42 43 41 H 0.000000 42 H 6.495843 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758800172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406883856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2876 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000251 -0.000000576 2 9 -0.000001807 0.000002730 0.000000672 3 9 0.000000875 -0.000000009 0.000000342 4 8 -0.000001575 0.000000086 -0.000000578 5 1 -0.000001705 0.000000664 -0.000000346 6 7 -0.000002463 -0.000000377 -0.000001123 7 7 -0.000000935 -0.000000548 -0.000000656 8 7 -0.000001258 -0.000000699 -0.000000844 9 7 0.000000636 -0.000000283 0.000000135 10 7 0.000003691 -0.000000758 0.000001078 11 6 -0.000001674 -0.000000370 -0.000000827 12 6 -0.000002171 -0.000000593 -0.000001182 13 6 -0.000000656 -0.000000869 -0.000000724 14 6 -0.000000703 -0.000000098 -0.000000306 15 6 -0.000000583 0.000000769 0.000000117 16 6 -0.000001273 0.000001397 0.000000217 17 6 -0.000001111 0.000002043 0.000000606 18 6 -0.000000290 0.000002102 0.000000933 19 6 0.000000413 0.000001345 0.000000873 20 6 0.000000248 0.000000731 0.000000455 21 6 0.000000012 -0.000000152 -0.000000045 22 6 -0.000000074 -0.000000200 -0.000000167 23 6 -0.000000523 -0.000000362 -0.000000348 24 6 0.000000425 -0.000000364 -0.000000047 25 6 0.000001111 -0.000000474 0.000000213 26 6 0.000000901 -0.000000589 0.000000062 27 6 0.000001574 -0.000000682 0.000000267 28 6 0.000002444 -0.000000601 0.000000661 29 6 0.000002661 -0.000000485 0.000000800 30 6 0.000001991 -0.000000391 0.000000593 31 6 0.000003142 -0.000000694 0.000000877 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001344 34 1 -0.000001919 0.000001422 -0.000000042 35 1 -0.000000206 0.000002656 0.000001256 36 1 0.000000703 -0.000000193 0.000000176 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000225 -0.000000638 -0.000000237 39 1 0.000001403 -0.000000774 0.000000162 40 1 0.000003349 -0.000000440 0.000001099 41 1 0.000002154 -0.000000302 0.000000696 42 1 -0.000000000 -0.000001093 -0.000000549 43 1 -0.000000886 -0.000001384 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000010 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= -2.96D-11 DEPred=-2.57D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.11107020D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.769087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364219 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533837 7 7 0 4.822155 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576310 1.427614 12 6 0 4.727041 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294451 18 6 0 0.537563 9.448276 2.270509 19 6 0 1.343655 10.155483 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083637 6.438358 12.146932 27 6 0 0.720995 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593656 29 6 0 0.744419 9.176052 12.536863 30 6 0 1.106485 8.695392 11.293632 31 6 0 0.174148 8.771628 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216632 5.374965 12.012064 39 1 0 0.571509 6.221785 14.214442 40 1 0 0.611024 10.235975 12.695436 41 1 0 1.258785 9.376373 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850460 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485005 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850639 8.384962 7.272604 7.203086 27 C 6.038812 12.026944 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877332 8.762896 7.110750 7.027189 39 H 6.720497 12.876453 10.421465 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273089 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507778 9.416232 4.059950 5.615693 39 H 13.391994 12.562754 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444591 10.011095 8.102649 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430291 9.852464 8.139249 7.309608 8.353233 39 H 13.576364 12.119836 10.213314 9.408432 10.341697 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627416 8.222205 7.786730 6.640633 24 C 6.543791 7.632540 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096235 8.427991 7.404187 26 C 8.959504 9.998507 10.339320 9.741494 8.707824 27 C 10.184026 11.161032 11.412165 10.768728 9.792245 28 C 10.425580 11.301444 11.383108 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634181 11.874108 11.033893 32 H 4.728090 4.846908 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164421 8.798790 7.666214 38 H 8.995268 10.102560 10.580685 10.073329 8.995896 39 H 11.058745 12.060397 12.372103 11.771781 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951018 35 H 6.010251 7.079626 9.171230 8.915232 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928654 11.474390 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195316 12.224241 12.143861 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410272 9.523973 8.513086 7.227750 43 H 7.752974 9.007007 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352890 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988264 10.098559 38 H 4.566918 12.444490 9.314624 8.853685 11.463644 39 H 2.665394 14.558646 11.651425 11.032373 13.185329 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754402 8.960134 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425858 10.337548 8.855287 43 H 3.371978 6.051334 7.701050 9.821670 9.108219 41 42 43 41 H 0.000000 42 H 6.495858 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758186915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406270582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2049 648. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2897 847. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000237 -0.000000535 2 9 -0.000001808 0.000002717 0.000000657 3 9 0.000000896 -0.000000008 0.000000349 4 8 -0.000001568 0.000000069 -0.000000583 5 1 -0.000001708 0.000000658 -0.000000334 6 7 -0.000002451 -0.000000344 -0.000001170 7 7 -0.000000934 -0.000000587 -0.000000656 8 7 -0.000001268 -0.000000721 -0.000000870 9 7 0.000000646 -0.000000281 0.000000090 10 7 0.000003694 -0.000000757 0.000001070 11 6 -0.000001675 -0.000000357 -0.000000857 12 6 -0.000002167 -0.000000561 -0.000001115 13 6 -0.000000685 -0.000000887 -0.000000695 14 6 -0.000000712 -0.000000024 -0.000000306 15 6 -0.000000538 0.000000679 0.000000165 16 6 -0.000001255 0.000001413 0.000000209 17 6 -0.000001129 0.000002078 0.000000597 18 6 -0.000000295 0.000002061 0.000000935 19 6 0.000000391 0.000001422 0.000000847 20 6 0.000000234 0.000000712 0.000000462 21 6 0.000000017 -0.000000162 -0.000000095 22 6 -0.000000075 -0.000000217 -0.000000112 23 6 -0.000000492 -0.000000366 -0.000000412 24 6 0.000000412 -0.000000375 -0.000000003 25 6 0.000001109 -0.000000445 0.000000201 26 6 0.000000899 -0.000000597 0.000000051 27 6 0.000001553 -0.000000658 0.000000286 28 6 0.000002453 -0.000000623 0.000000654 29 6 0.000002671 -0.000000479 0.000000817 30 6 0.000002006 -0.000000412 0.000000576 31 6 0.000003133 -0.000000696 0.000000886 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002578 -0.000000645 -0.000001336 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000211 0.000002653 0.000001262 36 1 0.000000694 -0.000000189 0.000000180 37 1 -0.000000847 -0.000000420 -0.000000546 38 1 0.000000214 -0.000000642 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000437 0.000001100 41 1 0.000002162 -0.000000299 0.000000702 42 1 0.000000009 -0.000001089 -0.000000550 43 1 -0.000000872 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.68D-11 DEPred=-1.77D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.57897459D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 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-3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 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0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-1.355335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045461 2.830639 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235623 17 6 0 0.554569 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083612 6.438356 12.146926 27 6 0 0.720969 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593653 29 6 0 0.744441 9.176055 12.536867 30 6 0 1.106509 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881318 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216588 5.374961 12.012053 39 1 0 0.571463 6.221783 14.214430 40 1 0 0.611064 10.235979 12.695444 41 1 0 1.258828 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672855 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877307 8.762899 7.110750 7.027180 39 H 6.720497 12.876430 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527073 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119184 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132014 10.507788 9.416244 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604958 11.152471 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309611 8.353226 39 H 13.576370 12.119845 10.213324 9.408433 10.341690 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959493 9.998492 10.339306 9.741484 8.707819 27 C 10.184015 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102540 10.580666 10.073316 8.995890 39 H 11.058731 12.060378 12.372084 11.771768 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195298 12.224223 12.143849 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352878 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444497 9.314635 8.853670 11.463621 39 H 2.665394 14.558651 11.651434 11.032359 13.185306 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855278 43 H 3.371978 6.051338 7.701070 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758731631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406815312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2468 1734. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000250 -0.000000571 2 9 -0.000001807 0.000002728 0.000000669 3 9 0.000000875 -0.000000011 0.000000339 4 8 -0.000001574 0.000000082 -0.000000578 5 1 -0.000001705 0.000000663 -0.000000344 6 7 -0.000002461 -0.000000372 -0.000001131 7 7 -0.000000934 -0.000000554 -0.000000656 8 7 -0.000001260 -0.000000702 -0.000000845 9 7 0.000000638 -0.000000283 0.000000129 10 7 0.000003691 -0.000000757 0.000001078 11 6 -0.000001674 -0.000000369 -0.000000832 12 6 -0.000002170 -0.000000588 -0.000001173 13 6 -0.000000659 -0.000000872 -0.000000720 14 6 -0.000000703 -0.000000086 -0.000000306 15 6 -0.000000577 0.000000759 0.000000123 16 6 -0.000001270 0.000001398 0.000000216 17 6 -0.000001116 0.000002047 0.000000604 18 6 -0.000000290 0.000002096 0.000000934 19 6 0.000000411 0.000001357 0.000000871 20 6 0.000000249 0.000000730 0.000000460 21 6 0.000000014 -0.000000152 -0.000000054 22 6 -0.000000075 -0.000000203 -0.000000158 23 6 -0.000000519 -0.000000361 -0.000000358 24 6 0.000000422 -0.000000366 -0.000000039 25 6 0.000001111 -0.000000469 0.000000210 26 6 0.000000901 -0.000000589 0.000000062 27 6 0.000001571 -0.000000676 0.000000270 28 6 0.000002445 -0.000000604 0.000000660 29 6 0.000002662 -0.000000486 0.000000804 30 6 0.000001993 -0.000000394 0.000000592 31 6 0.000003142 -0.000000696 0.000000874 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002573 -0.000000641 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000041 35 1 -0.000000207 0.000002657 0.000001256 36 1 0.000000702 -0.000000193 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000161 40 1 0.000003350 -0.000000440 0.000001099 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000001 -0.000001093 -0.000000549 43 1 -0.000000884 -0.000001383 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 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= -5.14D-11 DEPred=-1.36D-12 R= 3.79D+01 Trust test= 3.79D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.20841807D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.029297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018058 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130811 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514195 4.849670 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235620 17 6 0 0.554573 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083633 6.438358 12.146931 27 6 0 0.720992 6.909010 13.395075 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744422 9.176053 12.536864 30 6 0 1.106488 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489252 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258517 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583060 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646890 4.628551 9.985835 38 1 0 1.216626 5.374964 12.012063 39 1 0 0.571503 6.221785 14.214440 40 1 0 0.611029 10.235975 12.695437 41 1 0 1.258791 9.376373 10.469777 42 1 0 4.715252 8.544904 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236777 5.126659 4.672856 4.576510 5.108091 12 C 5.570425 5.288734 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330386 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415295 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850637 8.384962 7.272604 7.203085 27 C 6.038812 12.026941 9.400578 8.610376 8.532679 28 C 6.743293 12.239113 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548013 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671937 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877329 8.762896 7.110750 7.027188 39 H 6.720497 12.876450 10.421466 9.388045 9.293858 40 H 7.134599 11.671302 8.200171 9.014048 8.993658 41 H 4.954032 9.391994 5.925740 6.578423 6.594197 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859761 13.674857 19 C 5.527073 4.017106 4.465789 6.152011 12.902409 20 C 4.936584 3.326946 3.467593 5.038951 12.099152 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808961 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123190 35 H 6.247846 5.344957 5.864171 7.792325 14.363497 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416234 4.059950 5.615693 39 H 13.391994 12.562755 11.560983 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746127 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611641 4.708012 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991297 6.140951 7.020061 26 C 11.444592 10.011096 8.102651 7.267930 8.220963 27 C 12.702962 11.331435 9.338062 8.525687 9.415431 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948636 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790410 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852465 8.139250 7.309609 8.353232 39 H 13.576364 12.119837 10.213315 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719727 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996975 7.391722 6.289236 25 C 7.848483 8.849799 9.096234 8.427991 7.404187 26 C 8.959502 9.998505 10.339318 9.741493 8.707823 27 C 10.184024 11.161030 11.412164 10.768727 9.792244 28 C 10.425580 11.301443 11.383107 10.643798 9.750549 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784319 12.612899 12.634180 11.874107 11.033893 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798789 7.666213 38 H 8.995266 10.102557 10.580683 10.073327 8.995895 39 H 11.058743 12.060395 12.372101 11.771779 10.783478 40 H 9.913769 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311051 8.231241 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240412 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915231 9.955944 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051513 5.869763 7.064998 43 H 2.813102 3.526458 5.232347 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928655 11.474391 10.772802 9.401825 34 H 8.946698 10.225811 10.607210 9.789515 8.447905 35 H 11.195313 12.224239 12.143859 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260332 9.410273 9.523973 8.513086 7.227749 43 H 7.752976 9.007009 9.373232 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352888 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444491 9.314626 8.853683 11.463641 39 H 2.665394 14.558647 11.651426 11.032371 13.185326 40 H 2.667071 13.165147 11.392687 10.308441 11.142389 41 H 4.583000 10.754401 8.960133 7.903364 9.014738 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425860 10.337549 8.855286 43 H 3.371978 6.051334 7.701052 9.821672 9.108218 41 42 43 41 H 0.000000 42 H 6.495856 0.000000 43 H 6.739914 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758252435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406336104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2869 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2694 2465. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 -0.000000237 -0.000000586 2 9 -0.000001802 0.000002726 0.000000671 3 9 0.000000914 -0.000000005 0.000000359 4 8 -0.000001551 0.000000079 -0.000000580 5 1 -0.000001726 0.000000654 -0.000000334 6 7 -0.000002451 -0.000000348 -0.000001176 7 7 -0.000000938 -0.000000597 -0.000000645 8 7 -0.000001265 -0.000000712 -0.000000876 9 7 0.000000648 -0.000000199 0.000000067 10 7 0.000003689 -0.000000752 0.000001085 11 6 -0.000001675 -0.000000354 -0.000000855 12 6 -0.000002168 -0.000000553 -0.000001107 13 6 -0.000000687 -0.000000896 -0.000000713 14 6 -0.000000681 -0.000000028 -0.000000348 15 6 -0.000000566 0.000000719 0.000000144 16 6 -0.000001267 0.000001400 0.000000207 17 6 -0.000001105 0.000002148 0.000000600 18 6 -0.000000220 0.000002193 0.000001015 19 6 0.000000361 0.000001075 0.000000826 20 6 0.000000158 0.000000845 0.000000383 21 6 0.000000034 -0.000000146 -0.000000141 22 6 -0.000000087 -0.000000266 -0.000000089 23 6 -0.000000502 -0.000000394 -0.000000376 24 6 0.000000406 -0.000000420 0.000000036 25 6 0.000001105 -0.000000430 0.000000209 26 6 0.000000887 -0.000000613 0.000000094 27 6 0.000001542 -0.000000599 0.000000301 28 6 0.000002442 -0.000000611 0.000000691 29 6 0.000002663 -0.000000514 0.000000866 30 6 0.000002002 -0.000000378 0.000000588 31 6 0.000003164 -0.000000734 0.000000784 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002577 -0.000000649 -0.000001337 34 1 -0.000001924 0.000001421 -0.000000035 35 1 -0.000000202 0.000002634 0.000001278 36 1 0.000000693 -0.000000161 0.000000186 37 1 -0.000000852 -0.000000442 -0.000000527 38 1 0.000000214 -0.000000655 -0.000000247 39 1 0.000001395 -0.000000775 0.000000143 40 1 0.000003363 -0.000000443 0.000001092 41 1 0.000002168 -0.000000297 0.000000692 42 1 0.000000007 -0.000001084 -0.000000545 43 1 -0.000000872 -0.000001384 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000028 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= 4.59D-11 DEPred=-1.03D-12 R=-4.46D+01 Trust test=-4.46D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.93504869D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00003 -0.00003 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-4.055342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343868 7.762157 2 9 0 -0.194149 7.364201 1.411659 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811867 5.708083 5.018063 6 7 0 4.878221 6.224149 1.533831 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230545 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169714 15.926175 11 6 0 4.928100 7.576321 1.427607 12 6 0 4.727049 6.045465 2.830636 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235628 17 6 0 0.554564 8.056626 2.294463 18 6 0 0.537545 9.448262 2.270520 19 6 0 1.343639 10.155473 3.146267 20 6 0 2.095165 9.442859 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104947 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083593 6.438355 12.146921 27 6 0 0.720947 6.909009 13.395063 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744458 9.176058 12.536870 30 6 0 1.106528 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881315 32 1 0 5.052629 8.090702 0.489246 33 1 0 4.634927 5.108486 3.351425 34 1 0 1.258520 6.267428 3.203585 35 1 0 -0.148532 9.934265 1.583075 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646903 4.628549 9.985837 38 1 0 1.216552 5.374959 12.012045 39 1 0 0.571425 6.221782 14.214420 40 1 0 0.611096 10.235983 12.695449 41 1 0 1.258863 9.376379 10.469792 42 1 0 4.715254 8.544912 5.033074 43 1 0 5.022920 6.850470 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439235 4.154103 4.669982 7 N 6.485008 5.219812 3.473516 4.011169 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713875 4.189951 4.253850 10 N 9.320866 14.626519 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983513 23 C 1.677479 8.415283 6.560758 4.408102 4.360437 24 C 2.557224 8.556798 6.030004 4.879617 4.868849 25 C 3.983334 9.784013 7.036722 6.335833 6.300104 26 C 4.663309 10.850606 8.384965 7.272604 7.203075 27 C 6.038813 12.026910 9.400581 8.610376 8.532670 28 C 6.743294 12.239095 9.259247 9.102691 9.041945 29 C 6.300869 11.310797 8.062251 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547994 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671940 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186391 7.624839 5.178451 5.086392 38 H 4.369988 10.877286 8.762902 7.110751 7.027173 39 H 6.720497 12.876409 10.421470 9.388045 9.293846 40 H 7.134599 11.671310 8.200166 9.014049 8.993664 41 H 4.954032 9.392011 5.925735 6.578424 6.594206 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189818 2.854649 4.635998 12.033273 16 C 4.138340 3.715572 3.436124 5.578498 12.897937 17 C 4.757157 4.279742 4.388885 6.619439 13.694243 18 C 5.457021 4.463552 4.867880 6.859753 13.674838 19 C 5.527073 4.017106 4.465790 6.152005 12.902395 20 C 4.936582 3.326944 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370731 9.902367 22 C 6.696072 5.792224 4.838104 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752033 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656090 10.704395 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586975 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379619 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123179 35 H 6.247850 5.344961 5.864175 7.792315 14.363473 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132022 10.507796 9.416254 4.059952 5.615692 39 H 13.392007 12.562768 11.561000 5.803240 3.480454 40 H 12.604955 11.152466 10.535381 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554512 1.394133 17 C 4.484412 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332846 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190232 5.611646 4.708012 5.824302 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020056 26 C 11.444600 10.011108 8.102665 7.267932 8.220953 27 C 12.702970 11.331446 9.338075 8.525688 9.415422 28 C 12.949202 11.759852 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688513 7.912542 8.566404 30 C 10.639330 9.578765 7.349322 6.542417 7.238851 31 C 14.318910 13.167379 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784374 38 H 11.430307 9.852484 8.139274 7.309613 8.353220 39 H 13.576376 12.119853 10.213334 9.408434 10.341685 40 H 12.356156 11.481117 9.143440 8.407705 8.940532 41 H 9.922933 9.026627 6.719712 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081476 5.487697 4.281427 23 C 6.429804 7.627405 8.222195 7.786723 6.640630 24 C 6.543783 7.632529 7.996965 7.391714 6.289232 25 C 7.848474 8.849787 9.096221 8.427981 7.404181 26 C 8.959484 9.998480 10.339293 9.741476 8.707814 27 C 10.184006 11.161005 11.412138 10.768709 9.792235 28 C 10.425569 11.301428 11.383090 10.643786 9.750543 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784308 12.612883 12.634162 11.874094 11.033885 32 H 4.728093 4.846912 5.040028 5.007958 4.812415 33 H 4.037069 5.143739 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286099 8.491298 9.164410 8.798782 7.666210 38 H 8.995241 10.102523 10.580650 10.073306 8.995885 39 H 11.058719 12.060362 12.372068 11.771756 10.783467 40 H 9.913773 10.627009 10.454906 9.577577 8.820742 41 H 7.513698 8.311065 8.231253 7.365337 6.487566 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606796 5.678706 4.211353 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240405 6.583531 7.951008 35 H 6.010247 7.079618 9.171217 8.915218 9.955928 36 H 1.080695 2.083305 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869768 7.065003 43 H 2.813103 3.526463 5.232356 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578166 10.928668 11.474398 10.772803 9.401824 34 H 8.946679 10.225793 10.607200 9.789515 8.447906 35 H 11.195282 12.224207 12.143839 11.016257 9.869399 36 H 6.234845 7.305212 7.293868 6.206429 4.909563 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260348 9.410288 9.523978 8.513079 7.227741 43 H 7.752999 9.007030 9.373241 8.572308 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992344 5.008715 3.572832 0.000000 35 H 13.352866 5.625589 7.021159 4.248711 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292054 6.988255 10.098545 38 H 4.566917 12.444503 9.314646 8.853657 11.463601 39 H 2.665394 14.558656 11.651444 11.032347 13.185285 40 H 2.667071 13.165138 11.392683 10.308447 11.142393 41 H 4.583000 10.754391 8.960126 7.903375 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749337 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103932 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425886 10.337571 8.855271 43 H 3.371978 6.051343 7.701088 9.821701 9.108206 41 42 43 41 H 0.000000 42 H 6.495835 0.000000 43 H 6.739895 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759206996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407290684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1217 918. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000236 -0.000000531 2 9 -0.000001823 0.000002714 0.000000649 3 9 0.000000873 -0.000000003 0.000000348 4 8 -0.000001596 0.000000096 -0.000000579 5 1 -0.000001679 0.000000670 -0.000000348 6 7 -0.000002464 -0.000000376 -0.000001111 7 7 -0.000000931 -0.000000530 -0.000000669 8 7 -0.000001260 -0.000000701 -0.000000842 9 7 0.000000629 -0.000000361 0.000000171 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001672 -0.000000379 -0.000000821 12 6 -0.000002171 -0.000000610 -0.000001198 13 6 -0.000000652 -0.000000853 -0.000000701 14 6 -0.000000745 -0.000000130 -0.000000278 15 6 -0.000000558 0.000000757 0.000000139 16 6 -0.000001254 0.000001397 0.000000226 17 6 -0.000001124 0.000001963 0.000000613 18 6 -0.000000363 0.000002002 0.000000855 19 6 0.000000466 0.000001662 0.000000918 20 6 0.000000292 0.000000596 0.000000500 21 6 -0.000000004 -0.000000161 0.000000025 22 6 -0.000000057 -0.000000163 -0.000000219 23 6 -0.000000516 -0.000000344 -0.000000379 24 6 0.000000434 -0.000000309 -0.000000093 25 6 0.000001114 -0.000000491 0.000000205 26 6 0.000000911 -0.000000583 0.000000030 27 6 0.000001583 -0.000000713 0.000000257 28 6 0.000002445 -0.000000599 0.000000656 29 6 0.000002664 -0.000000468 0.000000773 30 6 0.000001993 -0.000000410 0.000000585 31 6 0.000003134 -0.000000682 0.000000911 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001922 0.000001429 -0.000000043 35 1 -0.000000220 0.000002676 0.000001232 36 1 0.000000707 -0.000000229 0.000000170 37 1 -0.000000841 -0.000000394 -0.000000561 38 1 0.000000226 -0.000000624 -0.000000231 39 1 0.000001405 -0.000000777 0.000000171 40 1 0.000003344 -0.000000437 0.000001100 41 1 0.000002148 -0.000000306 0.000000702 42 1 -0.000000001 -0.000001103 -0.000000555 43 1 -0.000000889 -0.000001383 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000028 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= -2.41D-11 DEPred=-4.06D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.63717119D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06402 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.583817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708090 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537565 9.448277 2.270507 19 6 0 1.343657 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083641 6.438358 12.146933 27 6 0 0.721000 6.909010 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744415 9.176052 12.536863 30 6 0 1.106481 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634910 5.108476 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148503 9.934285 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216640 5.374965 12.012066 39 1 0 0.571518 6.221785 14.214444 40 1 0 0.611017 10.235974 12.695435 41 1 0 1.258778 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681449 11.607926 11 C 7.236776 5.126658 4.672858 4.576509 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560756 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026948 9.400578 8.610375 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504362 10.525684 10.457119 32 H 8.269673 5.376547 5.225230 5.589633 6.057193 33 H 5.027575 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720496 12.876458 10.421465 9.388045 9.293861 40 H 7.134598 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033282 16 C 4.138336 3.715570 3.436121 5.578506 12.897952 17 C 4.757152 4.279738 4.388881 6.619449 13.694264 18 C 5.457018 4.463549 4.867877 6.859763 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902413 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697706 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792328 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326077 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011093 8.102648 7.267930 8.220965 27 C 12.702960 11.331432 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213311 9.408431 10.341699 40 H 12.356167 11.481124 9.143453 8.407709 8.940531 41 H 9.922946 9.026637 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627417 8.222207 7.786732 6.640634 24 C 6.543793 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959506 9.998510 10.339324 9.741497 8.707825 27 C 10.184028 11.161036 11.412169 10.768731 9.792246 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494488 10.305152 10.272048 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784322 12.612903 12.634184 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286109 8.491311 9.164423 8.798791 7.666214 38 H 8.995271 10.102564 10.580689 10.073332 8.995897 39 H 11.058748 12.060401 12.372107 11.771784 10.783480 40 H 9.913768 10.627003 10.454903 9.577577 8.820743 41 H 7.513685 8.311049 8.231240 7.365330 6.487564 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171233 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232344 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381213 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928652 11.474389 10.772802 9.401824 34 H 8.946702 10.225815 10.607212 9.789515 8.447905 35 H 11.195320 12.224246 12.143864 11.016266 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260329 9.410270 9.523972 8.513087 7.227750 43 H 7.752971 9.007004 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352894 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828269 37 H 6.580262 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314621 8.853688 11.463650 39 H 2.665394 14.558645 11.651423 11.032376 13.185335 40 H 2.667071 13.165149 11.392688 10.308441 11.142390 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425855 10.337545 8.855289 43 H 3.371978 6.051332 7.701045 9.821666 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758203998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406287657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2425 2202. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001107 -0.000000245 -0.000000526 2 9 -0.000001804 0.000002718 0.000000654 3 9 0.000000885 -0.000000016 0.000000333 4 8 -0.000001566 0.000000053 -0.000000584 5 1 -0.000001713 0.000000653 -0.000000330 6 7 -0.000002449 -0.000000335 -0.000001183 7 7 -0.000000932 -0.000000603 -0.000000654 8 7 -0.000001272 -0.000000730 -0.000000868 9 7 0.000000654 -0.000000279 0.000000066 10 7 0.000003697 -0.000000759 0.000001064 11 6 -0.000001676 -0.000000352 -0.000000871 12 6 -0.000002164 -0.000000548 -0.000001100 13 6 -0.000000689 -0.000000895 -0.000000693 14 6 -0.000000704 0.000000018 -0.000000289 15 6 -0.000000534 0.000000653 0.000000165 16 6 -0.000001251 0.000001427 0.000000212 17 6 -0.000001139 0.000002087 0.000000590 18 6 -0.000000298 0.000002038 0.000000934 19 6 0.000000375 0.000001459 0.000000829 20 6 0.000000257 0.000000705 0.000000492 21 6 0.000000019 -0.000000167 -0.000000125 22 6 -0.000000079 -0.000000215 -0.000000085 23 6 -0.000000488 -0.000000362 -0.000000426 24 6 0.000000406 -0.000000386 0.000000012 25 6 0.000001110 -0.000000437 0.000000197 26 6 0.000000897 -0.000000596 0.000000055 27 6 0.000001548 -0.000000651 0.000000290 28 6 0.000002456 -0.000000629 0.000000649 29 6 0.000002673 -0.000000481 0.000000821 30 6 0.000002007 -0.000000415 0.000000578 31 6 0.000003130 -0.000000696 0.000000889 32 1 -0.000001650 -0.000000218 -0.000000764 33 1 -0.000002580 -0.000000647 -0.000001333 34 1 -0.000001927 0.000001424 -0.000000037 35 1 -0.000000207 0.000002654 0.000001269 36 1 0.000000691 -0.000000189 0.000000181 37 1 -0.000000847 -0.000000424 -0.000000544 38 1 0.000000212 -0.000000646 -0.000000237 39 1 0.000001394 -0.000000774 0.000000155 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002164 -0.000000297 0.000000703 42 1 0.000000013 -0.000001087 -0.000000549 43 1 -0.000000869 -0.000001377 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 0.000000014 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= 3.91D-11 DEPred=-5.58D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.72384255D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 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0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.908425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811861 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232177 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235624 17 6 0 0.554567 8.056630 2.294458 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343643 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083606 6.438356 12.146924 27 6 0 0.720962 6.909009 13.395067 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744447 9.176056 12.536868 30 6 0 1.106516 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634922 5.108484 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934270 1.583069 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646900 4.628550 9.985836 38 1 0 1.216576 5.374960 12.012050 39 1 0 0.571450 6.221782 14.214426 40 1 0 0.611076 10.235980 12.695446 41 1 0 1.258841 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473518 4.011169 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626527 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300106 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062252 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548002 10.504361 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877300 8.762899 7.110750 7.027178 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200167 9.014048 8.993663 41 H 4.954032 9.392007 5.925736 6.578424 6.594204 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694250 18 C 5.457021 4.463551 4.867879 6.859756 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970457 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344960 5.864173 7.792319 14.363482 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152469 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430301 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143443 8.407706 8.940532 41 H 9.922937 9.026630 6.719716 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786725 6.640631 24 C 6.543786 7.632533 7.996969 7.391717 6.289234 25 C 7.848477 8.849792 9.096226 8.427985 7.404183 26 C 8.959490 9.998489 10.339302 9.741482 8.707817 27 C 10.184013 11.161014 11.412147 10.768715 9.792238 28 C 10.425573 11.301434 11.383096 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612889 12.634169 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037068 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491302 9.164414 8.798785 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058727 12.060373 12.372079 11.771764 10.783470 40 H 9.913773 10.627008 10.454906 9.577577 8.820742 41 H 7.513695 8.311061 8.231250 7.365335 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789516 8.447907 35 H 11.195293 12.224218 12.143847 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373237 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352875 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444499 9.314639 8.853666 11.463615 39 H 2.665394 14.558653 11.651437 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308446 11.142394 41 H 4.583000 10.754394 8.960128 7.903373 9.014748 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425877 10.337563 8.855276 43 H 3.371978 6.051339 7.701076 9.821691 9.108209 41 42 43 41 H 0.000000 42 H 6.495841 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758903640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406987324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 -0.000000256 -0.000000579 2 9 -0.000001801 0.000002737 0.000000680 3 9 0.000000869 -0.000000013 0.000000337 4 8 -0.000001571 0.000000080 -0.000000579 5 1 -0.000001708 0.000000666 -0.000000346 6 7 -0.000002463 -0.000000381 -0.000001119 7 7 -0.000000935 -0.000000544 -0.000000657 8 7 -0.000001258 -0.000000700 -0.000000843 9 7 0.000000636 -0.000000284 0.000000133 10 7 0.000003693 -0.000000760 0.000001074 11 6 -0.000001674 -0.000000367 -0.000000823 12 6 -0.000002173 -0.000000596 -0.000001186 13 6 -0.000000655 -0.000000871 -0.000000731 14 6 -0.000000700 -0.000000095 -0.000000303 15 6 -0.000000586 0.000000765 0.000000113 16 6 -0.000001280 0.000001397 0.000000210 17 6 -0.000001114 0.000002046 0.000000602 18 6 -0.000000288 0.000002091 0.000000936 19 6 0.000000405 0.000001344 0.000000866 20 6 0.000000263 0.000000740 0.000000466 21 6 0.000000012 -0.000000155 -0.000000048 22 6 -0.000000076 -0.000000193 -0.000000161 23 6 -0.000000524 -0.000000358 -0.000000344 24 6 0.000000425 -0.000000368 -0.000000046 25 6 0.000001111 -0.000000475 0.000000212 26 6 0.000000902 -0.000000587 0.000000059 27 6 0.000001577 -0.000000691 0.000000264 28 6 0.000002446 -0.000000603 0.000000655 29 6 0.000002661 -0.000000480 0.000000793 30 6 0.000001990 -0.000000393 0.000000592 31 6 0.000003136 -0.000000687 0.000000896 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001345 34 1 -0.000001917 0.000001421 -0.000000040 35 1 -0.000000203 0.000002658 0.000001257 36 1 0.000000703 -0.000000188 0.000000177 37 1 -0.000000846 -0.000000417 -0.000000545 38 1 0.000000226 -0.000000638 -0.000000236 39 1 0.000001403 -0.000000774 0.000000165 40 1 0.000003348 -0.000000439 0.000001100 41 1 0.000002153 -0.000000302 0.000000695 42 1 -0.000000001 -0.000001091 -0.000000548 43 1 -0.000000887 -0.000001385 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 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= -2.18D-11 DEPred=-2.91D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.95050043D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.517250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427614 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554575 8.056640 2.294450 18 6 0 0.537564 9.448276 2.270508 19 6 0 1.343656 10.155484 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083639 6.438358 12.146933 27 6 0 0.720998 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744417 9.176052 12.536863 30 6 0 1.106483 8.695392 11.293632 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148505 9.934284 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216635 5.374965 12.012065 39 1 0 0.571513 6.221785 14.214443 40 1 0 0.611021 10.235974 12.695435 41 1 0 1.258782 9.376372 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026945 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877334 8.762895 7.110750 7.027190 39 H 6.720497 12.876455 10.421465 9.388045 9.293860 40 H 7.134599 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859763 13.674859 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123192 35 H 6.247845 5.344957 5.864171 7.792327 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507777 9.416231 4.059949 5.615693 39 H 13.391993 12.562753 11.560981 5.803239 3.480454 40 H 12.604962 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102649 7.267930 8.220964 27 C 12.702961 11.331433 9.338060 8.525687 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852463 8.139248 7.309608 8.353234 39 H 13.576363 12.119835 10.213313 9.408431 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026637 6.719729 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404187 26 C 8.959505 9.998508 10.339322 9.741495 8.707824 27 C 10.184027 11.161034 11.412167 10.768729 9.792246 28 C 10.425581 11.301445 11.383109 10.643800 9.750550 29 C 9.494488 10.305152 10.272047 9.460538 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612901 12.634182 11.874109 11.033893 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995269 10.102562 10.580687 10.073330 8.995896 39 H 11.058746 12.060399 12.372105 11.771782 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513686 8.311049 8.231239 7.365330 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578150 10.928653 11.474390 10.772802 9.401825 34 H 8.946700 10.225813 10.607211 9.789515 8.447905 35 H 11.195317 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410271 9.523973 8.513087 7.227750 43 H 7.752973 9.007006 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098559 38 H 4.566918 12.444489 9.314623 8.853686 11.463647 39 H 2.665394 14.558646 11.651424 11.032374 13.185332 40 H 2.667071 13.165149 11.392688 10.308440 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425856 10.337547 8.855288 43 H 3.371978 6.051333 7.701048 9.821668 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758169910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406253575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2905 1779. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000238 -0.000000532 2 9 -0.000001808 0.000002716 0.000000656 3 9 0.000000895 -0.000000010 0.000000347 4 8 -0.000001566 0.000000066 -0.000000583 5 1 -0.000001710 0.000000657 -0.000000333 6 7 -0.000002449 -0.000000341 -0.000001175 7 7 -0.000000934 -0.000000591 -0.000000656 8 7 -0.000001268 -0.000000723 -0.000000870 9 7 0.000000647 -0.000000281 0.000000087 10 7 0.000003695 -0.000000758 0.000001067 11 6 -0.000001676 -0.000000357 -0.000000860 12 6 -0.000002168 -0.000000557 -0.000001110 13 6 -0.000000687 -0.000000890 -0.000000694 14 6 -0.000000711 -0.000000014 -0.000000307 15 6 -0.000000535 0.000000671 0.000000170 16 6 -0.000001254 0.000001414 0.000000207 17 6 -0.000001133 0.000002083 0.000000594 18 6 -0.000000293 0.000002056 0.000000938 19 6 0.000000387 0.000001427 0.000000843 20 6 0.000000236 0.000000714 0.000000466 21 6 0.000000018 -0.000000163 -0.000000102 22 6 -0.000000076 -0.000000218 -0.000000103 23 6 -0.000000489 -0.000000364 -0.000000418 24 6 0.000000411 -0.000000377 0.000000001 25 6 0.000001109 -0.000000442 0.000000200 26 6 0.000000899 -0.000000596 0.000000049 27 6 0.000001552 -0.000000658 0.000000288 28 6 0.000002455 -0.000000627 0.000000649 29 6 0.000002672 -0.000000477 0.000000816 30 6 0.000002007 -0.000000416 0.000000574 31 6 0.000003130 -0.000000693 0.000000894 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001336 34 1 -0.000001926 0.000001425 -0.000000035 35 1 -0.000000211 0.000002654 0.000001263 36 1 0.000000692 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000420 -0.000000546 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000436 0.000001101 41 1 0.000002162 -0.000000298 0.000000703 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000871 -0.000001380 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000010 Search for a local minimum. Step number 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= -1.77D-11 DEPred=-2.52D-12 R= 7.05D+00 Trust test= 7.05D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.07175077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-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 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.736473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926178 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235624 17 6 0 0.554568 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083611 6.438356 12.146925 27 6 0 0.720968 6.909010 13.395069 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744442 9.176055 12.536867 30 6 0 1.106510 8.695394 11.293637 31 6 0 0.174142 8.771630 14.881318 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634920 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148521 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216586 5.374961 12.012053 39 1 0 0.571461 6.221783 14.214429 40 1 0 0.611066 10.235979 12.695444 41 1 0 1.258831 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626529 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415289 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850621 8.384963 7.272604 7.203080 27 C 6.038812 12.026925 9.400579 8.610376 8.532674 28 C 6.743294 12.239104 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457116 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369988 10.877306 8.762899 7.110750 7.027180 39 H 6.720497 12.876429 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527074 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440282 3.704946 4.818495 27 C 12.587322 11.656086 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363485 36 H 6.181467 4.673313 4.143845 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132015 10.507788 9.416244 4.059951 5.615693 39 H 13.392001 12.562762 11.560992 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746120 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430300 9.852475 8.139263 7.309611 8.353226 39 H 13.576370 12.119845 10.213325 9.408433 10.341690 40 H 12.356160 11.481119 9.143445 8.407707 8.940532 41 H 9.922938 9.026631 6.719718 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487699 4.281428 23 C 6.429808 7.627410 8.222200 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848478 8.849793 9.096227 8.427986 7.404184 26 C 8.959493 9.998492 10.339305 9.741484 8.707818 27 C 10.184015 11.161017 11.412150 10.768717 9.792239 28 C 10.425575 11.301435 11.383098 10.643792 9.750546 29 C 9.494488 10.305151 10.272044 9.460536 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612891 12.634171 11.874100 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995252 10.102539 10.580665 10.073316 8.995889 39 H 11.058730 12.060377 12.372083 11.771767 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171223 8.915225 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664549 13.857842 12.840702 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946688 10.225802 10.607205 9.789515 8.447906 35 H 11.195297 12.224222 12.143849 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260341 9.410281 9.523975 8.513082 7.227744 43 H 7.752988 9.007020 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008714 3.572829 0.000000 35 H 13.352877 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098551 38 H 4.566917 12.444497 9.314636 8.853669 11.463620 39 H 2.665394 14.558652 11.651435 11.032358 13.185305 40 H 2.667071 13.165142 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903371 9.014746 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425874 10.337561 8.855278 43 H 3.371978 6.051338 7.701071 9.821687 9.108210 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758777392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406861073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000024 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2358 1505. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000251 -0.000000572 2 9 -0.000001806 0.000002729 0.000000671 3 9 0.000000874 -0.000000011 0.000000339 4 8 -0.000001573 0.000000082 -0.000000578 5 1 -0.000001707 0.000000663 -0.000000344 6 7 -0.000002462 -0.000000373 -0.000001129 7 7 -0.000000935 -0.000000552 -0.000000656 8 7 -0.000001259 -0.000000701 -0.000000844 9 7 0.000000637 -0.000000283 0.000000131 10 7 0.000003692 -0.000000758 0.000001076 11 6 -0.000001674 -0.000000369 -0.000000830 12 6 -0.000002171 -0.000000589 -0.000001176 13 6 -0.000000658 -0.000000872 -0.000000723 14 6 -0.000000702 -0.000000087 -0.000000308 15 6 -0.000000579 0.000000759 0.000000122 16 6 -0.000001272 0.000001397 0.000000215 17 6 -0.000001115 0.000002049 0.000000604 18 6 -0.000000289 0.000002097 0.000000936 19 6 0.000000409 0.000001350 0.000000869 20 6 0.000000250 0.000000733 0.000000459 21 6 0.000000013 -0.000000152 -0.000000053 22 6 -0.000000075 -0.000000202 -0.000000158 23 6 -0.000000520 -0.000000360 -0.000000355 24 6 0.000000423 -0.000000367 -0.000000042 25 6 0.000001111 -0.000000470 0.000000211 26 6 0.000000901 -0.000000588 0.000000060 27 6 0.000001573 -0.000000682 0.000000268 28 6 0.000002446 -0.000000605 0.000000656 29 6 0.000002662 -0.000000483 0.000000799 30 6 0.000001992 -0.000000395 0.000000592 31 6 0.000003139 -0.000000691 0.000000885 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000641 -0.000001343 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000206 0.000002657 0.000001256 36 1 0.000000702 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000163 40 1 0.000003349 -0.000000440 0.000001100 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000001 -0.000001092 -0.000000549 43 1 -0.000000885 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 Search for a local minimum. Step number 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= 2.05D-11 DEPred=-1.74D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.54914586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-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 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.329765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364219 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018057 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346067 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083635 6.438358 12.146932 27 6 0 0.720994 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744420 9.176053 12.536863 30 6 0 1.106486 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090690 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258516 6.267437 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216629 5.374964 12.012063 39 1 0 0.571507 6.221785 14.214441 40 1 0 0.611026 10.235975 12.695436 41 1 0 1.258788 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607925 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203085 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877330 8.762896 7.110750 7.027189 39 H 6.720497 12.876452 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925740 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587317 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560983 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190226 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430292 9.852464 8.139250 7.309609 8.353233 39 H 13.576364 12.119837 10.213314 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959503 9.998506 10.339319 9.741494 8.707824 27 C 10.184025 11.161031 11.412165 10.768728 9.792245 28 C 10.425580 11.301443 11.383107 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728090 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164421 8.798790 7.666213 38 H 8.995267 10.102559 10.580684 10.073328 8.995895 39 H 11.058744 12.060396 12.372102 11.771780 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195315 12.224240 12.143860 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007008 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463643 39 H 2.665394 14.558646 11.651426 11.032372 13.185328 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425859 10.337549 8.855287 43 H 3.371978 6.051334 7.701051 9.821670 9.108218 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758238007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406321674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2299 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 322 256. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000239 -0.000000537 2 9 -0.000001807 0.000002719 0.000000659 3 9 0.000000896 -0.000000007 0.000000350 4 8 -0.000001567 0.000000070 -0.000000583 5 1 -0.000001709 0.000000658 -0.000000335 6 7 -0.000002451 -0.000000346 -0.000001168 7 7 -0.000000934 -0.000000585 -0.000000655 8 7 -0.000001267 -0.000000720 -0.000000869 9 7 0.000000646 -0.000000281 0.000000092 10 7 0.000003695 -0.000000758 0.000001068 11 6 -0.000001675 -0.000000358 -0.000000855 12 6 -0.000002168 -0.000000563 -0.000001118 13 6 -0.000000684 -0.000000887 -0.000000698 14 6 -0.000000710 -0.000000026 -0.000000308 15 6 -0.000000540 0.000000681 0.000000164 16 6 -0.000001257 0.000001413 0.000000208 17 6 -0.000001128 0.000002079 0.000000597 18 6 -0.000000293 0.000002062 0.000000937 19 6 0.000000389 0.000001415 0.000000846 20 6 0.000000235 0.000000715 0.000000461 21 6 0.000000017 -0.000000162 -0.000000093 22 6 -0.000000075 -0.000000215 -0.000000113 23 6 -0.000000494 -0.000000365 -0.000000408 24 6 0.000000413 -0.000000375 -0.000000006 25 6 0.000001109 -0.000000446 0.000000202 26 6 0.000000900 -0.000000595 0.000000049 27 6 0.000001555 -0.000000665 0.000000285 28 6 0.000002454 -0.000000624 0.000000650 29 6 0.000002671 -0.000000476 0.000000812 30 6 0.000002006 -0.000000413 0.000000576 31 6 0.000003130 -0.000000691 0.000000897 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002577 -0.000000645 -0.000001337 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000210 0.000002653 0.000001263 36 1 0.000000694 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000419 -0.000000546 38 1 0.000000215 -0.000000642 -0.000000237 39 1 0.000001396 -0.000000775 0.000000158 40 1 0.000003355 -0.000000436 0.000001101 41 1 0.000002161 -0.000000299 0.000000702 42 1 0.000000008 -0.000001089 -0.000000550 43 1 -0.000000873 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 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= -3.64D-12 DEPred=-1.33D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.18590589D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05473 -0.00000 0.00000 -0.00002 -0.00002 0.05472 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07647 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.010204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233538 5.343869 7.762155 2 9 0 -0.194143 7.364210 1.411650 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811858 5.708086 5.018060 6 7 0 4.878221 6.224143 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045460 2.830640 13 6 0 4.437068 7.514198 4.849669 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056633 2.294456 18 6 0 0.537554 9.448269 2.270514 19 6 0 1.343647 10.155479 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586655 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083614 6.438357 12.146926 27 6 0 0.720971 6.909010 13.395070 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744439 9.176055 12.536867 30 6 0 1.106507 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052637 8.090696 0.489250 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267433 3.203580 35 1 0 -0.148519 9.934274 1.583066 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646896 4.628550 9.985836 38 1 0 1.216591 5.374961 12.012054 39 1 0 0.571467 6.221783 14.214431 40 1 0 0.611061 10.235979 12.695443 41 1 0 1.258825 9.376376 10.469784 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288735 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556805 6.030003 4.879617 4.868851 25 C 3.983334 9.784022 7.036721 6.335832 6.300106 26 C 4.663308 10.850623 8.384963 7.272604 7.203081 27 C 6.038812 12.026927 9.400579 8.610376 8.532675 28 C 6.743294 12.239106 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548005 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225227 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186399 7.624837 5.178450 5.086394 38 H 4.369987 10.877309 8.762898 7.110750 7.027181 39 H 6.720497 12.876432 10.421467 9.388045 9.293852 40 H 7.134599 11.671306 8.200168 9.014048 8.993661 41 H 4.954032 9.392003 5.925738 6.578424 6.594202 42 H 4.883997 6.213771 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715571 3.436122 5.578502 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694253 18 C 5.457020 4.463551 4.867878 6.859758 13.674849 19 C 5.527073 4.017107 4.465790 6.152009 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354486 2.431122 5.370319 26 C 11.273094 10.440824 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704388 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986498 4.119184 3.586318 5.784570 13.123186 35 H 6.247848 5.344959 5.864173 7.792321 14.363487 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416243 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746121 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875190 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011101 8.102657 7.267931 8.220958 27 C 12.702965 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759848 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972131 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852473 8.139261 7.309610 8.353227 39 H 13.576369 12.119844 10.213324 9.408433 10.341691 40 H 12.356161 11.481120 9.143445 8.407707 8.940531 41 H 9.922939 9.026631 6.719720 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429809 7.627411 8.222200 7.786727 6.640632 24 C 6.543788 7.632535 7.996971 7.391719 6.289235 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959494 9.998494 10.339307 9.741485 8.707819 27 C 10.184016 11.161019 11.412152 10.768719 9.792240 28 C 10.425575 11.301436 11.383099 10.643793 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784315 12.612892 12.634172 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164416 8.798786 7.666211 38 H 8.995254 10.102542 10.580668 10.073317 8.995890 39 H 11.058732 12.060380 12.372086 11.771769 10.783473 40 H 9.913771 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311058 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951014 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869765 7.065001 43 H 2.813103 3.526460 5.232350 5.432887 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425167 13.664549 13.857842 12.840703 11.518349 33 H 9.578158 10.928660 11.474394 10.772802 9.401824 34 H 8.946690 10.225803 10.607206 9.789515 8.447906 35 H 11.195299 12.224224 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260339 9.410280 9.523975 8.513082 7.227745 43 H 7.752986 9.007018 9.373236 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352879 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292049 6.988260 10.098552 38 H 4.566917 12.444496 9.314635 8.853671 11.463623 39 H 2.665394 14.558651 11.651434 11.032360 13.185308 40 H 2.667071 13.165143 11.392685 10.308445 11.142392 41 H 4.583000 10.754397 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425872 10.337559 8.855279 43 H 3.371978 6.051338 7.701068 9.821685 9.108211 41 42 43 41 H 0.000000 42 H 6.495846 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758712689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406796368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2863. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2002 739. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 -0.000000252 -0.000000522 2 9 -0.000001812 0.000002720 0.000000656 3 9 0.000000857 -0.000000013 0.000000330 4 8 -0.000001589 0.000000073 -0.000000581 5 1 -0.000001688 0.000000667 -0.000000344 6 7 -0.000002461 -0.000000369 -0.000001123 7 7 -0.000000930 -0.000000542 -0.000000667 8 7 -0.000001262 -0.000000710 -0.000000839 9 7 0.000000636 -0.000000364 0.000000153 10 7 0.000003697 -0.000000764 0.000001060 11 6 -0.000001674 -0.000000373 -0.000000832 12 6 -0.000002171 -0.000000597 -0.000001184 13 6 -0.000000656 -0.000000863 -0.000000705 14 6 -0.000000733 -0.000000083 -0.000000266 15 6 -0.000000552 0.000000720 0.000000143 16 6 -0.000001260 0.000001410 0.000000217 17 6 -0.000001139 0.000001979 0.000000601 18 6 -0.000000363 0.000001966 0.000000857 19 6 0.000000439 0.000001694 0.000000890 20 6 0.000000325 0.000000602 0.000000538 21 6 -0.000000004 -0.000000169 -0.000000007 22 6 -0.000000063 -0.000000153 -0.000000181 23 6 -0.000000511 -0.000000332 -0.000000390 24 6 0.000000429 -0.000000322 -0.000000081 25 6 0.000001115 -0.000000485 0.000000203 26 6 0.000000913 -0.000000572 0.000000018 27 6 0.000001584 -0.000000741 0.000000255 28 6 0.000002457 -0.000000617 0.000000620 29 6 0.000002669 -0.000000447 0.000000751 30 6 0.000001996 -0.000000429 0.000000580 31 6 0.000003109 -0.000000654 0.000000986 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002573 -0.000000637 -0.000001343 34 1 -0.000001921 0.000001426 -0.000000041 35 1 -0.000000214 0.000002676 0.000001241 36 1 0.000000703 -0.000000220 0.000000171 37 1 -0.000000840 -0.000000395 -0.000000563 38 1 0.000000224 -0.000000626 -0.000000227 39 1 0.000001402 -0.000000774 0.000000177 40 1 0.000003343 -0.000000433 0.000001108 41 1 0.000002149 -0.000000303 0.000000706 42 1 0.000000002 -0.000001097 -0.000000553 43 1 -0.000000885 -0.000001380 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 0.000000027 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= 1.14D-11 DEPred=-1.01D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.78373830D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 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-3.10147 0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00004 0.00004 -3.08790 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06404 0.00000 0.00000 0.00004 0.00004 0.06408 D82 -3.07649 0.00000 0.00000 0.00004 0.00004 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.979003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762152 2 9 0 -0.194132 7.364227 1.411634 3 9 0 2.990892 10.101070 4.849366 4 8 0 2.755024 5.899292 5.089551 5 1 0 1.811843 5.708091 5.018055 6 7 0 4.878220 6.224133 1.533841 7 7 0 4.822158 8.232165 2.564846 8 7 0 4.703247 7.230532 3.464214 9 7 0 1.900213 7.716739 8.766760 10 7 0 -0.130803 9.169707 15.926186 11 6 0 4.928111 7.576305 1.427617 12 6 0 4.727038 6.045452 2.830645 13 6 0 4.437062 7.514191 4.849673 14 6 0 2.941333 7.292353 5.172518 15 6 0 2.057297 8.057105 4.145937 16 6 0 1.276687 7.346072 3.235615 17 6 0 0.554578 8.056646 2.294445 18 6 0 0.537570 9.448282 2.270503 19 6 0 1.343661 10.155488 3.146258 20 6 0 2.095173 9.442867 4.036695 21 6 0 2.586647 7.821013 6.499979 22 6 0 2.230693 7.104949 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848035 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083655 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744403 9.176050 12.536861 30 6 0 1.106467 8.695390 11.293629 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052650 8.090685 0.489256 33 1 0 4.634905 5.108474 3.351434 34 1 0 1.258515 6.267442 3.203571 35 1 0 -0.148496 9.934290 1.583051 36 1 0 2.594653 8.895070 6.619307 37 1 0 1.646883 4.628552 9.985834 38 1 0 1.216664 5.374967 12.012072 39 1 0 0.571544 6.221786 14.214451 40 1 0 0.610995 10.235971 12.695431 41 1 0 1.258753 9.376370 10.469769 42 1 0 4.715251 8.544900 5.033082 43 1 0 5.022903 6.850456 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779074 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551579 0.965018 0.000000 6 N 6.823573 5.200336 5.439242 4.154101 4.669980 7 N 6.485004 5.219806 3.473525 4.011169 4.631542 8 N 5.303895 5.311805 3.618120 2.865221 3.618351 9 N 2.598239 7.655614 4.713872 4.189950 4.253854 10 N 9.320864 14.626550 11.545924 11.681449 11.607928 11 C 7.236775 5.126657 4.672860 4.576509 5.108091 12 C 5.570421 5.288731 4.851544 3.002142 3.660182 13 C 4.248342 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330390 1.348839 4.079573 4.160379 3.809786 18 C 7.062625 2.369879 3.618764 5.045737 4.812674 19 C 6.726813 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816583 2.843695 2.389700 2.694598 22 C 1.766739 6.670966 4.151622 2.852399 2.983516 23 C 1.677479 8.415302 6.560755 4.408101 4.360443 24 C 2.557224 8.556817 6.030001 4.879616 4.868854 25 C 3.983333 9.784036 7.036720 6.335832 6.300110 26 C 4.663308 10.850654 8.384959 7.272603 7.203090 27 C 6.038811 12.026958 9.400576 8.610375 8.532684 28 C 6.743293 12.239123 9.259247 9.102690 9.041950 29 C 6.300867 11.310801 8.062255 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001891 6.986010 31 C 8.165362 13.548024 10.504362 10.525684 10.457120 32 H 8.269673 5.376546 5.225232 5.589633 6.057194 33 H 5.027572 5.671934 5.465583 2.679626 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977725 35 H 8.057747 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186411 7.624836 5.178450 5.086398 38 H 4.369987 10.877351 8.762893 7.110749 7.027196 39 H 6.720496 12.876472 10.421463 9.388044 9.293865 40 H 7.134598 11.671298 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925742 6.578422 6.594192 42 H 4.883993 6.213768 2.329986 3.293162 4.059247 43 H 3.905045 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963135 6.875112 6.017507 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783922 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636004 12.033284 16 C 4.138335 3.715570 3.436120 5.578508 12.897956 17 C 4.757152 4.279738 4.388880 6.619451 13.694269 18 C 5.457017 4.463549 4.867876 6.859766 13.674867 19 C 5.527074 4.017107 4.465790 6.152015 12.902417 20 C 4.936585 3.326948 3.467593 5.038953 12.099157 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696069 5.792222 4.838100 1.340349 8.877945 23 C 8.454944 7.935402 6.808957 2.298151 7.752032 24 C 8.845130 7.970454 6.993352 1.333174 6.837657 25 C 10.265073 9.271308 8.354482 2.431122 5.370319 26 C 11.273084 10.440815 9.440268 3.704945 4.818495 27 C 12.587313 11.656076 10.704377 4.843995 3.498975 28 C 12.977268 11.827613 10.998341 5.044029 2.586976 29 C 12.118940 10.814809 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379613 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603586 14.047419 34 H 3.986494 4.119182 3.586315 5.784576 13.123196 35 H 6.247844 5.344955 5.864170 7.792331 14.363510 36 H 6.181468 4.673315 4.143847 2.546030 9.701626 37 H 9.188232 8.839653 7.657885 3.329748 7.685703 38 H 11.131999 10.507770 9.416223 4.059949 5.615693 39 H 13.391987 12.562748 11.560974 5.803238 3.480454 40 H 12.604965 11.152483 10.535395 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748751 11.938774 43 H 4.000180 3.234101 2.078037 4.614224 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540330 1.555710 0.000000 16 C 4.081025 3.709520 3.552663 2.554511 1.394133 17 C 4.484407 4.662814 4.679436 3.816287 2.384573 18 C 4.846813 5.426293 5.059531 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854326 2.431429 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504604 3.565832 2.556292 3.607205 23 C 8.789342 7.190222 5.611637 4.708011 5.824307 24 C 8.969818 7.610220 5.670952 4.773293 5.745916 25 C 10.326077 9.035670 6.991293 6.140951 7.020064 26 C 11.444587 10.011089 8.102642 7.267929 8.220968 27 C 12.702958 11.331428 9.338054 8.525686 9.415436 28 C 12.949200 11.759843 9.599943 8.809922 9.569907 29 C 11.978226 10.948637 8.688519 7.912545 8.566407 30 C 10.639337 9.578768 7.349330 6.542419 7.238852 31 C 14.318908 13.167371 10.972127 10.203257 10.922697 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281713 3.495570 3.790409 2.785511 2.174627 35 H 5.599660 6.360062 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628021 7.917808 6.518601 5.651500 6.784380 38 H 11.430284 9.852455 8.139238 7.309606 8.353239 39 H 13.576358 12.119829 10.213305 9.408430 10.341703 40 H 12.356170 11.481126 9.143456 8.407709 8.940530 41 H 9.922950 9.026640 6.719735 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844237 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811635 2.398620 1.384511 0.000000 20 C 2.389183 2.707485 2.354907 1.365825 0.000000 21 C 3.549315 4.676681 4.973448 4.271093 2.989938 22 C 4.494314 5.664455 6.081485 5.487704 4.281430 23 C 6.429816 7.627420 8.222210 7.786734 6.640635 24 C 6.543795 7.632545 7.996981 7.391727 6.289239 25 C 7.848488 8.849806 9.096241 8.427996 7.404189 26 C 8.959512 9.998518 10.339332 9.741502 8.707828 27 C 10.184034 11.161044 11.412177 10.768737 9.792249 28 C 10.425586 11.301451 11.383116 10.643805 9.750553 29 C 9.494489 10.305153 10.272049 9.460540 8.610958 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784326 12.612908 12.634189 11.874115 11.033897 32 H 4.728090 4.846907 5.040025 5.007961 4.812420 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889401 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854822 4.842492 3.900731 2.686903 37 H 7.286111 8.491315 9.164426 8.798794 7.666215 38 H 8.995279 10.102575 10.580700 10.073339 8.995900 39 H 11.058756 12.060412 12.372118 11.771791 10.783484 40 H 9.913767 10.627001 10.454901 9.577576 8.820743 41 H 7.513682 8.311044 8.231235 7.365327 6.487562 42 H 4.061010 5.004970 5.089298 4.185895 2.943457 43 H 4.396154 5.619746 6.097609 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397112 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732738 9.810157 9.939751 11.272959 33 H 4.633203 5.290970 6.669671 7.266761 8.715774 34 H 3.878637 4.599914 6.240417 6.583543 7.951022 35 H 6.010252 7.079629 9.171236 8.915239 9.955954 36 H 1.080695 2.083305 4.442246 3.854803 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827381 2.704205 2.736321 2.159465 39 H 8.132111 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051509 5.869760 7.064996 43 H 2.813101 3.526455 5.232341 5.432878 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664543 13.857842 12.840708 11.518354 33 H 9.578144 10.928647 11.474387 10.772802 9.401824 34 H 8.946708 10.225821 10.607216 9.789516 8.447905 35 H 11.195330 12.224256 12.143871 11.016267 9.869404 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523970 8.513089 7.227753 43 H 7.752963 9.006997 9.373226 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894005 4.154534 0.000000 34 H 11.992361 5.008710 3.572825 0.000000 35 H 13.352901 5.625583 7.021154 4.248711 0.000000 36 H 8.610168 6.653293 5.401845 4.511868 5.828269 37 H 6.580261 10.666330 7.292041 6.988268 10.098565 38 H 4.566918 12.444484 9.314614 8.853697 11.463663 39 H 2.665394 14.558642 11.651416 11.032384 13.185348 40 H 2.667071 13.165153 11.392689 10.308439 11.142388 41 H 4.583000 10.754407 8.960136 7.903358 9.014732 42 H 10.847159 4.578919 3.826672 4.525809 6.122839 43 H 10.749322 5.144597 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425846 10.337538 8.855294 43 H 3.371978 6.051329 7.701033 9.821656 9.108224 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355843 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757767119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405850779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1875 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000253 -0.000000576 2 9 -0.000001792 0.000002733 0.000000678 3 9 0.000000898 -0.000000015 0.000000340 4 8 -0.000001545 0.000000056 -0.000000583 5 1 -0.000001735 0.000000651 -0.000000330 6 7 -0.000002448 -0.000000341 -0.000001187 7 7 -0.000000937 -0.000000608 -0.000000643 8 7 -0.000001267 -0.000000721 -0.000000872 9 7 0.000000654 -0.000000204 0.000000050 10 7 0.000003697 -0.000000759 0.000001064 11 6 -0.000001677 -0.000000348 -0.000000866 12 6 -0.000002168 -0.000000541 -0.000001094 13 6 -0.000000691 -0.000000906 -0.000000718 14 6 -0.000000669 0.000000018 -0.000000335 15 6 -0.000000559 0.000000682 0.000000148 16 6 -0.000001272 0.000001414 0.000000199 17 6 -0.000001120 0.000002162 0.000000588 18 6 -0.000000221 0.000002155 0.000001016 19 6 0.000000335 0.000001113 0.000000798 20 6 0.000000192 0.000000848 0.000000422 21 6 0.000000034 -0.000000154 -0.000000171 22 6 -0.000000092 -0.000000255 -0.000000052 23 6 -0.000000497 -0.000000382 -0.000000387 24 6 0.000000401 -0.000000432 0.000000047 25 6 0.000001106 -0.000000424 0.000000208 26 6 0.000000890 -0.000000602 0.000000081 27 6 0.000001543 -0.000000628 0.000000298 28 6 0.000002454 -0.000000629 0.000000654 29 6 0.000002669 -0.000000493 0.000000843 30 6 0.000002005 -0.000000397 0.000000583 31 6 0.000003138 -0.000000705 0.000000861 32 1 -0.000001651 -0.000000217 -0.000000764 33 1 -0.000002577 -0.000000652 -0.000001334 34 1 -0.000001923 0.000001419 -0.000000033 35 1 -0.000000197 0.000002634 0.000001287 36 1 0.000000689 -0.000000153 0.000000187 37 1 -0.000000851 -0.000000444 -0.000000529 38 1 0.000000213 -0.000000657 -0.000000243 39 1 0.000001392 -0.000000772 0.000000149 40 1 0.000003361 -0.000000439 0.000001100 41 1 0.000002168 -0.000000294 0.000000696 42 1 0.000000011 -0.000001078 -0.000000544 43 1 -0.000000868 -0.000001381 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000028 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.55D-11 DEPred=-3.98D-12 R= 6.40D+00 Trust test= 6.40D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-9.45011646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 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0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08790 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05471 D81 0.06408 -0.00000 0.00000 -0.00004 -0.00004 0.06404 D82 -3.07645 -0.00000 0.00000 -0.00004 -0.00004 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.474218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364207 1.411653 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811861 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727046 6.045462 2.830638 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145942 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294459 18 6 0 0.537551 9.448266 2.270517 19 6 0 1.343644 10.155477 3.146266 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083607 6.438356 12.146924 27 6 0 0.720963 6.909010 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744446 9.176056 12.536868 30 6 0 1.106514 8.695395 11.293637 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634921 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934271 1.583070 36 1 0 2.594661 8.895069 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216578 5.374961 12.012051 39 1 0 0.571452 6.221783 14.214427 40 1 0 0.611073 10.235980 12.695445 41 1 0 1.258838 9.376377 10.469787 42 1 0 4.715254 8.544909 5.033076 43 1 0 5.022916 6.850466 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823579 5.200343 5.439237 4.154103 4.669981 7 N 6.485008 5.219811 3.473518 4.011169 4.631542 8 N 5.303901 5.311809 3.618116 2.865222 3.618352 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236779 5.126663 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851540 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479206 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670958 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556802 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300105 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062252 8.381061 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548001 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225225 5.589634 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624838 5.178450 5.086393 38 H 4.369988 10.877301 8.762899 7.110750 7.027178 39 H 6.720497 12.876424 10.421468 9.388045 9.293850 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279742 4.388884 6.619442 13.694249 18 C 5.457021 4.463552 4.867879 6.859755 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993357 1.333174 6.837658 25 C 10.265078 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440283 3.704946 4.818495 27 C 12.587324 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047428 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344960 5.864174 7.792318 14.363481 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604958 11.152470 10.535384 4.841802 3.482092 41 H 10.143361 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875193 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607202 23 C 8.789347 7.190230 5.611644 4.708012 5.824303 24 C 8.969822 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949202 11.759850 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281718 3.495575 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784375 38 H 11.430301 9.852477 8.139265 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143444 8.407706 8.940531 41 H 9.922937 9.026630 6.719717 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494308 5.664448 6.081477 5.487699 4.281427 23 C 6.429807 7.627408 8.222198 7.786725 6.640631 24 C 6.543786 7.632532 7.996968 7.391717 6.289234 25 C 7.848477 8.849791 9.096225 8.427984 7.404183 26 C 8.959490 9.998488 10.339302 9.741481 8.707817 27 C 10.184013 11.161014 11.412146 10.768715 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494487 10.305150 10.272043 9.460534 8.610954 30 C 8.171978 9.038688 9.072334 8.280564 7.362019 31 C 11.784312 12.612889 12.634168 11.874098 11.033888 32 H 4.728092 4.846912 5.040029 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286102 8.491302 9.164413 8.798784 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058728 12.060373 12.372079 11.771764 10.783470 40 H 9.913772 10.627007 10.454904 9.577576 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633204 5.290975 6.669681 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079620 9.171221 8.915222 9.955933 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065002 43 H 2.813103 3.526462 5.232353 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789515 8.447906 35 H 11.195293 12.224217 12.143846 11.016259 9.869400 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260342 9.410283 9.523976 8.513081 7.227743 43 H 7.752991 9.007023 9.373238 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352874 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292051 6.988258 10.098549 38 H 4.566917 12.444499 9.314639 8.853666 11.463615 39 H 2.665394 14.558653 11.651437 11.032356 13.185299 40 H 2.667071 13.165141 11.392684 10.308445 11.142392 41 H 4.583000 10.754395 8.960128 7.903372 9.014746 42 H 10.847164 4.578919 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425877 10.337563 8.855277 43 H 3.371978 6.051340 7.701075 9.821691 9.108210 41 42 43 41 H 0.000000 42 H 6.495843 0.000000 43 H 6.739901 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758760142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406843831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2140 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2416 1983. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000244 -0.000000581 2 9 -0.000001810 0.000002728 0.000000673 3 9 0.000000886 -0.000000003 0.000000355 4 8 -0.000001574 0.000000099 -0.000000578 5 1 -0.000001702 0.000000668 -0.000000349 6 7 -0.000002464 -0.000000382 -0.000001116 7 7 -0.000000936 -0.000000536 -0.000000658 8 7 -0.000001255 -0.000000693 -0.000000846 9 7 0.000000629 -0.000000285 0.000000154 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001673 -0.000000374 -0.000000817 12 6 -0.000002175 -0.000000602 -0.000001191 13 6 -0.000000654 -0.000000864 -0.000000725 14 6 -0.000000710 -0.000000129 -0.000000324 15 6 -0.000000583 0.000000786 0.000000122 16 6 -0.000001276 0.000001383 0.000000212 17 6 -0.000001105 0.000002039 0.000000611 18 6 -0.000000285 0.000002120 0.000000937 19 6 0.000000425 0.000001314 0.000000887 20 6 0.000000228 0.000000740 0.000000430 21 6 0.000000011 -0.000000148 -0.000000023 22 6 -0.000000071 -0.000000203 -0.000000185 23 6 -0.000000525 -0.000000364 -0.000000340 24 6 0.000000429 -0.000000356 -0.000000057 25 6 0.000001110 -0.000000478 0.000000215 26 6 0.000000903 -0.000000589 0.000000056 27 6 0.000001578 -0.000000690 0.000000265 28 6 0.000002443 -0.000000600 0.000000661 29 6 0.000002660 -0.000000480 0.000000795 30 6 0.000001991 -0.000000392 0.000000590 31 6 0.000003142 -0.000000691 0.000000882 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002570 -0.000000639 -0.000001346 34 1 -0.000001918 0.000001423 -0.000000040 35 1 -0.000000209 0.000002656 0.000001250 36 1 0.000000705 -0.000000192 0.000000177 37 1 -0.000000845 -0.000000414 -0.000000546 38 1 0.000000226 -0.000000635 -0.000000237 39 1 0.000001403 -0.000000775 0.000000165 40 1 0.000003348 -0.000000440 0.000001099 41 1 0.000002153 -0.000000303 0.000000696 42 1 -0.000000004 -0.000001095 -0.000000549 43 1 -0.000000888 -0.000001387 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000014 Search for a local minimum. Step number 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= -5.91D-12 DEPred=-5.47D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.65120748D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.850717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811848 5.708089 5.018057 6 7 0 4.878219 6.224137 1.533838 7 7 0 4.822156 8.232168 2.564844 8 7 0 4.703248 7.230535 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056642 2.294449 18 6 0 0.537565 9.448277 2.270507 19 6 0 1.343657 10.155485 3.146260 20 6 0 2.095172 9.442865 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083642 6.438358 12.146933 27 6 0 0.721001 6.909011 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744414 9.176052 12.536862 30 6 0 1.106480 8.695391 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634909 5.108476 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934285 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216641 5.374965 12.012066 39 1 0 0.571520 6.221786 14.214445 40 1 0 0.611015 10.235974 12.695434 41 1 0 1.258775 9.376372 10.469773 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850458 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026947 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062254 8.381060 8.348570 30 C 4.997427 10.055712 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504363 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720497 12.876458 10.421465 9.388045 9.293861 40 H 7.134598 11.671299 8.200172 9.014047 8.993657 41 H 4.954032 9.391990 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845131 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344957 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152480 10.535393 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991296 6.140951 7.020062 26 C 11.444590 10.011094 8.102648 7.267930 8.220965 27 C 12.702961 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213311 9.408431 10.341699 40 H 12.356167 11.481124 9.143453 8.407709 8.940530 41 H 9.922946 9.026638 6.719731 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391724 6.289237 25 C 7.848484 8.849802 9.096236 8.427993 7.404188 26 C 8.959506 9.998510 10.339323 9.741496 8.707825 27 C 10.184028 11.161035 11.412169 10.768730 9.792246 28 C 10.425582 11.301445 11.383109 10.643800 9.750551 29 C 9.494487 10.305151 10.272046 9.460538 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995271 10.102564 10.580689 10.073332 8.995897 39 H 11.058748 12.060401 12.372107 11.771783 10.783480 40 H 9.913767 10.627001 10.454901 9.577576 8.820742 41 H 7.513684 8.311048 8.231238 7.365329 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951019 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869762 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578150 10.928652 11.474390 10.772802 9.401825 34 H 8.946702 10.225815 10.607212 9.789515 8.447904 35 H 11.195319 12.224245 12.143863 11.016264 9.869401 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260329 9.410270 9.523972 8.513087 7.227751 43 H 7.752971 9.007004 9.373230 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352892 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988265 10.098560 38 H 4.566918 12.444488 9.314622 8.853688 11.463649 39 H 2.665394 14.558645 11.651423 11.032376 13.185334 40 H 2.667071 13.165149 11.392688 10.308440 11.142388 41 H 4.583000 10.754404 8.960135 7.903361 9.014734 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425854 10.337545 8.855290 43 H 3.371978 6.051333 7.701045 9.821666 9.108221 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739918 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758067366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406151030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2794 1285. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000233 -0.000000529 2 9 -0.000001814 0.000002710 0.000000647 3 9 0.000000902 -0.000000006 0.000000351 4 8 -0.000001569 0.000000072 -0.000000582 5 1 -0.000001707 0.000000655 -0.000000332 6 7 -0.000002449 -0.000000336 -0.000001179 7 7 -0.000000934 -0.000000594 -0.000000655 8 7 -0.000001269 -0.000000722 -0.000000871 9 7 0.000000647 -0.000000280 0.000000088 10 7 0.000003694 -0.000000756 0.000001071 11 6 -0.000001675 -0.000000359 -0.000000864 12 6 -0.000002166 -0.000000555 -0.000001106 13 6 -0.000000688 -0.000000888 -0.000000688 14 6 -0.000000713 -0.000000018 -0.000000310 15 6 -0.000000532 0.000000675 0.000000173 16 6 -0.000001247 0.000001413 0.000000215 17 6 -0.000001130 0.000002080 0.000000599 18 6 -0.000000296 0.000002067 0.000000935 19 6 0.000000395 0.000001428 0.000000851 20 6 0.000000221 0.000000705 0.000000455 21 6 0.000000018 -0.000000160 -0.000000099 22 6 -0.000000074 -0.000000225 -0.000000109 23 6 -0.000000489 -0.000000368 -0.000000421 24 6 0.000000410 -0.000000373 0.000000001 25 6 0.000001109 -0.000000440 0.000000200 26 6 0.000000898 -0.000000598 0.000000052 27 6 0.000001549 -0.000000649 0.000000291 28 6 0.000002453 -0.000000626 0.000000655 29 6 0.000002672 -0.000000482 0.000000823 30 6 0.000002008 -0.000000414 0.000000576 31 6 0.000003136 -0.000000701 0.000000875 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001335 34 1 -0.000001927 0.000001426 -0.000000037 35 1 -0.000000214 0.000002652 0.000001262 36 1 0.000000693 -0.000000193 0.000000180 37 1 -0.000000846 -0.000000420 -0.000000545 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001394 -0.000000775 0.000000155 40 1 0.000003357 -0.000000437 0.000001100 41 1 0.000002163 -0.000000298 0.000000703 42 1 0.000000010 -0.000001090 -0.000000550 43 1 -0.000000870 -0.000001379 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000011 Search for a local minimum. Step number 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= 3.23D-11 DEPred=-2.85D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.89354734D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.468208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411652 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811860 5.708085 5.018061 6 7 0 4.878221 6.224145 1.533834 7 7 0 4.822151 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169712 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346062 3.235624 17 6 0 0.554568 8.056631 2.294458 18 6 0 0.537552 9.448267 2.270516 19 6 0 1.343645 10.155478 3.146265 20 6 0 2.095167 9.442861 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083609 6.438356 12.146925 27 6 0 0.720966 6.909010 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744444 9.176056 12.536867 30 6 0 1.106512 8.695394 11.293637 31 6 0 0.174142 8.771631 14.881318 32 1 0 5.052635 8.090697 0.489249 33 1 0 4.634920 5.108483 3.351427 34 1 0 1.258519 6.267432 3.203581 35 1 0 -0.148522 9.934272 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216582 5.374961 12.012052 39 1 0 0.571457 6.221783 14.214428 40 1 0 0.611069 10.235980 12.695445 41 1 0 1.258834 9.376377 10.469786 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850619 8.384963 7.272604 7.203079 27 C 6.038812 12.026924 9.400579 8.610376 8.532674 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310798 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548003 10.504362 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086394 38 H 4.369988 10.877304 8.762899 7.110750 7.027179 39 H 6.720497 12.876427 10.421467 9.388045 9.293851 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388884 6.619442 13.694251 18 C 5.457021 4.463551 4.867879 6.859756 13.674847 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440282 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827614 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784570 13.123184 35 H 6.247849 5.344959 5.864173 7.792319 14.363484 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507789 9.416245 4.059951 5.615693 39 H 13.392001 12.562762 11.560993 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746119 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611643 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102659 7.267931 8.220957 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569900 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430300 9.852475 8.139264 7.309611 8.353225 39 H 13.576371 12.119846 10.213326 9.408433 10.341689 40 H 12.356160 11.481119 9.143444 8.407707 8.940532 41 H 9.922938 9.026630 6.719718 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281428 23 C 6.429808 7.627409 8.222199 7.786726 6.640631 24 C 6.543787 7.632533 7.996969 7.391718 6.289234 25 C 7.848478 8.849792 9.096226 8.427985 7.404183 26 C 8.959492 9.998490 10.339304 9.741483 8.707818 27 C 10.184014 11.161016 11.412149 10.768716 9.792239 28 C 10.425574 11.301434 11.383097 10.643791 9.750545 29 C 9.494487 10.305150 10.272044 9.460535 8.610954 30 C 8.171978 9.038689 9.072334 8.280564 7.362019 31 C 11.784313 12.612890 12.634170 11.874100 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995251 10.102537 10.580663 10.073315 8.995889 39 H 11.058729 12.060375 12.372081 11.771766 10.783471 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715782 34 H 3.878635 4.599910 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171223 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664550 13.857842 12.840702 11.518348 33 H 9.578160 10.928662 11.474394 10.772802 9.401824 34 H 8.946687 10.225801 10.607205 9.789515 8.447906 35 H 11.195295 12.224220 12.143848 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260341 9.410282 9.523976 8.513081 7.227744 43 H 7.752989 9.007021 9.373237 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572829 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988259 10.098550 38 H 4.566917 12.444498 9.314637 8.853668 11.463618 39 H 2.665394 14.558652 11.651436 11.032357 13.185302 40 H 2.667071 13.165142 11.392684 10.308445 11.142393 41 H 4.583000 10.754395 8.960129 7.903371 9.014746 42 H 10.847164 4.578919 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425875 10.337562 8.855277 43 H 3.371978 6.051339 7.701073 9.821689 9.108210 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758794095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406877778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2521. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1217 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2521. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2481 2403. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000250 -0.000000576 2 9 -0.000001807 0.000002730 0.000000672 3 9 0.000000876 -0.000000009 0.000000342 4 8 -0.000001575 0.000000086 -0.000000578 5 1 -0.000001705 0.000000664 -0.000000346 6 7 -0.000002463 -0.000000376 -0.000001124 7 7 -0.000000935 -0.000000548 -0.000000656 8 7 -0.000001259 -0.000000699 -0.000000845 9 7 0.000000636 -0.000000283 0.000000134 10 7 0.000003691 -0.000000758 0.000001078 11 6 -0.000001674 -0.000000370 -0.000000827 12 6 -0.000002171 -0.000000593 -0.000001181 13 6 -0.000000656 -0.000000870 -0.000000724 14 6 -0.000000703 -0.000000098 -0.000000306 15 6 -0.000000583 0.000000768 0.000000117 16 6 -0.000001273 0.000001397 0.000000217 17 6 -0.000001111 0.000002043 0.000000606 18 6 -0.000000290 0.000002101 0.000000933 19 6 0.000000413 0.000001346 0.000000873 20 6 0.000000248 0.000000731 0.000000455 21 6 0.000000012 -0.000000152 -0.000000046 22 6 -0.000000074 -0.000000201 -0.000000167 23 6 -0.000000523 -0.000000362 -0.000000348 24 6 0.000000425 -0.000000364 -0.000000046 25 6 0.000001111 -0.000000473 0.000000213 26 6 0.000000901 -0.000000589 0.000000062 27 6 0.000001574 -0.000000682 0.000000267 28 6 0.000002444 -0.000000602 0.000000661 29 6 0.000002661 -0.000000485 0.000000800 30 6 0.000001991 -0.000000391 0.000000593 31 6 0.000003142 -0.000000694 0.000000878 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001344 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000206 0.000002656 0.000001256 36 1 0.000000703 -0.000000193 0.000000176 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000225 -0.000000638 -0.000000237 39 1 0.000001403 -0.000000774 0.000000162 40 1 0.000003349 -0.000000440 0.000001099 41 1 0.000002154 -0.000000302 0.000000696 42 1 -0.000000000 -0.000001093 -0.000000549 43 1 -0.000000886 -0.000001384 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 Search for a local minimum. Step number 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= -1.73D-11 DEPred=-2.47D-12 R= 7.00D+00 Trust test= 7.00D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.03108205D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05474 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-1.702057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364219 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533837 7 7 0 4.822155 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576310 1.427614 12 6 0 4.727041 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294451 18 6 0 0.537563 9.448276 2.270509 19 6 0 1.343655 10.155483 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083636 6.438358 12.146932 27 6 0 0.720995 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593656 29 6 0 0.744419 9.176053 12.536863 30 6 0 1.106485 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216631 5.374964 12.012064 39 1 0 0.571509 6.221785 14.214442 40 1 0 0.611024 10.235975 12.695436 41 1 0 1.258785 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022909 6.850460 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485005 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850639 8.384962 7.272604 7.203086 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877331 8.762896 7.110750 7.027189 39 H 6.720497 12.876453 10.421465 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715571 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273089 10.440819 9.440275 3.704945 4.818495 27 C 12.587317 11.656080 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507778 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444591 10.011095 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430291 9.852464 8.139249 7.309608 8.353233 39 H 13.576364 12.119836 10.213314 9.408432 10.341697 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627416 8.222205 7.786730 6.640633 24 C 6.543791 7.632540 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096235 8.427991 7.404187 26 C 8.959503 9.998507 10.339320 9.741494 8.707824 27 C 10.184026 11.161032 11.412165 10.768728 9.792245 28 C 10.425580 11.301444 11.383108 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634181 11.874108 11.033893 32 H 4.728090 4.846908 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164421 8.798790 7.666213 38 H 8.995267 10.102560 10.580685 10.073329 8.995896 39 H 11.058745 12.060397 12.372103 11.771780 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951018 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195315 12.224241 12.143861 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410272 9.523973 8.513086 7.227749 43 H 7.752974 9.007007 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352890 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988264 10.098559 38 H 4.566918 12.444490 9.314624 8.853685 11.463644 39 H 2.665394 14.558646 11.651425 11.032373 13.185329 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754402 8.960134 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425858 10.337548 8.855287 43 H 3.371978 6.051334 7.701050 9.821670 9.108219 41 42 43 41 H 0.000000 42 H 6.495858 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758192581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406276248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2895 914. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001102 -0.000000238 -0.000000536 2 9 -0.000001808 0.000002717 0.000000657 3 9 0.000000896 -0.000000008 0.000000349 4 8 -0.000001568 0.000000070 -0.000000583 5 1 -0.000001708 0.000000658 -0.000000334 6 7 -0.000002451 -0.000000344 -0.000001170 7 7 -0.000000934 -0.000000587 -0.000000656 8 7 -0.000001268 -0.000000721 -0.000000870 9 7 0.000000646 -0.000000281 0.000000090 10 7 0.000003694 -0.000000757 0.000001070 11 6 -0.000001675 -0.000000358 -0.000000857 12 6 -0.000002167 -0.000000561 -0.000001116 13 6 -0.000000685 -0.000000887 -0.000000695 14 6 -0.000000712 -0.000000025 -0.000000306 15 6 -0.000000539 0.000000680 0.000000165 16 6 -0.000001255 0.000001413 0.000000209 17 6 -0.000001129 0.000002077 0.000000597 18 6 -0.000000295 0.000002062 0.000000935 19 6 0.000000391 0.000001422 0.000000847 20 6 0.000000234 0.000000712 0.000000462 21 6 0.000000017 -0.000000162 -0.000000094 22 6 -0.000000075 -0.000000216 -0.000000112 23 6 -0.000000492 -0.000000366 -0.000000411 24 6 0.000000412 -0.000000375 -0.000000004 25 6 0.000001109 -0.000000445 0.000000201 26 6 0.000000899 -0.000000597 0.000000051 27 6 0.000001553 -0.000000658 0.000000286 28 6 0.000002453 -0.000000623 0.000000654 29 6 0.000002671 -0.000000479 0.000000817 30 6 0.000002006 -0.000000412 0.000000576 31 6 0.000003133 -0.000000696 0.000000886 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002578 -0.000000645 -0.000001336 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000211 0.000002653 0.000001262 36 1 0.000000694 -0.000000189 0.000000180 37 1 -0.000000847 -0.000000419 -0.000000546 38 1 0.000000214 -0.000000642 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000437 0.000001100 41 1 0.000002162 -0.000000299 0.000000702 42 1 0.000000009 -0.000001089 -0.000000550 43 1 -0.000000872 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.50D-11 DEPred=-1.70D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.51913933D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 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-3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 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0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.303970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045461 2.830639 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235623 17 6 0 0.554569 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083613 6.438356 12.146926 27 6 0 0.720969 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593653 29 6 0 0.744441 9.176055 12.536867 30 6 0 1.106509 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216588 5.374961 12.012054 39 1 0 0.571464 6.221783 14.214430 40 1 0 0.611064 10.235979 12.695444 41 1 0 1.258828 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672855 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877307 8.762899 7.110750 7.027180 39 H 6.720497 12.876430 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527073 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119184 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132014 10.507788 9.416244 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604958 11.152471 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309611 8.353226 39 H 13.576370 12.119845 10.213324 9.408433 10.341691 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786727 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959493 9.998492 10.339306 9.741484 8.707819 27 C 10.184016 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102540 10.580666 10.073316 8.995890 39 H 11.058731 12.060378 12.372084 11.771768 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231247 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195298 12.224223 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352878 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444497 9.314635 8.853670 11.463621 39 H 2.665394 14.558651 11.651434 11.032359 13.185306 40 H 2.667071 13.165143 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855278 43 H 3.371978 6.051338 7.701070 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758726879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406810559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000021 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2791 94. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000250 -0.000000570 2 9 -0.000001807 0.000002728 0.000000669 3 9 0.000000875 -0.000000011 0.000000339 4 8 -0.000001574 0.000000082 -0.000000578 5 1 -0.000001705 0.000000663 -0.000000344 6 7 -0.000002461 -0.000000371 -0.000001131 7 7 -0.000000934 -0.000000554 -0.000000656 8 7 -0.000001260 -0.000000702 -0.000000846 9 7 0.000000638 -0.000000283 0.000000129 10 7 0.000003691 -0.000000757 0.000001078 11 6 -0.000001674 -0.000000369 -0.000000832 12 6 -0.000002170 -0.000000588 -0.000001173 13 6 -0.000000659 -0.000000872 -0.000000720 14 6 -0.000000703 -0.000000086 -0.000000306 15 6 -0.000000577 0.000000758 0.000000123 16 6 -0.000001270 0.000001398 0.000000216 17 6 -0.000001116 0.000002048 0.000000604 18 6 -0.000000290 0.000002095 0.000000934 19 6 0.000000411 0.000001357 0.000000870 20 6 0.000000249 0.000000730 0.000000460 21 6 0.000000014 -0.000000153 -0.000000055 22 6 -0.000000075 -0.000000203 -0.000000157 23 6 -0.000000518 -0.000000361 -0.000000358 24 6 0.000000422 -0.000000366 -0.000000039 25 6 0.000001111 -0.000000469 0.000000210 26 6 0.000000901 -0.000000589 0.000000061 27 6 0.000001571 -0.000000676 0.000000270 28 6 0.000002445 -0.000000604 0.000000660 29 6 0.000002662 -0.000000486 0.000000804 30 6 0.000001993 -0.000000394 0.000000592 31 6 0.000003142 -0.000000696 0.000000874 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002573 -0.000000641 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000041 35 1 -0.000000207 0.000002657 0.000001256 36 1 0.000000702 -0.000000193 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000223 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000161 40 1 0.000003350 -0.000000440 0.000001099 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000001 -0.000001093 -0.000000549 43 1 -0.000000884 -0.000001383 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 Search for a local minimum. Step number 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= -2.91D-11 DEPred=-1.30D-12 R= 2.23D+01 Trust test= 2.23D+01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.16262497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 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-3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.902879D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018058 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464210 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130811 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514195 4.849670 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235620 17 6 0 0.554573 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083633 6.438358 12.146931 27 6 0 0.720992 6.909010 13.395075 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744422 9.176053 12.536864 30 6 0 1.106488 8.695392 11.293633 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489252 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258517 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583060 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646890 4.628551 9.985835 38 1 0 1.216626 5.374964 12.012063 39 1 0 0.571503 6.221785 14.214440 40 1 0 0.611029 10.235975 12.695437 41 1 0 1.258791 9.376373 10.469777 42 1 0 4.715252 8.544904 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236777 5.126659 4.672856 4.576510 5.108091 12 C 5.570425 5.288734 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330386 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670962 4.151623 2.852399 2.983515 23 C 1.677479 8.415295 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850637 8.384962 7.272604 7.203085 27 C 6.038812 12.026941 9.400578 8.610376 8.532679 28 C 6.743293 12.239113 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062254 8.381060 8.348571 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548013 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671937 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877328 8.762896 7.110750 7.027188 39 H 6.720497 12.876450 10.421466 9.388045 9.293858 40 H 7.134599 11.671302 8.200171 9.014048 8.993658 41 H 4.954032 9.391994 5.925740 6.578423 6.594197 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859761 13.674857 19 C 5.527073 4.017106 4.465789 6.152011 12.902409 20 C 4.936584 3.326946 3.467593 5.038951 12.099152 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454948 7.935404 6.808961 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273090 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088130 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123190 35 H 6.247846 5.344957 5.864171 7.792325 14.363497 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416234 4.059950 5.615693 39 H 13.391994 12.562755 11.560983 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746127 8.096101 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611641 4.708012 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745913 25 C 10.326078 9.035673 6.991297 6.140951 7.020061 26 C 11.444592 10.011096 8.102651 7.267930 8.220963 27 C 12.702962 11.331435 9.338062 8.525687 9.415431 28 C 12.949201 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948636 8.688517 7.912544 8.566406 30 C 10.639334 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790410 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852465 8.139251 7.309609 8.353232 39 H 13.576364 12.119837 10.213315 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719727 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996975 7.391722 6.289236 25 C 7.848483 8.849799 9.096234 8.427991 7.404187 26 C 8.959502 9.998505 10.339318 9.741493 8.707823 27 C 10.184024 11.161030 11.412163 10.768727 9.792244 28 C 10.425580 11.301443 11.383106 10.643798 9.750549 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784319 12.612899 12.634179 11.874107 11.033893 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798789 7.666213 38 H 8.995266 10.102557 10.580683 10.073327 8.995895 39 H 11.058743 12.060394 12.372101 11.771779 10.783478 40 H 9.913769 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311051 8.231241 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240412 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915231 9.955944 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865647 6.051513 5.869763 7.064999 43 H 2.813102 3.526459 5.232347 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928655 11.474391 10.772802 9.401825 34 H 8.946698 10.225811 10.607210 9.789515 8.447905 35 H 11.195313 12.224239 12.143859 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260332 9.410273 9.523973 8.513086 7.227749 43 H 7.752976 9.007009 9.373232 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352888 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444491 9.314626 8.853683 11.463641 39 H 2.665394 14.558647 11.651426 11.032371 13.185326 40 H 2.667071 13.165147 11.392687 10.308441 11.142390 41 H 4.583000 10.754401 8.960133 7.903364 9.014738 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425860 10.337549 8.855286 43 H 3.371978 6.051334 7.701052 9.821672 9.108218 41 42 43 41 H 0.000000 42 H 6.495856 0.000000 43 H 6.739914 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758256884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406340553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 -0.000000237 -0.000000586 2 9 -0.000001802 0.000002726 0.000000671 3 9 0.000000913 -0.000000005 0.000000358 4 8 -0.000001552 0.000000079 -0.000000580 5 1 -0.000001726 0.000000654 -0.000000334 6 7 -0.000002451 -0.000000348 -0.000001176 7 7 -0.000000938 -0.000000596 -0.000000645 8 7 -0.000001265 -0.000000712 -0.000000876 9 7 0.000000648 -0.000000200 0.000000068 10 7 0.000003689 -0.000000752 0.000001085 11 6 -0.000001675 -0.000000354 -0.000000855 12 6 -0.000002168 -0.000000553 -0.000001108 13 6 -0.000000686 -0.000000896 -0.000000713 14 6 -0.000000681 -0.000000029 -0.000000348 15 6 -0.000000565 0.000000719 0.000000144 16 6 -0.000001267 0.000001401 0.000000207 17 6 -0.000001106 0.000002147 0.000000600 18 6 -0.000000222 0.000002191 0.000001013 19 6 0.000000362 0.000001081 0.000000827 20 6 0.000000159 0.000000842 0.000000384 21 6 0.000000034 -0.000000146 -0.000000140 22 6 -0.000000086 -0.000000265 -0.000000090 23 6 -0.000000502 -0.000000393 -0.000000376 24 6 0.000000406 -0.000000419 0.000000035 25 6 0.000001105 -0.000000430 0.000000209 26 6 0.000000887 -0.000000613 0.000000093 27 6 0.000001542 -0.000000600 0.000000300 28 6 0.000002442 -0.000000611 0.000000690 29 6 0.000002663 -0.000000514 0.000000865 30 6 0.000002002 -0.000000379 0.000000588 31 6 0.000003163 -0.000000733 0.000000786 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002577 -0.000000649 -0.000001337 34 1 -0.000001924 0.000001421 -0.000000035 35 1 -0.000000202 0.000002634 0.000001277 36 1 0.000000693 -0.000000161 0.000000186 37 1 -0.000000852 -0.000000442 -0.000000528 38 1 0.000000214 -0.000000655 -0.000000247 39 1 0.000001395 -0.000000775 0.000000143 40 1 0.000003362 -0.000000443 0.000001092 41 1 0.000002168 -0.000000297 0.000000693 42 1 0.000000007 -0.000001084 -0.000000545 43 1 -0.000000872 -0.000001384 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 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 Trust test= 0.00D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.63464960D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00003 -0.00003 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.901605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233546 5.343868 7.762157 2 9 0 -0.194149 7.364201 1.411659 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811867 5.708083 5.018063 6 7 0 4.878221 6.224149 1.533831 7 7 0 4.822148 8.232180 2.564837 8 7 0 4.703251 7.230545 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130825 9.169714 15.926175 11 6 0 4.928100 7.576321 1.427607 12 6 0 4.727049 6.045465 2.830636 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235628 17 6 0 0.554564 8.056626 2.294462 18 6 0 0.537545 9.448262 2.270520 19 6 0 1.343639 10.155473 3.146267 20 6 0 2.095165 9.442859 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083593 6.438355 12.146921 27 6 0 0.720948 6.909009 13.395063 28 6 0 0.549526 8.281514 13.593652 29 6 0 0.744458 9.176058 12.536870 30 6 0 1.106528 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881316 32 1 0 5.052629 8.090702 0.489246 33 1 0 4.634926 5.108486 3.351425 34 1 0 1.258520 6.267428 3.203585 35 1 0 -0.148531 9.934265 1.583075 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646903 4.628549 9.985837 38 1 0 1.216553 5.374959 12.012045 39 1 0 0.571426 6.221782 14.214420 40 1 0 0.611095 10.235983 12.695449 41 1 0 1.258862 9.376379 10.469792 42 1 0 4.715254 8.544911 5.033074 43 1 0 5.022920 6.850470 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439235 4.154103 4.669982 7 N 6.485008 5.219812 3.473516 4.011169 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713875 4.189951 4.253850 10 N 9.320866 14.626519 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983513 23 C 1.677479 8.415284 6.560758 4.408102 4.360437 24 C 2.557224 8.556798 6.030004 4.879617 4.868849 25 C 3.983334 9.784014 7.036722 6.335833 6.300104 26 C 4.663309 10.850607 8.384965 7.272604 7.203075 27 C 6.038813 12.026911 9.400581 8.610376 8.532670 28 C 6.743294 12.239096 9.259247 9.102691 9.041945 29 C 6.300868 11.310797 8.062252 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547994 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671940 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186391 7.624839 5.178451 5.086392 38 H 4.369988 10.877287 8.762902 7.110751 7.027173 39 H 6.720497 12.876410 10.421469 9.388045 9.293846 40 H 7.134599 11.671310 8.200166 9.014049 8.993664 41 H 4.954032 9.392011 5.925735 6.578424 6.594206 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635998 12.033273 16 C 4.138340 3.715572 3.436123 5.578498 12.897938 17 C 4.757157 4.279742 4.388885 6.619439 13.694244 18 C 5.457021 4.463552 4.867880 6.859753 13.674839 19 C 5.527073 4.017106 4.465790 6.152005 12.902395 20 C 4.936582 3.326944 3.467592 5.038948 12.099145 21 C 5.697707 4.544427 3.747604 2.370731 9.902367 22 C 6.696072 5.792223 4.838104 1.340349 8.877945 23 C 8.454953 7.935407 6.808966 2.298151 7.752033 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656090 10.704395 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586975 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123180 35 H 6.247850 5.344961 5.864175 7.792315 14.363473 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132022 10.507796 9.416254 4.059952 5.615692 39 H 13.392007 12.562768 11.561000 5.803240 3.480454 40 H 12.604956 11.152466 10.535381 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554512 1.394133 17 C 4.484411 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332846 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190232 5.611646 4.708012 5.824302 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020056 26 C 11.444600 10.011108 8.102665 7.267932 8.220954 27 C 12.702969 11.331446 9.338075 8.525688 9.415422 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688513 7.912543 8.566404 30 C 10.639330 9.578765 7.349322 6.542417 7.238851 31 C 14.318910 13.167379 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784374 38 H 11.430306 9.852483 8.139273 7.309613 8.353220 39 H 13.576375 12.119853 10.213334 9.408434 10.341685 40 H 12.356156 11.481117 9.143440 8.407706 8.940532 41 H 9.922933 9.026627 6.719712 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081476 5.487697 4.281427 23 C 6.429804 7.627405 8.222195 7.786723 6.640630 24 C 6.543783 7.632529 7.996965 7.391714 6.289232 25 C 7.848474 8.849787 9.096221 8.427981 7.404181 26 C 8.959484 9.998480 10.339294 9.741476 8.707815 27 C 10.184007 11.161006 11.412138 10.768709 9.792235 28 C 10.425569 11.301428 11.383090 10.643786 9.750543 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784308 12.612884 12.634162 11.874094 11.033885 32 H 4.728093 4.846912 5.040028 5.007958 4.812415 33 H 4.037069 5.143739 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286099 8.491299 9.164410 8.798782 7.666210 38 H 8.995241 10.102524 10.580650 10.073306 8.995885 39 H 11.058720 12.060362 12.372068 11.771757 10.783467 40 H 9.913773 10.627009 10.454906 9.577577 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240405 6.583531 7.951009 35 H 6.010247 7.079618 9.171217 8.915218 9.955928 36 H 1.080695 2.083305 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869768 7.065003 43 H 2.813103 3.526463 5.232356 5.432893 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578166 10.928668 11.474398 10.772803 9.401824 34 H 8.946680 10.225793 10.607201 9.789515 8.447906 35 H 11.195283 12.224207 12.143839 11.016257 9.869399 36 H 6.234845 7.305212 7.293868 6.206429 4.909563 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260348 9.410288 9.523978 8.513079 7.227741 43 H 7.752999 9.007030 9.373241 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992344 5.008715 3.572831 0.000000 35 H 13.352866 5.625589 7.021159 4.248711 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292053 6.988255 10.098545 38 H 4.566917 12.444503 9.314646 8.853657 11.463601 39 H 2.665394 14.558656 11.651444 11.032347 13.185286 40 H 2.667071 13.165138 11.392683 10.308447 11.142393 41 H 4.583000 10.754391 8.960126 7.903375 9.014751 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749337 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425886 10.337570 8.855272 43 H 3.371978 6.051343 7.701087 9.821701 9.108206 41 42 43 41 H 0.000000 42 H 6.495836 0.000000 43 H 6.739895 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759193143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407276831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000035 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2291 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1926 1809. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000236 -0.000000532 2 9 -0.000001822 0.000002714 0.000000650 3 9 0.000000873 -0.000000003 0.000000348 4 8 -0.000001596 0.000000095 -0.000000579 5 1 -0.000001679 0.000000670 -0.000000348 6 7 -0.000002464 -0.000000376 -0.000001112 7 7 -0.000000931 -0.000000531 -0.000000668 8 7 -0.000001260 -0.000000701 -0.000000843 9 7 0.000000630 -0.000000359 0.000000170 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001672 -0.000000378 -0.000000821 12 6 -0.000002171 -0.000000609 -0.000001197 13 6 -0.000000652 -0.000000854 -0.000000701 14 6 -0.000000744 -0.000000129 -0.000000279 15 6 -0.000000558 0.000000757 0.000000139 16 6 -0.000001255 0.000001397 0.000000225 17 6 -0.000001124 0.000001965 0.000000613 18 6 -0.000000362 0.000002003 0.000000856 19 6 0.000000465 0.000001657 0.000000917 20 6 0.000000291 0.000000598 0.000000499 21 6 -0.000000004 -0.000000161 0.000000023 22 6 -0.000000058 -0.000000164 -0.000000218 23 6 -0.000000515 -0.000000344 -0.000000379 24 6 0.000000434 -0.000000310 -0.000000092 25 6 0.000001114 -0.000000491 0.000000205 26 6 0.000000910 -0.000000583 0.000000030 27 6 0.000001583 -0.000000712 0.000000257 28 6 0.000002445 -0.000000600 0.000000656 29 6 0.000002664 -0.000000469 0.000000773 30 6 0.000001993 -0.000000410 0.000000585 31 6 0.000003134 -0.000000682 0.000000910 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001922 0.000001429 -0.000000043 35 1 -0.000000220 0.000002676 0.000001233 36 1 0.000000707 -0.000000228 0.000000170 37 1 -0.000000841 -0.000000394 -0.000000561 38 1 0.000000226 -0.000000624 -0.000000231 39 1 0.000001405 -0.000000777 0.000000171 40 1 0.000003344 -0.000000437 0.000001100 41 1 0.000002148 -0.000000306 0.000000702 42 1 -0.000000001 -0.000001103 -0.000000554 43 1 -0.000000889 -0.000001383 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 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 0.000000027 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.41D-11 DEPred=-3.90D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.27202580D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06402 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 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=-5.372064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811848 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514194 4.849671 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537565 9.448277 2.270507 19 6 0 1.343657 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083641 6.438358 12.146933 27 6 0 0.721000 6.909010 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744415 9.176052 12.536863 30 6 0 1.106481 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634910 5.108477 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934285 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216639 5.374965 12.012066 39 1 0 0.571517 6.221785 14.214444 40 1 0 0.611018 10.235974 12.695435 41 1 0 1.258778 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681449 11.607926 11 C 7.236776 5.126658 4.672858 4.576509 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026947 9.400578 8.610375 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504362 10.525684 10.457119 32 H 8.269673 5.376547 5.225230 5.589633 6.057193 33 H 5.027575 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877336 8.762895 7.110750 7.027191 39 H 6.720496 12.876458 10.421465 9.388045 9.293861 40 H 7.134598 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388881 6.619449 13.694264 18 C 5.457018 4.463549 4.867877 6.859763 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697706 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792328 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011094 8.102648 7.267930 8.220965 27 C 12.702961 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213312 9.408431 10.341699 40 H 12.356166 11.481124 9.143452 8.407709 8.940531 41 H 9.922946 9.026637 6.719730 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429813 7.627417 8.222207 7.786732 6.640634 24 C 6.543792 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959506 9.998510 10.339323 9.741497 8.707825 27 C 10.184028 11.161035 11.412169 10.768731 9.792246 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494488 10.305152 10.272048 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784322 12.612903 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286108 8.491311 9.164423 8.798791 7.666214 38 H 8.995270 10.102564 10.580689 10.073332 8.995897 39 H 11.058747 12.060401 12.372107 11.771783 10.783480 40 H 9.913768 10.627003 10.454903 9.577577 8.820743 41 H 7.513685 8.311049 8.231240 7.365330 6.487564 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518352 33 H 9.578149 10.928652 11.474389 10.772802 9.401824 34 H 8.946702 10.225815 10.607212 9.789515 8.447905 35 H 11.195320 12.224245 12.143864 11.016266 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260329 9.410270 9.523972 8.513087 7.227750 43 H 7.752971 9.007004 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352893 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828268 37 H 6.580262 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314621 8.853688 11.463649 39 H 2.665394 14.558645 11.651423 11.032375 13.185334 40 H 2.667071 13.165149 11.392688 10.308441 11.142390 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425855 10.337545 8.855289 43 H 3.371978 6.051332 7.701046 9.821666 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758209331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406292990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2274 2160. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001107 -0.000000245 -0.000000527 2 9 -0.000001804 0.000002718 0.000000655 3 9 0.000000885 -0.000000016 0.000000334 4 8 -0.000001566 0.000000053 -0.000000583 5 1 -0.000001713 0.000000653 -0.000000330 6 7 -0.000002449 -0.000000336 -0.000001182 7 7 -0.000000933 -0.000000602 -0.000000654 8 7 -0.000001272 -0.000000729 -0.000000868 9 7 0.000000654 -0.000000279 0.000000067 10 7 0.000003697 -0.000000759 0.000001065 11 6 -0.000001676 -0.000000353 -0.000000870 12 6 -0.000002164 -0.000000549 -0.000001100 13 6 -0.000000689 -0.000000895 -0.000000693 14 6 -0.000000704 0.000000016 -0.000000290 15 6 -0.000000535 0.000000654 0.000000165 16 6 -0.000001251 0.000001427 0.000000212 17 6 -0.000001139 0.000002087 0.000000590 18 6 -0.000000298 0.000002039 0.000000934 19 6 0.000000376 0.000001458 0.000000829 20 6 0.000000256 0.000000706 0.000000491 21 6 0.000000019 -0.000000167 -0.000000124 22 6 -0.000000079 -0.000000215 -0.000000086 23 6 -0.000000488 -0.000000362 -0.000000426 24 6 0.000000406 -0.000000385 0.000000012 25 6 0.000001110 -0.000000438 0.000000197 26 6 0.000000897 -0.000000595 0.000000055 27 6 0.000001548 -0.000000651 0.000000290 28 6 0.000002456 -0.000000628 0.000000649 29 6 0.000002673 -0.000000481 0.000000821 30 6 0.000002007 -0.000000415 0.000000578 31 6 0.000003130 -0.000000696 0.000000889 32 1 -0.000001650 -0.000000217 -0.000000764 33 1 -0.000002580 -0.000000647 -0.000001333 34 1 -0.000001927 0.000001424 -0.000000037 35 1 -0.000000207 0.000002654 0.000001269 36 1 0.000000691 -0.000000189 0.000000181 37 1 -0.000000847 -0.000000423 -0.000000544 38 1 0.000000212 -0.000000646 -0.000000237 39 1 0.000001394 -0.000000774 0.000000155 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002164 -0.000000297 0.000000703 42 1 0.000000013 -0.000001087 -0.000000549 43 1 -0.000000869 -0.000001378 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000013 Search for a local minimum. Step number 214 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.46D-12 DEPred=-5.37D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.58263287D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.798113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811861 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232177 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926178 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235624 17 6 0 0.554567 8.056630 2.294458 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343644 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083606 6.438356 12.146924 27 6 0 0.720962 6.909009 13.395067 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744447 9.176056 12.536868 30 6 0 1.106516 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634922 5.108484 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934270 1.583069 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216576 5.374960 12.012051 39 1 0 0.571451 6.221783 14.214427 40 1 0 0.611075 10.235980 12.695446 41 1 0 1.258840 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631541 8 N 5.303900 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626527 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300106 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026922 9.400579 8.610376 8.532673 28 C 6.743294 12.239103 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062252 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548002 10.504361 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877301 8.762899 7.110750 7.027178 39 H 6.720497 12.876424 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200167 9.014048 8.993663 41 H 4.954032 9.392007 5.925736 6.578424 6.594204 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436122 5.578500 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694250 18 C 5.457021 4.463551 4.867879 6.859756 13.674846 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344959 5.864173 7.792319 14.363483 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152470 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220957 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430301 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143443 8.407706 8.940532 41 H 9.922937 9.026630 6.719716 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786726 6.640631 24 C 6.543786 7.632533 7.996969 7.391717 6.289234 25 C 7.848477 8.849792 9.096226 8.427985 7.404183 26 C 8.959490 9.998489 10.339302 9.741482 8.707817 27 C 10.184013 11.161014 11.412147 10.768715 9.792238 28 C 10.425573 11.301434 11.383096 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612890 12.634169 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491302 9.164414 8.798785 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058728 12.060373 12.372079 11.771764 10.783470 40 H 9.913773 10.627008 10.454906 9.577577 8.820742 41 H 7.513695 8.311061 8.231250 7.365335 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225800 10.607204 9.789516 8.447907 35 H 11.195293 12.224218 12.143847 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513081 7.227743 43 H 7.752990 9.007022 9.373237 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572830 0.000000 35 H 13.352875 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444498 9.314639 8.853666 11.463615 39 H 2.665394 14.558653 11.651437 11.032355 13.185300 40 H 2.667071 13.165141 11.392684 10.308446 11.142394 41 H 4.583000 10.754395 8.960128 7.903373 9.014748 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425877 10.337563 8.855276 43 H 3.371978 6.051339 7.701075 9.821691 9.108209 41 42 43 41 H 0.000000 42 H 6.495842 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758895573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406979257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1155 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2905 1779. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000256 -0.000000578 2 9 -0.000001801 0.000002736 0.000000680 3 9 0.000000869 -0.000000013 0.000000337 4 8 -0.000001571 0.000000080 -0.000000579 5 1 -0.000001708 0.000000666 -0.000000346 6 7 -0.000002463 -0.000000381 -0.000001120 7 7 -0.000000935 -0.000000545 -0.000000657 8 7 -0.000001258 -0.000000700 -0.000000844 9 7 0.000000636 -0.000000284 0.000000132 10 7 0.000003693 -0.000000760 0.000001074 11 6 -0.000001674 -0.000000367 -0.000000824 12 6 -0.000002173 -0.000000595 -0.000001185 13 6 -0.000000655 -0.000000871 -0.000000730 14 6 -0.000000700 -0.000000094 -0.000000303 15 6 -0.000000585 0.000000764 0.000000114 16 6 -0.000001280 0.000001398 0.000000210 17 6 -0.000001115 0.000002046 0.000000602 18 6 -0.000000288 0.000002091 0.000000936 19 6 0.000000405 0.000001344 0.000000866 20 6 0.000000263 0.000000740 0.000000466 21 6 0.000000012 -0.000000155 -0.000000048 22 6 -0.000000076 -0.000000193 -0.000000161 23 6 -0.000000524 -0.000000358 -0.000000345 24 6 0.000000425 -0.000000368 -0.000000046 25 6 0.000001111 -0.000000475 0.000000212 26 6 0.000000902 -0.000000587 0.000000059 27 6 0.000001577 -0.000000691 0.000000264 28 6 0.000002446 -0.000000603 0.000000655 29 6 0.000002661 -0.000000480 0.000000793 30 6 0.000001990 -0.000000393 0.000000592 31 6 0.000003136 -0.000000687 0.000000896 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001345 34 1 -0.000001917 0.000001421 -0.000000039 35 1 -0.000000203 0.000002658 0.000001257 36 1 0.000000703 -0.000000188 0.000000177 37 1 -0.000000846 -0.000000417 -0.000000545 38 1 0.000000226 -0.000000638 -0.000000236 39 1 0.000001403 -0.000000774 0.000000165 40 1 0.000003348 -0.000000439 0.000001100 41 1 0.000002154 -0.000000302 0.000000695 42 1 -0.000000001 -0.000001091 -0.000000548 43 1 -0.000000887 -0.000001385 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000011 Search for a local minimum. Step number 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= 3.59D-11 DEPred=-2.80D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.83855547D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.421755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427614 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294450 18 6 0 0.537564 9.448276 2.270508 19 6 0 1.343656 10.155484 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083638 6.438358 12.146933 27 6 0 0.720997 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744417 9.176052 12.536863 30 6 0 1.106483 8.695392 11.293632 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148505 9.934284 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216635 5.374965 12.012065 39 1 0 0.571513 6.221785 14.214443 40 1 0 0.611021 10.235974 12.695435 41 1 0 1.258782 9.376373 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026945 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548015 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877334 8.762895 7.110750 7.027190 39 H 6.720497 12.876455 10.421465 9.388045 9.293860 40 H 7.134599 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859762 13.674859 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123191 35 H 6.247845 5.344957 5.864171 7.792327 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507777 9.416232 4.059949 5.615693 39 H 13.391993 12.562753 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102649 7.267930 8.220964 27 C 12.702961 11.331433 9.338060 8.525687 9.415432 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852463 8.139248 7.309608 8.353234 39 H 13.576363 12.119836 10.213313 9.408431 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026637 6.719729 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404187 26 C 8.959504 9.998508 10.339321 9.741495 8.707824 27 C 10.184027 11.161034 11.412167 10.768729 9.792246 28 C 10.425581 11.301444 11.383109 10.643800 9.750550 29 C 9.494488 10.305152 10.272047 9.460538 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612901 12.634182 11.874109 11.033893 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995269 10.102561 10.580687 10.073330 8.995896 39 H 11.058746 12.060398 12.372105 11.771782 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513686 8.311049 8.231240 7.365330 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928653 11.474390 10.772802 9.401825 34 H 8.946700 10.225813 10.607211 9.789515 8.447905 35 H 11.195317 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410271 9.523973 8.513086 7.227750 43 H 7.752973 9.007006 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098559 38 H 4.566918 12.444489 9.314623 8.853686 11.463646 39 H 2.665394 14.558646 11.651424 11.032374 13.185331 40 H 2.667071 13.165149 11.392688 10.308441 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425857 10.337547 8.855288 43 H 3.371978 6.051333 7.701048 9.821668 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758175925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406259589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2002 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000238 -0.000000532 2 9 -0.000001808 0.000002717 0.000000656 3 9 0.000000895 -0.000000010 0.000000347 4 8 -0.000001566 0.000000066 -0.000000583 5 1 -0.000001710 0.000000657 -0.000000333 6 7 -0.000002449 -0.000000341 -0.000001175 7 7 -0.000000934 -0.000000590 -0.000000656 8 7 -0.000001268 -0.000000723 -0.000000870 9 7 0.000000647 -0.000000281 0.000000087 10 7 0.000003695 -0.000000758 0.000001068 11 6 -0.000001676 -0.000000357 -0.000000860 12 6 -0.000002168 -0.000000557 -0.000001110 13 6 -0.000000687 -0.000000890 -0.000000694 14 6 -0.000000711 -0.000000015 -0.000000307 15 6 -0.000000535 0.000000672 0.000000169 16 6 -0.000001254 0.000001414 0.000000207 17 6 -0.000001132 0.000002083 0.000000594 18 6 -0.000000293 0.000002057 0.000000938 19 6 0.000000388 0.000001426 0.000000843 20 6 0.000000236 0.000000714 0.000000466 21 6 0.000000018 -0.000000163 -0.000000101 22 6 -0.000000076 -0.000000218 -0.000000104 23 6 -0.000000490 -0.000000364 -0.000000417 24 6 0.000000411 -0.000000377 0.000000001 25 6 0.000001109 -0.000000442 0.000000200 26 6 0.000000899 -0.000000596 0.000000049 27 6 0.000001552 -0.000000659 0.000000288 28 6 0.000002455 -0.000000627 0.000000649 29 6 0.000002672 -0.000000477 0.000000816 30 6 0.000002007 -0.000000416 0.000000575 31 6 0.000003130 -0.000000693 0.000000893 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001336 34 1 -0.000001926 0.000001425 -0.000000035 35 1 -0.000000211 0.000002654 0.000001263 36 1 0.000000693 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000420 -0.000000546 38 1 0.000000214 -0.000000643 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000436 0.000001101 41 1 0.000002162 -0.000000298 0.000000703 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000871 -0.000001380 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.55D-11 DEPred=-2.42D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.99312213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10107 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.670595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926178 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235624 17 6 0 0.554568 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083612 6.438356 12.146925 27 6 0 0.720968 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593653 29 6 0 0.744442 9.176055 12.536867 30 6 0 1.106510 8.695394 11.293637 31 6 0 0.174142 8.771630 14.881318 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634920 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148521 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216586 5.374961 12.012053 39 1 0 0.571461 6.221783 14.214429 40 1 0 0.611066 10.235979 12.695444 41 1 0 1.258830 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626529 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850621 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532674 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457116 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369988 10.877306 8.762899 7.110750 7.027180 39 H 6.720497 12.876429 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527074 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440282 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363485 36 H 6.181467 4.673313 4.143845 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132015 10.507788 9.416244 4.059951 5.615693 39 H 13.392001 12.562762 11.560992 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746120 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430300 9.852474 8.139263 7.309611 8.353226 39 H 13.576370 12.119845 10.213325 9.408433 10.341690 40 H 12.356160 11.481119 9.143445 8.407707 8.940532 41 H 9.922938 9.026631 6.719718 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487699 4.281428 23 C 6.429808 7.627410 8.222200 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848478 8.849793 9.096227 8.427986 7.404184 26 C 8.959493 9.998492 10.339305 9.741484 8.707818 27 C 10.184015 11.161017 11.412150 10.768717 9.792239 28 C 10.425575 11.301435 11.383098 10.643792 9.750546 29 C 9.494488 10.305151 10.272044 9.460536 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612891 12.634171 11.874100 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995252 10.102539 10.580665 10.073316 8.995889 39 H 11.058731 12.060377 12.372083 11.771767 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171223 8.915225 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946688 10.225802 10.607206 9.789515 8.447906 35 H 11.195297 12.224222 12.143849 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752988 9.007020 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008714 3.572829 0.000000 35 H 13.352877 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098551 38 H 4.566917 12.444497 9.314636 8.853669 11.463620 39 H 2.665394 14.558652 11.651435 11.032358 13.185305 40 H 2.667071 13.165142 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903371 9.014746 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425874 10.337561 8.855278 43 H 3.371978 6.051338 7.701071 9.821687 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758771749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406855430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2687 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000251 -0.000000572 2 9 -0.000001806 0.000002729 0.000000671 3 9 0.000000875 -0.000000011 0.000000339 4 8 -0.000001573 0.000000082 -0.000000578 5 1 -0.000001707 0.000000663 -0.000000344 6 7 -0.000002462 -0.000000373 -0.000001129 7 7 -0.000000935 -0.000000552 -0.000000656 8 7 -0.000001259 -0.000000701 -0.000000845 9 7 0.000000637 -0.000000283 0.000000131 10 7 0.000003692 -0.000000758 0.000001075 11 6 -0.000001674 -0.000000369 -0.000000830 12 6 -0.000002171 -0.000000589 -0.000001175 13 6 -0.000000658 -0.000000872 -0.000000723 14 6 -0.000000702 -0.000000087 -0.000000308 15 6 -0.000000579 0.000000759 0.000000122 16 6 -0.000001272 0.000001397 0.000000215 17 6 -0.000001115 0.000002049 0.000000604 18 6 -0.000000289 0.000002096 0.000000936 19 6 0.000000409 0.000001351 0.000000869 20 6 0.000000250 0.000000733 0.000000459 21 6 0.000000013 -0.000000153 -0.000000053 22 6 -0.000000075 -0.000000202 -0.000000158 23 6 -0.000000520 -0.000000360 -0.000000355 24 6 0.000000423 -0.000000367 -0.000000041 25 6 0.000001111 -0.000000470 0.000000211 26 6 0.000000901 -0.000000588 0.000000060 27 6 0.000001573 -0.000000682 0.000000269 28 6 0.000002446 -0.000000605 0.000000656 29 6 0.000002662 -0.000000483 0.000000800 30 6 0.000001992 -0.000000395 0.000000591 31 6 0.000003139 -0.000000691 0.000000885 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000641 -0.000001343 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000206 0.000002657 0.000001257 36 1 0.000000702 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000163 40 1 0.000003349 -0.000000439 0.000001100 41 1 0.000002155 -0.000000301 0.000000697 42 1 0.000000001 -0.000001092 -0.000000549 43 1 -0.000000885 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-1.67D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.49039819D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.279344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364219 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018057 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083635 6.438358 12.146932 27 6 0 0.720994 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744420 9.176053 12.536863 30 6 0 1.106487 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258516 6.267437 3.203575 35 1 0 -0.148507 9.934282 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216629 5.374964 12.012063 39 1 0 0.571506 6.221785 14.214441 40 1 0 0.611027 10.235975 12.695436 41 1 0 1.258788 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607925 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203085 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877330 8.762896 7.110750 7.027189 39 H 6.720497 12.876452 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925740 6.578423 6.594196 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587317 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560983 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789345 7.190226 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430292 9.852464 8.139250 7.309609 8.353233 39 H 13.576364 12.119837 10.213314 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959503 9.998506 10.339319 9.741494 8.707824 27 C 10.184025 11.161031 11.412165 10.768727 9.792245 28 C 10.425580 11.301443 11.383107 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728090 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798790 7.666213 38 H 8.995267 10.102559 10.580684 10.073328 8.995895 39 H 11.058744 12.060396 12.372102 11.771780 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607210 9.789515 8.447905 35 H 11.195315 12.224240 12.143860 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007008 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463643 39 H 2.665394 14.558646 11.651426 11.032372 13.185328 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425859 10.337549 8.855287 43 H 3.371978 6.051334 7.701051 9.821671 9.108218 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758242656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406326323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000239 -0.000000538 2 9 -0.000001807 0.000002719 0.000000659 3 9 0.000000896 -0.000000007 0.000000350 4 8 -0.000001567 0.000000070 -0.000000583 5 1 -0.000001709 0.000000658 -0.000000335 6 7 -0.000002451 -0.000000346 -0.000001167 7 7 -0.000000934 -0.000000584 -0.000000655 8 7 -0.000001267 -0.000000720 -0.000000869 9 7 0.000000646 -0.000000281 0.000000092 10 7 0.000003695 -0.000000758 0.000001068 11 6 -0.000001675 -0.000000358 -0.000000855 12 6 -0.000002168 -0.000000563 -0.000001119 13 6 -0.000000684 -0.000000887 -0.000000698 14 6 -0.000000710 -0.000000027 -0.000000308 15 6 -0.000000541 0.000000681 0.000000163 16 6 -0.000001257 0.000001412 0.000000208 17 6 -0.000001128 0.000002078 0.000000597 18 6 -0.000000293 0.000002063 0.000000937 19 6 0.000000389 0.000001415 0.000000846 20 6 0.000000235 0.000000715 0.000000461 21 6 0.000000017 -0.000000162 -0.000000092 22 6 -0.000000075 -0.000000215 -0.000000113 23 6 -0.000000494 -0.000000365 -0.000000408 24 6 0.000000413 -0.000000375 -0.000000007 25 6 0.000001109 -0.000000447 0.000000202 26 6 0.000000900 -0.000000595 0.000000050 27 6 0.000001555 -0.000000665 0.000000285 28 6 0.000002454 -0.000000624 0.000000650 29 6 0.000002671 -0.000000476 0.000000812 30 6 0.000002005 -0.000000413 0.000000576 31 6 0.000003130 -0.000000691 0.000000897 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002577 -0.000000645 -0.000001337 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000210 0.000002653 0.000001263 36 1 0.000000694 -0.000000188 0.000000181 37 1 -0.000000846 -0.000000419 -0.000000546 38 1 0.000000215 -0.000000642 -0.000000237 39 1 0.000001396 -0.000000775 0.000000158 40 1 0.000003355 -0.000000436 0.000001101 41 1 0.000002161 -0.000000299 0.000000702 42 1 0.000000008 -0.000001089 -0.000000549 43 1 -0.000000873 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 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= -3.50D-11 DEPred=-1.28D-12 R= 2.74D+01 Trust test= 2.74D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.14089844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05473 -0.00000 0.00000 -0.00002 -0.00002 0.05472 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07647 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.718772D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233538 5.343869 7.762155 2 9 0 -0.194143 7.364210 1.411650 3 9 0 2.990888 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811858 5.708086 5.018060 6 7 0 4.878221 6.224143 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045460 2.830640 13 6 0 4.437068 7.514198 4.849669 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056633 2.294456 18 6 0 0.537554 9.448269 2.270514 19 6 0 1.343647 10.155479 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586655 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083615 6.438357 12.146926 27 6 0 0.720971 6.909010 13.395070 28 6 0 0.549530 8.281512 13.593654 29 6 0 0.744439 9.176055 12.536867 30 6 0 1.106507 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052637 8.090696 0.489250 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267433 3.203580 35 1 0 -0.148519 9.934274 1.583066 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646896 4.628550 9.985836 38 1 0 1.216592 5.374962 12.012054 39 1 0 0.571467 6.221783 14.214431 40 1 0 0.611061 10.235979 12.695443 41 1 0 1.258825 9.376376 10.469784 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823577 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626531 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288735 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330384 1.348839 4.079573 4.160379 3.809786 18 C 7.062619 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556805 6.030003 4.879617 4.868851 25 C 3.983334 9.784022 7.036721 6.335832 6.300106 26 C 4.663308 10.850623 8.384963 7.272604 7.203081 27 C 6.038812 12.026928 9.400579 8.610376 8.532675 28 C 6.743294 12.239106 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548005 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225227 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186399 7.624837 5.178450 5.086394 38 H 4.369987 10.877309 8.762898 7.110750 7.027181 39 H 6.720497 12.876432 10.421467 9.388045 9.293853 40 H 7.134599 11.671306 8.200169 9.014048 8.993661 41 H 4.954032 9.392003 5.925738 6.578424 6.594202 42 H 4.883997 6.213771 2.329985 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095262 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715571 3.436122 5.578502 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694253 18 C 5.457020 4.463551 4.867878 6.859758 13.674849 19 C 5.527073 4.017107 4.465790 6.152009 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454949 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354486 2.431122 5.370319 26 C 11.273094 10.440824 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704388 4.843996 3.498975 28 C 12.977271 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088129 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603590 14.047426 34 H 3.986498 4.119184 3.586318 5.784570 13.123186 35 H 6.247848 5.344959 5.864173 7.792321 14.363487 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416243 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604959 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746121 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748754 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875190 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431428 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824304 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011101 8.102657 7.267931 8.220958 27 C 12.702965 11.331440 9.338067 8.525687 9.415427 28 C 12.949201 11.759848 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972131 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628024 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852473 8.139261 7.309610 8.353227 39 H 13.576369 12.119844 10.213323 9.408433 10.341691 40 H 12.356161 11.481120 9.143446 8.407707 8.940531 41 H 9.922939 9.026632 6.719720 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429809 7.627411 8.222200 7.786727 6.640632 24 C 6.543788 7.632535 7.996971 7.391719 6.289235 25 C 7.848479 8.849794 9.096228 8.427987 7.404184 26 C 8.959494 9.998494 10.339307 9.741485 8.707819 27 C 10.184016 11.161019 11.412152 10.768719 9.792240 28 C 10.425575 11.301436 11.383099 10.643793 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784315 12.612892 12.634172 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164416 8.798786 7.666212 38 H 8.995254 10.102542 10.580668 10.073317 8.995890 39 H 11.058732 12.060380 12.372086 11.771769 10.783473 40 H 9.913771 10.627007 10.454905 9.577577 8.820742 41 H 7.513692 8.311058 8.231247 7.365334 6.487565 42 H 4.061011 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951014 35 H 6.010249 7.079622 9.171224 8.915226 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933655 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869765 7.065000 43 H 2.813103 3.526460 5.232350 5.432887 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425167 13.664549 13.857842 12.840703 11.518349 33 H 9.578158 10.928660 11.474394 10.772802 9.401824 34 H 8.946690 10.225803 10.607206 9.789515 8.447906 35 H 11.195299 12.224224 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305993 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260339 9.410280 9.523975 8.513082 7.227745 43 H 7.752986 9.007018 9.373236 8.572309 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352879 5.625587 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828267 37 H 6.580263 10.666333 7.292049 6.988260 10.098552 38 H 4.566917 12.444496 9.314635 8.853671 11.463623 39 H 2.665394 14.558651 11.651434 11.032360 13.185308 40 H 2.667071 13.165143 11.392685 10.308445 11.142392 41 H 4.583000 10.754397 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425872 10.337559 8.855279 43 H 3.371978 6.051338 7.701068 9.821685 9.108212 41 42 43 41 H 0.000000 42 H 6.495846 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758708258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406791937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000018 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2811 1275. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001097 -0.000000252 -0.000000522 2 9 -0.000001812 0.000002720 0.000000656 3 9 0.000000858 -0.000000013 0.000000330 4 8 -0.000001589 0.000000073 -0.000000581 5 1 -0.000001689 0.000000667 -0.000000344 6 7 -0.000002461 -0.000000369 -0.000001123 7 7 -0.000000930 -0.000000543 -0.000000667 8 7 -0.000001262 -0.000000710 -0.000000839 9 7 0.000000636 -0.000000363 0.000000152 10 7 0.000003697 -0.000000764 0.000001060 11 6 -0.000001674 -0.000000373 -0.000000833 12 6 -0.000002171 -0.000000597 -0.000001183 13 6 -0.000000657 -0.000000864 -0.000000705 14 6 -0.000000732 -0.000000083 -0.000000266 15 6 -0.000000552 0.000000720 0.000000143 16 6 -0.000001260 0.000001410 0.000000217 17 6 -0.000001138 0.000001980 0.000000601 18 6 -0.000000361 0.000001968 0.000000859 19 6 0.000000438 0.000001688 0.000000889 20 6 0.000000324 0.000000604 0.000000536 21 6 -0.000000003 -0.000000169 -0.000000008 22 6 -0.000000064 -0.000000154 -0.000000180 23 6 -0.000000511 -0.000000333 -0.000000390 24 6 0.000000429 -0.000000322 -0.000000079 25 6 0.000001115 -0.000000485 0.000000203 26 6 0.000000913 -0.000000572 0.000000018 27 6 0.000001584 -0.000000739 0.000000255 28 6 0.000002457 -0.000000617 0.000000621 29 6 0.000002669 -0.000000448 0.000000752 30 6 0.000001996 -0.000000429 0.000000580 31 6 0.000003109 -0.000000654 0.000000984 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002573 -0.000000637 -0.000001343 34 1 -0.000001921 0.000001426 -0.000000041 35 1 -0.000000214 0.000002676 0.000001242 36 1 0.000000703 -0.000000220 0.000000171 37 1 -0.000000840 -0.000000396 -0.000000562 38 1 0.000000224 -0.000000626 -0.000000228 39 1 0.000001402 -0.000000774 0.000000177 40 1 0.000003343 -0.000000433 0.000001108 41 1 0.000002149 -0.000000303 0.000000706 42 1 0.000000002 -0.000001097 -0.000000553 43 1 -0.000000885 -0.000001380 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.48833790D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 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0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 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-3.10147 0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00003 0.00003 -3.08791 D80 0.05472 0.00000 0.00000 0.00003 0.00003 0.05475 D81 0.06404 0.00000 0.00000 0.00004 0.00004 0.06408 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07645 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00774 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.828054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233524 5.343869 7.762153 2 9 0 -0.194132 7.364226 1.411635 3 9 0 2.990892 10.101070 4.849366 4 8 0 2.755025 5.899292 5.089551 5 1 0 1.811843 5.708091 5.018055 6 7 0 4.878220 6.224134 1.533841 7 7 0 4.822158 8.232165 2.564846 8 7 0 4.703247 7.230533 3.464214 9 7 0 1.900213 7.716739 8.766760 10 7 0 -0.130803 9.169707 15.926186 11 6 0 4.928111 7.576306 1.427617 12 6 0 4.727038 6.045452 2.830645 13 6 0 4.437062 7.514191 4.849673 14 6 0 2.941333 7.292353 5.172518 15 6 0 2.057297 8.057105 4.145937 16 6 0 1.276687 7.346072 3.235615 17 6 0 0.554578 8.056645 2.294445 18 6 0 0.537570 9.448281 2.270503 19 6 0 1.343661 10.155488 3.146258 20 6 0 2.095173 9.442867 4.036695 21 6 0 2.586647 7.821013 6.499979 22 6 0 2.230693 7.104949 7.620885 23 6 0 1.795472 5.502638 9.373624 24 6 0 1.660184 6.848035 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083654 6.438359 12.146937 27 6 0 0.721015 6.909011 13.395082 28 6 0 0.549535 8.281510 13.593657 29 6 0 0.744403 9.176050 12.536861 30 6 0 1.106468 8.695390 11.293629 31 6 0 0.174153 8.771627 14.881324 32 1 0 5.052650 8.090685 0.489256 33 1 0 4.634905 5.108474 3.351434 34 1 0 1.258515 6.267442 3.203571 35 1 0 -0.148496 9.934290 1.583051 36 1 0 2.594654 8.895070 6.619307 37 1 0 1.646883 4.628552 9.985834 38 1 0 1.216663 5.374967 12.012071 39 1 0 0.571543 6.221786 14.214451 40 1 0 0.610996 10.235971 12.695431 41 1 0 1.258754 9.376370 10.469769 42 1 0 4.715251 8.544900 5.033082 43 1 0 5.022903 6.850456 5.482034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092562 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779074 4.936662 4.215241 0.000000 5 H 2.800097 4.446683 4.551579 0.965018 0.000000 6 N 6.823573 5.200336 5.439242 4.154101 4.669980 7 N 6.485004 5.219806 3.473524 4.011169 4.631542 8 N 5.303896 5.311805 3.618120 2.865221 3.618351 9 N 2.598239 7.655614 4.713872 4.189950 4.253854 10 N 9.320864 14.626550 11.545924 11.681449 11.607927 11 C 7.236775 5.126657 4.672860 4.576509 5.108091 12 C 5.570421 5.288731 4.851544 3.002142 3.660182 13 C 4.248342 5.769797 2.963672 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524347 3.609076 2.354613 2.456295 2.517678 16 C 5.041219 2.343191 3.623907 2.777721 2.479206 17 C 6.330390 1.348839 4.079573 4.160379 3.809786 18 C 7.062625 2.369879 3.618764 5.045737 4.812674 19 C 6.726813 3.628342 2.370001 4.887078 4.847902 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816583 2.843695 2.389700 2.694598 22 C 1.766739 6.670966 4.151622 2.852399 2.983516 23 C 1.677479 8.415302 6.560755 4.408101 4.360443 24 C 2.557224 8.556817 6.030001 4.879616 4.868854 25 C 3.983333 9.784036 7.036720 6.335832 6.300109 26 C 4.663308 10.850653 8.384960 7.272603 7.203090 27 C 6.038811 12.026958 9.400577 8.610375 8.532684 28 C 6.743293 12.239123 9.259247 9.102690 9.041950 29 C 6.300867 11.310801 8.062255 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001891 6.986010 31 C 8.165362 13.548024 10.504362 10.525684 10.457120 32 H 8.269673 5.376546 5.225232 5.589633 6.057194 33 H 5.027572 5.671934 5.465583 2.679626 3.332693 34 H 4.752294 2.554243 4.517353 2.435569 1.977725 35 H 8.057747 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186411 7.624836 5.178450 5.086398 38 H 4.369987 10.877351 8.762893 7.110749 7.027196 39 H 6.720496 12.876472 10.421463 9.388044 9.293865 40 H 7.134598 11.671298 8.200173 9.014047 8.993655 41 H 4.954032 9.391986 5.925742 6.578422 6.594192 42 H 4.883993 6.213768 2.329986 3.293162 4.059247 43 H 3.905045 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963135 6.875112 6.017507 0.000000 10 N 15.521157 14.280624 13.506635 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783922 14.312679 13 C 3.585194 2.425741 1.439032 4.671210 12.095258 14 C 4.258238 3.349732 2.454886 3.765981 11.340364 15 C 4.259159 3.189820 2.854648 4.636004 12.033284 16 C 4.138335 3.715570 3.436120 5.578508 12.897955 17 C 4.757152 4.279738 4.388881 6.619451 13.694269 18 C 5.457017 4.463549 4.867876 6.859766 13.674867 19 C 5.527074 4.017107 4.465790 6.152015 12.902417 20 C 4.936585 3.326948 3.467593 5.038953 12.099157 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696069 5.792222 4.838100 1.340349 8.877945 23 C 8.454944 7.935402 6.808957 2.298151 7.752032 24 C 8.845130 7.970454 6.993352 1.333174 6.837657 25 C 10.265073 9.271308 8.354482 2.431122 5.370319 26 C 11.273084 10.440815 9.440268 3.704945 4.818495 27 C 12.587313 11.656077 10.704377 4.843995 3.498975 28 C 12.977268 11.827613 10.998341 5.044029 2.586976 29 C 12.118940 10.814809 10.088132 4.204657 3.500507 30 C 10.751125 9.498030 8.739701 2.823624 4.818340 31 C 14.379613 13.175379 12.378937 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603586 14.047419 34 H 3.986494 4.119182 3.586315 5.784576 13.123196 35 H 6.247844 5.344955 5.864170 7.792331 14.363510 36 H 6.181468 4.673315 4.143847 2.546030 9.701626 37 H 9.188232 8.839653 7.657885 3.329748 7.685703 38 H 11.131999 10.507771 9.416223 4.059949 5.615693 39 H 13.391988 12.562748 11.560975 5.803238 3.480454 40 H 12.604965 11.152483 10.535395 4.841804 3.482092 41 H 10.143370 8.746134 8.096108 2.462942 5.634364 42 H 4.202048 2.490265 2.046718 4.748751 11.938775 43 H 4.000180 3.234101 2.078037 4.614224 11.875181 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540330 1.555710 0.000000 16 C 4.081025 3.709520 3.552663 2.554511 1.394133 17 C 4.484407 4.662814 4.679436 3.816287 2.384573 18 C 4.846813 5.426293 5.059531 4.341405 2.786072 19 C 4.738585 5.332847 4.409898 3.854326 2.431429 20 C 4.279821 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504604 3.565832 2.556292 3.607205 23 C 8.789342 7.190222 5.611637 4.708011 5.824307 24 C 8.969818 7.610220 5.670952 4.773293 5.745916 25 C 10.326077 9.035670 6.991293 6.140951 7.020064 26 C 11.444587 10.011089 8.102643 7.267929 8.220968 27 C 12.702958 11.331428 9.338054 8.525686 9.415436 28 C 12.949200 11.759843 9.599943 8.809922 9.569907 29 C 11.978225 10.948637 8.688519 7.912545 8.566407 30 C 10.639337 9.578768 7.349330 6.542419 7.238852 31 C 14.318908 13.167371 10.972127 10.203257 10.922697 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996213 34 H 4.281713 3.495570 3.790409 2.785511 2.174627 35 H 5.599660 6.360062 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628021 7.917808 6.518601 5.651500 6.784380 38 H 11.430285 9.852455 8.139238 7.309607 8.353238 39 H 13.576358 12.119829 10.213305 9.408430 10.341703 40 H 12.356170 11.481126 9.143456 8.407709 8.940530 41 H 9.922949 9.026640 6.719735 5.935914 6.509146 42 H 3.739366 3.331382 1.083230 2.176028 2.844237 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811635 2.398620 1.384511 0.000000 20 C 2.389183 2.707485 2.354907 1.365825 0.000000 21 C 3.549315 4.676681 4.973448 4.271093 2.989938 22 C 4.494314 5.664455 6.081484 5.487704 4.281430 23 C 6.429816 7.627420 8.222210 7.786734 6.640635 24 C 6.543795 7.632545 7.996981 7.391727 6.289239 25 C 7.848488 8.849806 9.096241 8.427996 7.404189 26 C 8.959512 9.998518 10.339331 9.741502 8.707828 27 C 10.184034 11.161044 11.412177 10.768736 9.792249 28 C 10.425585 11.301451 11.383115 10.643805 9.750553 29 C 9.494489 10.305153 10.272049 9.460540 8.610958 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784325 12.612908 12.634189 11.874115 11.033897 32 H 4.728090 4.846907 5.040025 5.007961 4.812420 33 H 4.037064 5.143735 6.065517 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889401 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947886 4.854822 4.842492 3.900731 2.686903 37 H 7.286111 8.491314 9.164426 8.798793 7.666215 38 H 8.995279 10.102575 10.580700 10.073339 8.995900 39 H 11.058755 12.060411 12.372118 11.771791 10.783484 40 H 9.913767 10.627001 10.454901 9.577577 8.820743 41 H 7.513682 8.311045 8.231235 7.365327 6.487562 42 H 4.061010 5.004970 5.089298 4.185895 2.943457 43 H 4.396154 5.619746 6.097609 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792844 3.598274 2.551356 1.467598 0.000000 26 C 6.004902 4.716480 3.012229 2.499920 1.397112 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204149 4.250720 2.783344 29 C 6.455535 5.537629 4.960320 3.745616 2.413877 30 C 5.092597 4.157215 3.788774 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502514 7.732738 9.810157 9.939751 11.272959 33 H 4.633203 5.290970 6.669671 7.266761 8.715774 34 H 3.878637 4.599914 6.240417 6.583543 7.951022 35 H 6.010252 7.079629 9.171236 8.915239 9.955953 36 H 1.080695 2.083305 4.442246 3.854803 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184105 4.827382 2.704205 2.736321 2.159465 39 H 8.132111 6.856228 5.044678 4.638559 3.393253 40 H 6.936775 6.178813 5.902697 4.610800 3.394531 41 H 4.465610 3.770963 4.061453 2.659496 2.142549 42 H 2.684540 3.865645 6.051509 5.869760 7.064996 43 H 2.813101 3.526456 5.232341 5.432879 6.754614 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425161 13.664543 13.857842 12.840708 11.518354 33 H 9.578144 10.928647 11.474387 10.772802 9.401824 34 H 8.946708 10.225821 10.607216 9.789516 8.447905 35 H 11.195330 12.224256 12.143871 11.016267 9.869404 36 H 6.234841 7.305209 7.293869 6.206434 4.909568 37 H 2.874542 4.204842 5.250206 5.291687 4.305990 38 H 1.080131 2.124071 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260323 9.410265 9.523970 8.513089 7.227753 43 H 7.752963 9.006997 9.373226 8.572312 7.246853 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894005 4.154534 0.000000 34 H 11.992360 5.008710 3.572825 0.000000 35 H 13.352901 5.625583 7.021154 4.248711 0.000000 36 H 8.610168 6.653292 5.401845 4.511868 5.828269 37 H 6.580261 10.666330 7.292041 6.988268 10.098565 38 H 4.566918 12.444484 9.314614 8.853697 11.463662 39 H 2.665394 14.558642 11.651417 11.032384 13.185348 40 H 2.667071 13.165153 11.392689 10.308439 11.142389 41 H 4.583000 10.754407 8.960136 7.903359 9.014732 42 H 10.847159 4.578919 3.826672 4.525809 6.122839 43 H 10.749322 5.144597 2.779299 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585734 2.201786 0.000000 39 H 8.302146 4.644992 2.446172 0.000000 40 H 6.530865 6.313330 4.946026 4.292162 0.000000 41 H 4.103942 4.788175 4.288554 4.944320 2.472261 42 H 2.671266 7.020144 8.425846 10.337538 8.855294 43 H 3.371978 6.051329 7.701034 9.821656 9.108223 41 42 43 41 H 0.000000 42 H 6.495867 0.000000 43 H 6.739923 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355843 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0757780838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0405864498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2341. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2138 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2699 1703. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000253 -0.000000576 2 9 -0.000001792 0.000002732 0.000000678 3 9 0.000000897 -0.000000015 0.000000340 4 8 -0.000001545 0.000000057 -0.000000583 5 1 -0.000001735 0.000000651 -0.000000330 6 7 -0.000002449 -0.000000341 -0.000001186 7 7 -0.000000937 -0.000000607 -0.000000643 8 7 -0.000001267 -0.000000721 -0.000000872 9 7 0.000000654 -0.000000206 0.000000051 10 7 0.000003697 -0.000000759 0.000001064 11 6 -0.000001677 -0.000000349 -0.000000866 12 6 -0.000002168 -0.000000542 -0.000001095 13 6 -0.000000691 -0.000000905 -0.000000717 14 6 -0.000000669 0.000000016 -0.000000335 15 6 -0.000000559 0.000000683 0.000000148 16 6 -0.000001272 0.000001414 0.000000199 17 6 -0.000001120 0.000002161 0.000000588 18 6 -0.000000222 0.000002154 0.000001014 19 6 0.000000336 0.000001118 0.000000799 20 6 0.000000193 0.000000846 0.000000423 21 6 0.000000034 -0.000000154 -0.000000170 22 6 -0.000000092 -0.000000254 -0.000000054 23 6 -0.000000497 -0.000000381 -0.000000387 24 6 0.000000402 -0.000000431 0.000000046 25 6 0.000001106 -0.000000425 0.000000208 26 6 0.000000890 -0.000000602 0.000000081 27 6 0.000001543 -0.000000629 0.000000298 28 6 0.000002454 -0.000000629 0.000000654 29 6 0.000002669 -0.000000493 0.000000843 30 6 0.000002005 -0.000000397 0.000000583 31 6 0.000003138 -0.000000705 0.000000861 32 1 -0.000001651 -0.000000217 -0.000000764 33 1 -0.000002577 -0.000000651 -0.000001334 34 1 -0.000001923 0.000001419 -0.000000033 35 1 -0.000000197 0.000002634 0.000001286 36 1 0.000000689 -0.000000153 0.000000187 37 1 -0.000000851 -0.000000443 -0.000000529 38 1 0.000000213 -0.000000656 -0.000000243 39 1 0.000001393 -0.000000772 0.000000149 40 1 0.000003361 -0.000000439 0.000001100 41 1 0.000002168 -0.000000294 0.000000696 42 1 0.000000011 -0.000001078 -0.000000544 43 1 -0.000000868 -0.000001381 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000027 Search for a local minimum. Step number 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 5.82D-11 DEPred=-3.83D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-9.09166759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. 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 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44095 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00001 -0.00001 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00001 -0.00001 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08791 -0.00000 0.00000 -0.00004 -0.00004 -3.08795 D80 0.05475 -0.00000 0.00000 -0.00004 -0.00004 0.05471 D81 0.06408 -0.00000 0.00000 -0.00004 -0.00004 0.06404 D82 -3.07645 -0.00000 0.00000 -0.00004 -0.00004 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00774 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-5.266626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364207 1.411653 3 9 0 2.990887 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811861 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926177 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727046 6.045462 2.830638 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056631 2.294459 18 6 0 0.537551 9.448266 2.270517 19 6 0 1.343644 10.155477 3.146266 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083607 6.438356 12.146924 27 6 0 0.720963 6.909010 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744445 9.176056 12.536868 30 6 0 1.106514 8.695395 11.293637 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634921 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934271 1.583070 36 1 0 2.594661 8.895069 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216579 5.374961 12.012051 39 1 0 0.571453 6.221783 14.214427 40 1 0 0.611072 10.235980 12.695445 41 1 0 1.258837 9.376377 10.469786 42 1 0 4.715254 8.544909 5.033076 43 1 0 5.022916 6.850466 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823579 5.200343 5.439237 4.154102 4.669981 7 N 6.485008 5.219811 3.473518 4.011169 4.631542 8 N 5.303901 5.311809 3.618116 2.865222 3.618352 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626526 11.545923 11.681450 11.607923 11 C 7.236779 5.126663 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851540 3.002143 3.660184 13 C 4.248348 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479206 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556802 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300105 26 C 4.663309 10.850617 8.384963 7.272604 7.203079 27 C 6.038812 12.026922 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310798 8.062252 8.381061 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548001 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225225 5.589634 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624838 5.178450 5.086393 38 H 4.369988 10.877301 8.762899 7.110750 7.027178 39 H 6.720497 12.876424 10.421468 9.388045 9.293850 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671214 12.095264 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279742 4.388884 6.619442 13.694249 18 C 5.457021 4.463552 4.867879 6.859756 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454951 7.935406 6.808964 2.298151 7.752033 24 C 8.845135 7.970457 6.993357 1.333174 6.837658 25 C 10.265078 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047428 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344960 5.864174 7.792318 14.363481 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657891 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604958 11.152470 10.535385 4.841802 3.482092 41 H 10.143361 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614232 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565836 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220957 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949202 11.759850 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281718 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917816 6.518608 5.651500 6.784375 38 H 11.430301 9.852477 8.139265 7.309611 8.353224 39 H 13.576372 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143444 8.407706 8.940531 41 H 9.922937 9.026630 6.719717 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549312 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081477 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786725 6.640631 24 C 6.543786 7.632532 7.996968 7.391717 6.289234 25 C 7.848477 8.849791 9.096225 8.427984 7.404183 26 C 8.959490 9.998489 10.339302 9.741482 8.707817 27 C 10.184013 11.161014 11.412147 10.768715 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494487 10.305150 10.272043 9.460534 8.610954 30 C 8.171978 9.038688 9.072334 8.280564 7.362019 31 C 11.784312 12.612889 12.634168 11.874098 11.033888 32 H 4.728092 4.846912 5.040029 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842489 3.900729 2.686902 37 H 7.286102 8.491302 9.164413 8.798785 7.666211 38 H 8.995250 10.102535 10.580661 10.073313 8.995888 39 H 11.058728 12.060373 12.372079 11.771764 10.783470 40 H 9.913772 10.627007 10.454904 9.577576 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619748 6.097611 5.469545 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290975 6.669681 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079621 9.171221 8.915222 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065002 43 H 2.813103 3.526462 5.232353 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225800 10.607204 9.789515 8.447906 35 H 11.195293 12.224218 12.143846 11.016259 9.869400 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260342 9.410283 9.523976 8.513081 7.227743 43 H 7.752990 9.007022 9.373238 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352874 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292051 6.988258 10.098549 38 H 4.566917 12.444498 9.314639 8.853666 11.463615 39 H 2.665394 14.558653 11.651437 11.032356 13.185300 40 H 2.667071 13.165141 11.392684 10.308445 11.142392 41 H 4.583000 10.754395 8.960128 7.903372 9.014746 42 H 10.847164 4.578919 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020150 8.425876 10.337563 8.855277 43 H 3.371978 6.051340 7.701075 9.821690 9.108210 41 42 43 41 H 0.000000 42 H 6.495843 0.000000 43 H 6.739901 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758754838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406838527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000040 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2709 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2484 1704. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001077 -0.000000244 -0.000000581 2 9 -0.000001810 0.000002728 0.000000673 3 9 0.000000886 -0.000000003 0.000000355 4 8 -0.000001574 0.000000098 -0.000000578 5 1 -0.000001702 0.000000668 -0.000000348 6 7 -0.000002463 -0.000000381 -0.000001116 7 7 -0.000000936 -0.000000537 -0.000000658 8 7 -0.000001255 -0.000000693 -0.000000847 9 7 0.000000630 -0.000000285 0.000000153 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001673 -0.000000374 -0.000000817 12 6 -0.000002175 -0.000000602 -0.000001190 13 6 -0.000000654 -0.000000865 -0.000000725 14 6 -0.000000710 -0.000000128 -0.000000324 15 6 -0.000000583 0.000000784 0.000000122 16 6 -0.000001276 0.000001384 0.000000212 17 6 -0.000001106 0.000002040 0.000000611 18 6 -0.000000286 0.000002119 0.000000937 19 6 0.000000424 0.000001315 0.000000887 20 6 0.000000228 0.000000739 0.000000430 21 6 0.000000011 -0.000000148 -0.000000024 22 6 -0.000000071 -0.000000204 -0.000000184 23 6 -0.000000524 -0.000000364 -0.000000341 24 6 0.000000429 -0.000000356 -0.000000057 25 6 0.000001110 -0.000000478 0.000000215 26 6 0.000000903 -0.000000589 0.000000056 27 6 0.000001578 -0.000000689 0.000000265 28 6 0.000002443 -0.000000600 0.000000661 29 6 0.000002660 -0.000000480 0.000000795 30 6 0.000001991 -0.000000393 0.000000590 31 6 0.000003142 -0.000000691 0.000000882 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002570 -0.000000639 -0.000001346 34 1 -0.000001918 0.000001423 -0.000000040 35 1 -0.000000209 0.000002656 0.000001250 36 1 0.000000705 -0.000000192 0.000000177 37 1 -0.000000845 -0.000000414 -0.000000546 38 1 0.000000226 -0.000000635 -0.000000237 39 1 0.000001403 -0.000000775 0.000000165 40 1 0.000003348 -0.000000440 0.000001099 41 1 0.000002153 -0.000000303 0.000000696 42 1 -0.000000004 -0.000001094 -0.000000549 43 1 -0.000000888 -0.000001387 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 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 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= -9.55D-12 DEPred=-5.27D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.51270207D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 -0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.742612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878219 6.224137 1.533838 7 7 0 4.822156 8.232169 2.564844 8 7 0 4.703248 7.230535 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045455 2.830643 13 6 0 4.437064 7.514193 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537565 9.448277 2.270508 19 6 0 1.343657 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036696 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083641 6.438358 12.146933 27 6 0 0.721001 6.909011 13.395078 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744414 9.176052 12.536862 30 6 0 1.106480 8.695391 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634910 5.108476 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934285 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216641 5.374965 12.012066 39 1 0 0.571519 6.221786 14.214444 40 1 0 0.611016 10.235974 12.695434 41 1 0 1.258776 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850458 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026947 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259248 9.102690 9.041949 29 C 6.300868 11.310798 8.062254 8.381060 8.348570 30 C 4.997427 10.055712 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504363 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877337 8.762895 7.110750 7.027191 39 H 6.720497 12.876458 10.421465 9.388045 9.293861 40 H 7.134599 11.671299 8.200172 9.014047 8.993657 41 H 4.954032 9.391990 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902368 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656079 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344957 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152479 10.535393 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991296 6.140951 7.020062 26 C 11.444590 10.011094 8.102648 7.267930 8.220965 27 C 12.702961 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578768 7.349329 6.542418 7.238851 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360063 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119835 10.213312 9.408431 10.341699 40 H 12.356167 11.481124 9.143453 8.407709 8.940530 41 H 9.922946 9.026638 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391724 6.289237 25 C 7.848484 8.849801 9.096236 8.427993 7.404188 26 C 8.959506 9.998510 10.339323 9.741496 8.707825 27 C 10.184028 11.161035 11.412168 10.768730 9.792246 28 C 10.425581 11.301445 11.383109 10.643800 9.750551 29 C 9.494487 10.305151 10.272046 9.460538 8.610957 30 C 8.171977 9.038687 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995271 10.102564 10.580689 10.073332 8.995897 39 H 11.058747 12.060401 12.372107 11.771783 10.783480 40 H 9.913767 10.627001 10.454901 9.577576 8.820742 41 H 7.513684 8.311048 8.231238 7.365329 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578150 10.928652 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607212 9.789515 8.447904 35 H 11.195319 12.224245 12.143863 11.016264 9.869401 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385320 2.139522 1.079662 42 H 8.260329 9.410270 9.523972 8.513087 7.227751 43 H 7.752971 9.007005 9.373230 8.572312 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352892 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098560 38 H 4.566918 12.444488 9.314622 8.853688 11.463649 39 H 2.665394 14.558645 11.651423 11.032376 13.185334 40 H 2.667071 13.165149 11.392688 10.308440 11.142388 41 H 4.583000 10.754404 8.960134 7.903361 9.014734 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779299 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020146 8.425855 10.337545 8.855289 43 H 3.371978 6.051333 7.701045 9.821666 9.108221 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739918 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758075315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406158979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1985 721. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000233 -0.000000529 2 9 -0.000001814 0.000002710 0.000000648 3 9 0.000000902 -0.000000006 0.000000351 4 8 -0.000001569 0.000000072 -0.000000582 5 1 -0.000001707 0.000000655 -0.000000332 6 7 -0.000002449 -0.000000337 -0.000001178 7 7 -0.000000934 -0.000000594 -0.000000655 8 7 -0.000001268 -0.000000722 -0.000000871 9 7 0.000000647 -0.000000280 0.000000089 10 7 0.000003694 -0.000000756 0.000001071 11 6 -0.000001675 -0.000000360 -0.000000863 12 6 -0.000002166 -0.000000555 -0.000001107 13 6 -0.000000688 -0.000000888 -0.000000688 14 6 -0.000000713 -0.000000018 -0.000000310 15 6 -0.000000532 0.000000676 0.000000173 16 6 -0.000001247 0.000001413 0.000000215 17 6 -0.000001129 0.000002080 0.000000599 18 6 -0.000000295 0.000002068 0.000000935 19 6 0.000000395 0.000001427 0.000000851 20 6 0.000000222 0.000000706 0.000000455 21 6 0.000000018 -0.000000160 -0.000000099 22 6 -0.000000074 -0.000000225 -0.000000110 23 6 -0.000000489 -0.000000368 -0.000000421 24 6 0.000000410 -0.000000373 0.000000000 25 6 0.000001109 -0.000000441 0.000000200 26 6 0.000000898 -0.000000598 0.000000052 27 6 0.000001549 -0.000000650 0.000000290 28 6 0.000002453 -0.000000625 0.000000655 29 6 0.000002672 -0.000000482 0.000000823 30 6 0.000002008 -0.000000414 0.000000576 31 6 0.000003136 -0.000000700 0.000000876 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001335 34 1 -0.000001927 0.000001426 -0.000000037 35 1 -0.000000214 0.000002652 0.000001262 36 1 0.000000693 -0.000000193 0.000000180 37 1 -0.000000846 -0.000000420 -0.000000545 38 1 0.000000213 -0.000000643 -0.000000238 39 1 0.000001394 -0.000000775 0.000000155 40 1 0.000003357 -0.000000437 0.000001100 41 1 0.000002163 -0.000000298 0.000000703 42 1 0.000000010 -0.000001090 -0.000000550 43 1 -0.000000871 -0.000001380 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 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 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= -2.36D-11 DEPred=-2.74D-12 R= 8.62D+00 Trust test= 8.62D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.78381981D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-2.374633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233540 5.343869 7.762155 2 9 0 -0.194144 7.364208 1.411652 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755041 5.899291 5.089553 5 1 0 1.811860 5.708085 5.018061 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232176 2.564839 8 7 0 4.703250 7.230542 3.464208 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169712 15.926178 11 6 0 4.928103 7.576317 1.427610 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172518 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346062 3.235624 17 6 0 0.554568 8.056631 2.294457 18 6 0 0.537552 9.448267 2.270516 19 6 0 1.343645 10.155478 3.146265 20 6 0 2.095167 9.442861 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230704 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083610 6.438356 12.146925 27 6 0 0.720966 6.909010 13.395068 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744443 9.176056 12.536867 30 6 0 1.106512 8.695394 11.293637 31 6 0 0.174142 8.771631 14.881318 32 1 0 5.052635 8.090697 0.489249 33 1 0 4.634920 5.108483 3.351428 34 1 0 1.258519 6.267432 3.203581 35 1 0 -0.148522 9.934272 1.583068 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646898 4.628550 9.985836 38 1 0 1.216583 5.374961 12.012052 39 1 0 0.571458 6.221783 14.214428 40 1 0 0.611069 10.235980 12.695445 41 1 0 1.258834 9.376377 10.469786 42 1 0 4.715253 8.544908 5.033076 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626528 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415289 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663308 10.850619 8.384963 7.272604 7.203079 27 C 6.038812 12.026924 9.400579 8.610376 8.532674 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310798 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548003 10.504362 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086394 38 H 4.369988 10.877304 8.762899 7.110750 7.027179 39 H 6.720497 12.876427 10.421467 9.388045 9.293851 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392005 5.925737 6.578424 6.594203 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897943 17 C 4.757156 4.279741 4.388884 6.619442 13.694251 18 C 5.457021 4.463551 4.867879 6.859756 13.674847 19 C 5.527074 4.017107 4.465790 6.152008 12.902401 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440282 3.704946 4.818495 27 C 12.587323 11.656086 10.704390 4.843996 3.498975 28 C 12.977272 11.827614 10.998346 5.044029 2.586976 29 C 12.118938 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247849 5.344959 5.864173 7.792319 14.363484 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132016 10.507789 9.416245 4.059951 5.615693 39 H 13.392001 12.562762 11.560993 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746119 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611643 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102659 7.267931 8.220957 27 C 12.702966 11.331441 9.338069 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569900 29 C 11.978221 10.948635 8.688514 7.912543 8.566405 30 C 10.639332 9.578765 7.349324 6.542417 7.238851 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430300 9.852475 8.139264 7.309611 8.353225 39 H 13.576371 12.119846 10.213326 9.408433 10.341690 40 H 12.356160 11.481119 9.143444 8.407707 8.940532 41 H 9.922938 9.026630 6.719718 5.935910 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487699 4.281428 23 C 6.429808 7.627409 8.222199 7.786726 6.640631 24 C 6.543787 7.632533 7.996969 7.391718 6.289234 25 C 7.848478 8.849793 9.096226 8.427985 7.404184 26 C 8.959492 9.998490 10.339304 9.741483 8.707818 27 C 10.184014 11.161016 11.412149 10.768716 9.792239 28 C 10.425574 11.301434 11.383097 10.643791 9.750545 29 C 9.494487 10.305150 10.272044 9.460535 8.610954 30 C 8.171978 9.038689 9.072334 8.280564 7.362019 31 C 11.784313 12.612891 12.634170 11.874100 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995251 10.102538 10.580664 10.073315 8.995889 39 H 11.058729 12.060376 12.372082 11.771766 10.783471 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513694 8.311060 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266768 8.715782 34 H 3.878635 4.599910 6.240408 6.583535 7.951013 35 H 6.010248 7.079621 9.171223 8.915224 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432888 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664550 13.857842 12.840702 11.518349 33 H 9.578160 10.928662 11.474394 10.772802 9.401824 34 H 8.946687 10.225801 10.607205 9.789515 8.447906 35 H 11.195296 12.224220 12.143848 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260341 9.410282 9.523976 8.513082 7.227744 43 H 7.752989 9.007021 9.373237 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572829 0.000000 35 H 13.352876 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988259 10.098551 38 H 4.566917 12.444498 9.314637 8.853668 11.463618 39 H 2.665394 14.558652 11.651436 11.032357 13.185303 40 H 2.667071 13.165142 11.392684 10.308445 11.142393 41 H 4.583000 10.754395 8.960129 7.903371 9.014746 42 H 10.847164 4.578919 3.826672 4.525811 6.122842 43 H 10.749333 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425875 10.337562 8.855277 43 H 3.371978 6.051339 7.701073 9.821688 9.108210 41 42 43 41 H 0.000000 42 H 6.495844 0.000000 43 H 6.739902 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758788139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406871823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1690 218. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000250 -0.000000575 2 9 -0.000001807 0.000002730 0.000000671 3 9 0.000000876 -0.000000009 0.000000342 4 8 -0.000001575 0.000000086 -0.000000578 5 1 -0.000001705 0.000000664 -0.000000345 6 7 -0.000002463 -0.000000376 -0.000001124 7 7 -0.000000935 -0.000000549 -0.000000656 8 7 -0.000001259 -0.000000699 -0.000000845 9 7 0.000000636 -0.000000283 0.000000134 10 7 0.000003691 -0.000000758 0.000001078 11 6 -0.000001674 -0.000000370 -0.000000827 12 6 -0.000002171 -0.000000593 -0.000001181 13 6 -0.000000656 -0.000000870 -0.000000724 14 6 -0.000000703 -0.000000097 -0.000000306 15 6 -0.000000582 0.000000767 0.000000118 16 6 -0.000001273 0.000001397 0.000000217 17 6 -0.000001112 0.000002044 0.000000606 18 6 -0.000000290 0.000002101 0.000000933 19 6 0.000000413 0.000001347 0.000000873 20 6 0.000000248 0.000000731 0.000000455 21 6 0.000000012 -0.000000152 -0.000000046 22 6 -0.000000074 -0.000000201 -0.000000166 23 6 -0.000000523 -0.000000362 -0.000000349 24 6 0.000000424 -0.000000365 -0.000000046 25 6 0.000001111 -0.000000473 0.000000213 26 6 0.000000901 -0.000000589 0.000000062 27 6 0.000001574 -0.000000682 0.000000267 28 6 0.000002444 -0.000000602 0.000000661 29 6 0.000002661 -0.000000485 0.000000800 30 6 0.000001991 -0.000000391 0.000000593 31 6 0.000003142 -0.000000694 0.000000878 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001344 34 1 -0.000001919 0.000001422 -0.000000041 35 1 -0.000000206 0.000002656 0.000001256 36 1 0.000000703 -0.000000193 0.000000176 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000225 -0.000000638 -0.000000237 39 1 0.000001402 -0.000000774 0.000000162 40 1 0.000003349 -0.000000440 0.000001099 41 1 0.000002155 -0.000000302 0.000000696 42 1 -0.000000000 -0.000001093 -0.000000549 43 1 -0.000000886 -0.000001384 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.68D-11 DEPred=-2.37D-12 R= 7.09D+00 Trust test= 7.09D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.95408969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.637547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194138 7.364219 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533837 7 7 0 4.822155 8.232170 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727041 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294451 18 6 0 0.537563 9.448276 2.270509 19 6 0 1.343655 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083636 6.438358 12.146932 27 6 0 0.720995 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593656 29 6 0 0.744419 9.176053 12.536863 30 6 0 1.106485 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148507 9.934283 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216631 5.374964 12.012064 39 1 0 0.571509 6.221785 14.214442 40 1 0 0.611025 10.235975 12.695436 41 1 0 1.258786 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022909 6.850460 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485005 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626540 11.545924 11.681450 11.607926 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850639 8.384962 7.272604 7.203086 27 C 6.038812 12.026943 9.400578 8.610376 8.532680 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186405 7.624837 5.178450 5.086396 38 H 4.369987 10.877331 8.762896 7.110750 7.027189 39 H 6.720497 12.876453 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715571 3.436121 5.578504 12.897950 17 C 4.757153 4.279739 4.388882 6.619447 13.694261 18 C 5.457018 4.463550 4.867877 6.859762 13.674858 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354484 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587317 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132006 10.507778 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444591 10.011095 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978224 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518604 5.651500 6.784378 38 H 11.430291 9.852464 8.139249 7.309609 8.353233 39 H 13.576364 12.119836 10.213314 9.408432 10.341697 40 H 12.356165 11.481124 9.143452 8.407708 8.940530 41 H 9.922945 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627416 8.222205 7.786730 6.640633 24 C 6.543791 7.632540 7.996976 7.391723 6.289237 25 C 7.848483 8.849800 9.096235 8.427991 7.404187 26 C 8.959503 9.998506 10.339320 9.741494 8.707824 27 C 10.184026 11.161032 11.412165 10.768728 9.792245 28 C 10.425580 11.301443 11.383107 10.643799 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634181 11.874108 11.033893 32 H 4.728090 4.846908 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164421 8.798790 7.666213 38 H 8.995267 10.102559 10.580685 10.073329 8.995896 39 H 11.058744 12.060397 12.372103 11.771780 10.783479 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513686 8.311050 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951018 35 H 6.010250 7.079626 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607211 9.789515 8.447905 35 H 11.195315 12.224241 12.143860 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410272 9.523973 8.513086 7.227749 43 H 7.752974 9.007007 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352890 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988264 10.098558 38 H 4.566918 12.444490 9.314624 8.853685 11.463644 39 H 2.665394 14.558646 11.651425 11.032373 13.185329 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201785 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425858 10.337548 8.855287 43 H 3.371978 6.051334 7.701050 9.821670 9.108219 41 42 43 41 H 0.000000 42 H 6.495858 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758198174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406281841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2896 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3194 998. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001101 -0.000000238 -0.000000536 2 9 -0.000001808 0.000002717 0.000000657 3 9 0.000000896 -0.000000008 0.000000349 4 8 -0.000001568 0.000000070 -0.000000583 5 1 -0.000001708 0.000000658 -0.000000334 6 7 -0.000002451 -0.000000344 -0.000001169 7 7 -0.000000934 -0.000000586 -0.000000656 8 7 -0.000001268 -0.000000721 -0.000000870 9 7 0.000000646 -0.000000281 0.000000090 10 7 0.000003694 -0.000000757 0.000001070 11 6 -0.000001675 -0.000000358 -0.000000857 12 6 -0.000002167 -0.000000562 -0.000001116 13 6 -0.000000685 -0.000000887 -0.000000696 14 6 -0.000000712 -0.000000026 -0.000000306 15 6 -0.000000539 0.000000681 0.000000165 16 6 -0.000001255 0.000001413 0.000000209 17 6 -0.000001129 0.000002077 0.000000597 18 6 -0.000000295 0.000002062 0.000000935 19 6 0.000000391 0.000001421 0.000000847 20 6 0.000000234 0.000000712 0.000000462 21 6 0.000000017 -0.000000162 -0.000000094 22 6 -0.000000075 -0.000000216 -0.000000113 23 6 -0.000000493 -0.000000366 -0.000000411 24 6 0.000000412 -0.000000374 -0.000000004 25 6 0.000001109 -0.000000445 0.000000201 26 6 0.000000899 -0.000000596 0.000000051 27 6 0.000001553 -0.000000658 0.000000286 28 6 0.000002453 -0.000000623 0.000000654 29 6 0.000002671 -0.000000479 0.000000816 30 6 0.000002006 -0.000000412 0.000000577 31 6 0.000003133 -0.000000696 0.000000886 32 1 -0.000001651 -0.000000217 -0.000000761 33 1 -0.000002578 -0.000000645 -0.000001337 34 1 -0.000001925 0.000001425 -0.000000036 35 1 -0.000000211 0.000002653 0.000001262 36 1 0.000000694 -0.000000189 0.000000180 37 1 -0.000000847 -0.000000419 -0.000000546 38 1 0.000000215 -0.000000642 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000437 0.000001100 41 1 0.000002162 -0.000000299 0.000000702 42 1 0.000000009 -0.000001089 -0.000000550 43 1 -0.000000872 -0.000001381 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.64D-11 DEPred=-1.64D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.46156223D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-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 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 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-3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05473 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06406 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 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0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.254550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755039 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716739 8.766761 10 7 0 -0.130817 9.169711 15.926179 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727045 6.045461 2.830640 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346063 3.235623 17 6 0 0.554569 8.056632 2.294456 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795482 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083613 6.438356 12.146926 27 6 0 0.720969 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593654 29 6 0 0.744441 9.176055 12.536867 30 6 0 1.106509 8.695394 11.293636 31 6 0 0.174143 8.771630 14.881319 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634919 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216589 5.374961 12.012054 39 1 0 0.571464 6.221783 14.214430 40 1 0 0.611063 10.235979 12.695444 41 1 0 1.258828 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022914 6.850465 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655605 4.713874 4.189951 4.253851 10 N 9.320865 14.626530 11.545923 11.681450 11.607924 11 C 7.236778 5.126661 4.672855 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850622 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055714 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457117 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057739 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369987 10.877307 8.762899 7.110750 7.027180 39 H 6.720497 12.876430 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993661 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905052 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783925 14.312684 13 C 3.585194 2.425741 1.439032 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757155 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527073 4.017107 4.465790 6.152008 12.902403 20 C 4.936583 3.326946 3.467593 5.038949 12.099149 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440281 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586976 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986498 4.119184 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363486 36 H 6.181467 4.673313 4.143846 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685706 38 H 11.132014 10.507787 9.416244 4.059951 5.615693 39 H 13.392000 12.562761 11.560991 5.803239 3.480454 40 H 12.604958 11.152472 10.535386 4.841802 3.482092 41 H 10.143362 8.746120 8.096095 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614230 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426295 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424347 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745912 25 C 10.326079 9.035675 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415427 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349325 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309610 8.353226 39 H 13.576370 12.119845 10.213324 9.408433 10.341691 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922939 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081479 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786727 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848479 8.849794 9.096228 8.427986 7.404184 26 C 8.959493 9.998493 10.339306 9.741484 8.707819 27 C 10.184016 11.161018 11.412151 10.768718 9.792240 28 C 10.425575 11.301436 11.383099 10.643792 9.750546 29 C 9.494487 10.305151 10.272044 9.460536 8.610955 30 C 8.171978 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102540 10.580666 10.073317 8.995890 39 H 11.058731 12.060378 12.372084 11.771768 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231247 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502513 7.732739 9.810160 9.939752 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583536 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955937 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195298 12.224223 12.143850 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204843 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752987 9.007019 9.373236 8.572308 7.246848 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894012 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352878 5.625588 7.021157 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098552 38 H 4.566917 12.444497 9.314635 8.853670 11.463621 39 H 2.665394 14.558651 11.651434 11.032359 13.185306 40 H 2.667071 13.165143 11.392685 10.308445 11.142392 41 H 4.583000 10.754396 8.960129 7.903370 9.014745 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855279 43 H 3.371978 6.051338 7.701070 9.821686 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739904 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758722208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406805888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2536 364. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001083 -0.000000250 -0.000000570 2 9 -0.000001807 0.000002728 0.000000668 3 9 0.000000875 -0.000000011 0.000000339 4 8 -0.000001574 0.000000082 -0.000000578 5 1 -0.000001705 0.000000663 -0.000000344 6 7 -0.000002461 -0.000000371 -0.000001131 7 7 -0.000000934 -0.000000555 -0.000000656 8 7 -0.000001260 -0.000000702 -0.000000846 9 7 0.000000638 -0.000000283 0.000000128 10 7 0.000003691 -0.000000757 0.000001078 11 6 -0.000001674 -0.000000368 -0.000000832 12 6 -0.000002170 -0.000000588 -0.000001172 13 6 -0.000000659 -0.000000872 -0.000000720 14 6 -0.000000703 -0.000000085 -0.000000306 15 6 -0.000000577 0.000000757 0.000000123 16 6 -0.000001270 0.000001398 0.000000216 17 6 -0.000001116 0.000002048 0.000000604 18 6 -0.000000290 0.000002095 0.000000934 19 6 0.000000411 0.000001358 0.000000870 20 6 0.000000249 0.000000730 0.000000460 21 6 0.000000014 -0.000000153 -0.000000055 22 6 -0.000000075 -0.000000203 -0.000000157 23 6 -0.000000518 -0.000000361 -0.000000359 24 6 0.000000422 -0.000000366 -0.000000039 25 6 0.000001111 -0.000000469 0.000000210 26 6 0.000000901 -0.000000590 0.000000061 27 6 0.000001571 -0.000000676 0.000000270 28 6 0.000002445 -0.000000605 0.000000660 29 6 0.000002662 -0.000000486 0.000000804 30 6 0.000001993 -0.000000394 0.000000592 31 6 0.000003142 -0.000000696 0.000000875 32 1 -0.000001650 -0.000000215 -0.000000758 33 1 -0.000002573 -0.000000641 -0.000001343 34 1 -0.000001920 0.000001423 -0.000000041 35 1 -0.000000207 0.000002657 0.000001256 36 1 0.000000701 -0.000000193 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000223 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000161 40 1 0.000003350 -0.000000440 0.000001099 41 1 0.000002155 -0.000000301 0.000000696 42 1 0.000000001 -0.000001093 -0.000000549 43 1 -0.000000884 -0.000001383 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -5.46D-11 DEPred=-1.25D-12 R= 4.35D+01 Trust test= 4.35D+01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.11856911D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-9.527646D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233532 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755033 5.899292 5.089552 5 1 0 1.811852 5.708088 5.018058 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464210 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130811 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514195 4.849670 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235620 17 6 0 0.554573 8.056639 2.294451 18 6 0 0.537561 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278861 7.323873 11.084071 26 6 0 1.083633 6.438358 12.146931 27 6 0 0.720992 6.909010 13.395075 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744422 9.176053 12.536864 30 6 0 1.106488 8.695392 11.293633 31 6 0 0.174147 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489252 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258517 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583060 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646890 4.628551 9.985835 38 1 0 1.216625 5.374964 12.012063 39 1 0 0.571503 6.221785 14.214440 40 1 0 0.611030 10.235975 12.695437 41 1 0 1.258791 9.376373 10.469777 42 1 0 4.715252 8.544904 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823576 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236777 5.126659 4.672856 4.576510 5.108091 12 C 5.570425 5.288734 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524345 3.609076 2.354613 2.456295 2.517678 16 C 5.041216 2.343191 3.623907 2.777721 2.479206 17 C 6.330386 1.348839 4.079573 4.160379 3.809786 18 C 7.062621 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670962 4.151623 2.852399 2.983515 23 C 1.677479 8.415295 6.560757 4.408101 4.360440 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784028 7.036721 6.335832 6.300108 26 C 4.663308 10.850637 8.384962 7.272604 7.203085 27 C 6.038812 12.026941 9.400578 8.610376 8.532679 28 C 6.743293 12.239113 9.259247 9.102690 9.041948 29 C 6.300868 11.310799 8.062254 8.381060 8.348571 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548013 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671937 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877328 8.762896 7.110750 7.027188 39 H 6.720497 12.876450 10.421466 9.388045 9.293858 40 H 7.134599 11.671302 8.200171 9.014048 8.993658 41 H 4.954032 9.391994 5.925740 6.578423 6.594197 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095261 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457019 4.463550 4.867877 6.859761 13.674857 19 C 5.527073 4.017106 4.465789 6.152011 12.902409 20 C 4.936584 3.326946 3.467593 5.038951 12.099152 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454948 7.935404 6.808961 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273090 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586976 29 C 12.118939 10.814806 10.088130 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823623 4.818340 31 C 14.379615 13.175380 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123190 35 H 6.247846 5.344957 5.864172 7.792325 14.363497 36 H 6.181467 4.673313 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507780 9.416234 4.059950 5.615693 39 H 13.391995 12.562755 11.560984 5.803239 3.480454 40 H 12.604962 11.152477 10.535391 4.841803 3.482092 41 H 10.143366 8.746127 8.096101 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875187 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679438 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611641 4.708012 5.824305 24 C 8.969820 7.610223 5.670955 4.773294 5.745913 25 C 10.326078 9.035673 6.991297 6.140951 7.020061 26 C 11.444592 10.011096 8.102651 7.267930 8.220963 27 C 12.702962 11.331435 9.338062 8.525687 9.415431 28 C 12.949201 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948636 8.688517 7.912544 8.566406 30 C 10.639334 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790410 2.785512 2.174627 35 H 5.599662 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852465 8.139251 7.309609 8.353232 39 H 13.576364 12.119837 10.213315 9.408432 10.341696 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719727 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973446 4.271091 2.989937 22 C 4.494311 5.664452 6.081481 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996975 7.391722 6.289236 25 C 7.848483 8.849799 9.096234 8.427991 7.404187 26 C 8.959502 9.998505 10.339318 9.741493 8.707823 27 C 10.184024 11.161030 11.412163 10.768727 9.792244 28 C 10.425580 11.301442 11.383106 10.643798 9.750549 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171978 9.038688 9.072335 8.280566 7.362020 31 C 11.784319 12.612899 12.634179 11.874107 11.033893 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798789 7.666213 38 H 8.995266 10.102557 10.580682 10.073327 8.995895 39 H 11.058743 12.060394 12.372100 11.771779 10.783478 40 H 9.913769 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311051 8.231241 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240412 6.583539 7.951017 35 H 6.010250 7.079625 9.171229 8.915231 9.955944 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856229 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865647 6.051513 5.869763 7.064999 43 H 2.813102 3.526459 5.232347 5.432884 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928655 11.474391 10.772802 9.401825 34 H 8.946698 10.225811 10.607210 9.789515 8.447905 35 H 11.195313 12.224239 12.143859 11.016263 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260332 9.410273 9.523973 8.513086 7.227749 43 H 7.752976 9.007009 9.373232 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894010 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352888 5.625585 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444491 9.314626 8.853683 11.463641 39 H 2.665394 14.558647 11.651426 11.032371 13.185326 40 H 2.667071 13.165147 11.392687 10.308441 11.142390 41 H 4.583000 10.754401 8.960133 7.903364 9.014738 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103938 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425860 10.337550 8.855286 43 H 3.371978 6.051335 7.701053 9.821672 9.108218 41 42 43 41 H 0.000000 42 H 6.495856 0.000000 43 H 6.739914 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758261168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406344837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000018 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2339 1487. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3046 2901. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001087 -0.000000237 -0.000000585 2 9 -0.000001802 0.000002726 0.000000671 3 9 0.000000912 -0.000000005 0.000000358 4 8 -0.000001552 0.000000079 -0.000000580 5 1 -0.000001725 0.000000654 -0.000000334 6 7 -0.000002451 -0.000000348 -0.000001175 7 7 -0.000000938 -0.000000596 -0.000000645 8 7 -0.000001265 -0.000000712 -0.000000876 9 7 0.000000648 -0.000000202 0.000000069 10 7 0.000003690 -0.000000752 0.000001085 11 6 -0.000001675 -0.000000354 -0.000000855 12 6 -0.000002168 -0.000000554 -0.000001108 13 6 -0.000000686 -0.000000896 -0.000000713 14 6 -0.000000682 -0.000000029 -0.000000347 15 6 -0.000000565 0.000000719 0.000000144 16 6 -0.000001267 0.000001401 0.000000207 17 6 -0.000001106 0.000002145 0.000000600 18 6 -0.000000223 0.000002189 0.000001012 19 6 0.000000363 0.000001087 0.000000827 20 6 0.000000161 0.000000840 0.000000386 21 6 0.000000033 -0.000000146 -0.000000138 22 6 -0.000000086 -0.000000264 -0.000000091 23 6 -0.000000502 -0.000000393 -0.000000376 24 6 0.000000406 -0.000000418 0.000000034 25 6 0.000001105 -0.000000431 0.000000209 26 6 0.000000888 -0.000000612 0.000000092 27 6 0.000001543 -0.000000602 0.000000300 28 6 0.000002442 -0.000000611 0.000000689 29 6 0.000002664 -0.000000513 0.000000864 30 6 0.000002002 -0.000000379 0.000000588 31 6 0.000003163 -0.000000732 0.000000788 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002576 -0.000000649 -0.000001337 34 1 -0.000001924 0.000001421 -0.000000035 35 1 -0.000000202 0.000002634 0.000001277 36 1 0.000000693 -0.000000162 0.000000186 37 1 -0.000000852 -0.000000441 -0.000000528 38 1 0.000000215 -0.000000654 -0.000000247 39 1 0.000001395 -0.000000775 0.000000143 40 1 0.000003362 -0.000000443 0.000001093 41 1 0.000002168 -0.000000297 0.000000693 42 1 0.000000007 -0.000001084 -0.000000545 43 1 -0.000000872 -0.000001384 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.34530567D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 -0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08116 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89063 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 0.00000 0.00000 0.00000 0.00000 1.18738 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 -0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21061 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 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0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00003 -0.00003 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 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-3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.753778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233545 5.343868 7.762156 2 9 0 -0.194149 7.364201 1.411659 3 9 0 2.990886 10.101070 4.849360 4 8 0 2.755047 5.899291 5.089554 5 1 0 1.811866 5.708083 5.018063 6 7 0 4.878221 6.224149 1.533831 7 7 0 4.822148 8.232179 2.564837 8 7 0 4.703251 7.230545 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130824 9.169713 15.926175 11 6 0 4.928100 7.576321 1.427608 12 6 0 4.727049 6.045465 2.830636 13 6 0 4.437071 7.514201 4.849666 14 6 0 2.941346 7.292353 5.172519 15 6 0 2.057298 8.057098 4.145943 16 6 0 1.276685 7.346058 3.235627 17 6 0 0.554564 8.056626 2.294462 18 6 0 0.537546 9.448262 2.270520 19 6 0 1.343640 10.155473 3.146267 20 6 0 2.095165 9.442860 4.036698 21 6 0 2.586660 7.821012 6.499980 22 6 0 2.230708 7.104948 7.620887 23 6 0 1.795487 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083594 6.438355 12.146921 27 6 0 0.720948 6.909009 13.395063 28 6 0 0.549526 8.281514 13.593652 29 6 0 0.744457 9.176058 12.536870 30 6 0 1.106527 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881316 32 1 0 5.052629 8.090702 0.489246 33 1 0 4.634926 5.108486 3.351425 34 1 0 1.258520 6.267428 3.203585 35 1 0 -0.148531 9.934266 1.583075 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646903 4.628549 9.985837 38 1 0 1.216554 5.374959 12.012046 39 1 0 0.571427 6.221782 14.214421 40 1 0 0.611094 10.235983 12.695449 41 1 0 1.258861 9.376379 10.469791 42 1 0 4.715254 8.544911 5.033074 43 1 0 5.022920 6.850469 5.482024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092550 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200344 5.439235 4.154103 4.669982 7 N 6.485008 5.219812 3.473516 4.011169 4.631541 8 N 5.303902 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655600 4.713875 4.189951 4.253850 10 N 9.320866 14.626520 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248349 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983514 23 C 1.677479 8.415284 6.560758 4.408102 4.360437 24 C 2.557224 8.556798 6.030004 4.879617 4.868849 25 C 3.983334 9.784014 7.036722 6.335833 6.300104 26 C 4.663309 10.850607 8.384965 7.272604 7.203075 27 C 6.038813 12.026911 9.400581 8.610376 8.532670 28 C 6.743294 12.239096 9.259247 9.102691 9.041945 29 C 6.300868 11.310797 8.062252 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547995 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671940 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057735 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178105 3.367574 3.651525 37 H 2.408440 9.186392 7.624839 5.178451 5.086392 38 H 4.369988 10.877287 8.762902 7.110751 7.027173 39 H 6.720497 12.876410 10.421469 9.388045 9.293846 40 H 7.134599 11.671310 8.200167 9.014049 8.993664 41 H 4.954032 9.392011 5.925735 6.578424 6.594206 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905056 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017511 0.000000 10 N 15.521162 14.280625 13.506641 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312686 13 C 3.585194 2.425741 1.439033 4.671215 12.095265 14 C 4.258238 3.349730 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635998 12.033273 16 C 4.138340 3.715572 3.436123 5.578498 12.897938 17 C 4.757157 4.279742 4.388885 6.619439 13.694244 18 C 5.457021 4.463552 4.867879 6.859753 13.674839 19 C 5.527073 4.017106 4.465790 6.152005 12.902396 20 C 4.936582 3.326944 3.467592 5.038948 12.099145 21 C 5.697707 4.544427 3.747604 2.370731 9.902367 22 C 6.696072 5.792223 4.838103 1.340349 8.877945 23 C 8.454952 7.935407 6.808966 2.298151 7.752033 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273099 10.440830 9.440288 3.704946 4.818495 27 C 12.587327 11.656089 10.704395 4.843996 3.498975 28 C 12.977273 11.827615 10.998347 5.044029 2.586975 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379618 13.175381 12.378943 6.440493 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047430 34 H 3.986501 4.119186 3.586320 5.784567 13.123180 35 H 6.247850 5.344961 5.864174 7.792315 14.363474 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132022 10.507795 9.416254 4.059952 5.615692 39 H 13.392007 12.562767 11.560999 5.803240 3.480454 40 H 12.604956 11.152466 10.535382 4.841801 3.482092 41 H 10.143358 8.746114 8.096089 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938781 43 H 4.000180 3.234101 2.078037 4.614234 11.875196 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081028 3.709524 3.552666 2.554512 1.394133 17 C 4.484411 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426296 5.059534 4.341405 2.786072 19 C 4.738584 5.332846 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789348 7.190232 5.611646 4.708012 5.824302 24 C 8.969822 7.610228 5.670960 4.773294 5.745909 25 C 10.326080 9.035678 6.991302 6.140951 7.020056 26 C 11.444600 10.011108 8.102665 7.267932 8.220954 27 C 12.702969 11.331446 9.338075 8.525688 9.415422 28 C 12.949202 11.759851 9.599951 8.809922 9.569898 29 C 11.978219 10.948635 8.688513 7.912543 8.566404 30 C 10.639330 9.578765 7.349322 6.542417 7.238851 31 C 14.318910 13.167379 10.972134 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784374 38 H 11.430306 9.852483 8.139273 7.309613 8.353221 39 H 13.576375 12.119852 10.213333 9.408434 10.341685 40 H 12.356156 11.481117 9.143441 8.407706 8.940532 41 H 9.922934 9.026627 6.719712 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081476 5.487697 4.281427 23 C 6.429805 7.627405 8.222195 7.786723 6.640630 24 C 6.543783 7.632529 7.996965 7.391714 6.289233 25 C 7.848474 8.849787 9.096221 8.427981 7.404182 26 C 8.959484 9.998481 10.339294 9.741476 8.707815 27 C 10.184007 11.161006 11.412139 10.768709 9.792235 28 C 10.425570 11.301428 11.383091 10.643786 9.750543 29 C 9.494486 10.305149 10.272042 9.460533 8.610953 30 C 8.171978 9.038688 9.072334 8.280563 7.362018 31 C 11.784308 12.612884 12.634162 11.874094 11.033885 32 H 4.728093 4.846912 5.040028 5.007958 4.812415 33 H 4.037069 5.143739 6.065520 6.028826 5.070185 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286099 8.491299 9.164410 8.798782 7.666210 38 H 8.995241 10.102524 10.580651 10.073306 8.995885 39 H 11.058720 12.060363 12.372069 11.771757 10.783467 40 H 9.913773 10.627009 10.454906 9.577577 8.820742 41 H 7.513697 8.311064 8.231252 7.365337 6.487566 42 H 4.061013 5.004974 5.089302 4.185898 2.943458 43 H 4.396155 5.619748 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810161 9.939753 11.272960 33 H 4.633205 5.290976 6.669684 7.266772 8.715785 34 H 3.878634 4.599908 6.240405 6.583532 7.951009 35 H 6.010247 7.079618 9.171218 8.915218 9.955928 36 H 1.080695 2.083305 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184111 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856229 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770961 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869768 7.065003 43 H 2.813103 3.526463 5.232356 5.432893 6.754628 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425171 13.664552 13.857842 12.840700 11.518346 33 H 9.578166 10.928668 11.474398 10.772803 9.401824 34 H 8.946680 10.225793 10.607201 9.789515 8.447906 35 H 11.195283 12.224207 12.143839 11.016258 9.869399 36 H 6.234845 7.305212 7.293868 6.206429 4.909563 37 H 2.874543 4.204844 5.250211 5.291692 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260348 9.410288 9.523978 8.513079 7.227741 43 H 7.752998 9.007030 9.373241 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894016 4.154534 0.000000 34 H 11.992345 5.008715 3.572831 0.000000 35 H 13.352866 5.625589 7.021159 4.248711 0.000000 36 H 8.610166 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292053 6.988255 10.098545 38 H 4.566917 12.444502 9.314646 8.853657 11.463602 39 H 2.665394 14.558656 11.651443 11.032348 13.185286 40 H 2.667071 13.165138 11.392683 10.308447 11.142393 41 H 4.583000 10.754391 8.960126 7.903375 9.014750 42 H 10.847166 4.578920 3.826672 4.525812 6.122843 43 H 10.749337 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103932 4.788180 4.288554 4.944320 2.472261 42 H 2.671264 7.020151 8.425885 10.337570 8.855272 43 H 3.371978 6.051343 7.701087 9.821700 9.108206 41 42 43 41 H 0.000000 42 H 6.495836 0.000000 43 H 6.739895 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759179624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407263312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2960 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001092 -0.000000236 -0.000000532 2 9 -0.000001822 0.000002714 0.000000650 3 9 0.000000873 -0.000000003 0.000000348 4 8 -0.000001595 0.000000095 -0.000000579 5 1 -0.000001680 0.000000670 -0.000000348 6 7 -0.000002464 -0.000000376 -0.000001113 7 7 -0.000000932 -0.000000532 -0.000000668 8 7 -0.000001260 -0.000000702 -0.000000843 9 7 0.000000630 -0.000000358 0.000000169 10 7 0.000003690 -0.000000757 0.000001081 11 6 -0.000001672 -0.000000378 -0.000000822 12 6 -0.000002171 -0.000000608 -0.000001196 13 6 -0.000000652 -0.000000854 -0.000000701 14 6 -0.000000744 -0.000000128 -0.000000279 15 6 -0.000000558 0.000000756 0.000000139 16 6 -0.000001255 0.000001397 0.000000225 17 6 -0.000001124 0.000001967 0.000000612 18 6 -0.000000360 0.000002005 0.000000858 19 6 0.000000464 0.000001651 0.000000916 20 6 0.000000290 0.000000600 0.000000498 21 6 -0.000000003 -0.000000161 0.000000021 22 6 -0.000000058 -0.000000165 -0.000000216 23 6 -0.000000515 -0.000000345 -0.000000379 24 6 0.000000433 -0.000000311 -0.000000091 25 6 0.000001114 -0.000000490 0.000000205 26 6 0.000000910 -0.000000583 0.000000031 27 6 0.000001582 -0.000000711 0.000000257 28 6 0.000002445 -0.000000600 0.000000656 29 6 0.000002664 -0.000000469 0.000000774 30 6 0.000001993 -0.000000410 0.000000585 31 6 0.000003134 -0.000000682 0.000000910 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002572 -0.000000635 -0.000001346 34 1 -0.000001922 0.000001429 -0.000000043 35 1 -0.000000220 0.000002675 0.000001233 36 1 0.000000706 -0.000000227 0.000000170 37 1 -0.000000841 -0.000000394 -0.000000561 38 1 0.000000226 -0.000000625 -0.000000231 39 1 0.000001405 -0.000000777 0.000000170 40 1 0.000003345 -0.000000437 0.000001100 41 1 0.000002149 -0.000000306 0.000000702 42 1 -0.000000001 -0.000001103 -0.000000554 43 1 -0.000000889 -0.000001383 -0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000027 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -6.82D-12 DEPred=-3.75D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-8.92056485D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08116 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89063 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18738 -0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 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0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00004 0.00004 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06403 0.00000 0.00000 0.00004 0.00004 0.06407 D82 -3.07650 0.00000 0.00000 0.00004 0.00004 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.168446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411640 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514194 4.849671 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537565 9.448277 2.270507 19 6 0 1.343656 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083640 6.438358 12.146933 27 6 0 0.721000 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744416 9.176052 12.536863 30 6 0 1.106482 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489254 33 1 0 4.634910 5.108477 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934285 1.583056 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216638 5.374965 12.012066 39 1 0 0.571517 6.221785 14.214444 40 1 0 0.611018 10.235974 12.695435 41 1 0 1.258779 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473522 4.011168 4.631541 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626543 11.545924 11.681449 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570423 5.288733 4.851543 3.002142 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415298 6.560757 4.408101 4.360441 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784031 7.036721 6.335832 6.300108 26 C 4.663308 10.850643 8.384961 7.272604 7.203087 27 C 6.038812 12.026947 9.400578 8.610375 8.532681 28 C 6.743293 12.239117 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548017 10.504362 10.525684 10.457119 32 H 8.269673 5.376547 5.225230 5.589633 6.057193 33 H 5.027575 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877336 8.762895 7.110750 7.027191 39 H 6.720496 12.876458 10.421465 9.388045 9.293860 40 H 7.134598 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388881 6.619449 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674861 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970455 6.993353 1.333174 6.837657 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440818 9.440273 3.704945 4.818495 27 C 12.587316 11.656080 10.704381 4.843996 3.498975 28 C 12.977269 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986495 4.119182 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792328 14.363502 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685704 38 H 11.132004 10.507776 9.416230 4.059949 5.615693 39 H 13.391992 12.562753 11.560980 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035672 6.991295 6.140951 7.020062 26 C 11.444590 10.011094 8.102648 7.267930 8.220965 27 C 12.702961 11.331433 9.338059 8.525686 9.415433 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948636 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972128 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785512 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917811 6.518603 5.651500 6.784379 38 H 11.430289 9.852461 8.139246 7.309608 8.353235 39 H 13.576362 12.119834 10.213312 9.408431 10.341699 40 H 12.356166 11.481124 9.143452 8.407709 8.940531 41 H 9.922946 9.026637 6.719730 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664453 6.081483 5.487703 4.281430 23 C 6.429813 7.627417 8.222207 7.786732 6.640634 24 C 6.543792 7.632541 7.996978 7.391724 6.289237 25 C 7.848485 8.849802 9.096237 8.427993 7.404188 26 C 8.959506 9.998510 10.339323 9.741496 8.707825 27 C 10.184028 11.161035 11.412169 10.768730 9.792246 28 C 10.425582 11.301446 11.383110 10.643801 9.750551 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171978 9.038688 9.072336 8.280567 7.362021 31 C 11.784321 12.612903 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900731 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995270 10.102563 10.580689 10.073332 8.995897 39 H 11.058747 12.060400 12.372107 11.771783 10.783480 40 H 9.913768 10.627003 10.454903 9.577577 8.820743 41 H 7.513686 8.311049 8.231240 7.365330 6.487564 42 H 4.061010 5.004971 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266764 8.715777 34 H 3.878636 4.599913 6.240414 6.583540 7.951019 35 H 6.010251 7.079627 9.171232 8.915234 9.955948 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064998 43 H 2.813102 3.526457 5.232345 5.432882 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518352 33 H 9.578149 10.928652 11.474389 10.772802 9.401824 34 H 8.946701 10.225814 10.607212 9.789515 8.447905 35 H 11.195320 12.224245 12.143864 11.016265 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260329 9.410271 9.523972 8.513087 7.227750 43 H 7.752971 9.007005 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352893 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314622 8.853688 11.463649 39 H 2.665394 14.558645 11.651423 11.032375 13.185334 40 H 2.667071 13.165149 11.392688 10.308441 11.142390 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425855 10.337546 8.855289 43 H 3.371978 6.051332 7.701046 9.821666 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758214572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406298232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000040 0.000023 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2471 2411. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001107 -0.000000245 -0.000000527 2 9 -0.000001805 0.000002718 0.000000655 3 9 0.000000885 -0.000000015 0.000000334 4 8 -0.000001567 0.000000054 -0.000000583 5 1 -0.000001712 0.000000653 -0.000000330 6 7 -0.000002449 -0.000000336 -0.000001182 7 7 -0.000000933 -0.000000602 -0.000000654 8 7 -0.000001272 -0.000000729 -0.000000868 9 7 0.000000654 -0.000000279 0.000000068 10 7 0.000003697 -0.000000759 0.000001065 11 6 -0.000001676 -0.000000353 -0.000000870 12 6 -0.000002164 -0.000000549 -0.000001101 13 6 -0.000000688 -0.000000895 -0.000000693 14 6 -0.000000704 0.000000015 -0.000000290 15 6 -0.000000535 0.000000655 0.000000165 16 6 -0.000001251 0.000001426 0.000000212 17 6 -0.000001138 0.000002086 0.000000590 18 6 -0.000000298 0.000002039 0.000000934 19 6 0.000000376 0.000001457 0.000000830 20 6 0.000000256 0.000000706 0.000000491 21 6 0.000000019 -0.000000167 -0.000000123 22 6 -0.000000078 -0.000000215 -0.000000087 23 6 -0.000000488 -0.000000362 -0.000000425 24 6 0.000000406 -0.000000385 0.000000011 25 6 0.000001110 -0.000000438 0.000000197 26 6 0.000000897 -0.000000595 0.000000055 27 6 0.000001549 -0.000000651 0.000000290 28 6 0.000002456 -0.000000628 0.000000650 29 6 0.000002673 -0.000000481 0.000000821 30 6 0.000002007 -0.000000415 0.000000578 31 6 0.000003130 -0.000000696 0.000000889 32 1 -0.000001650 -0.000000217 -0.000000764 33 1 -0.000002579 -0.000000647 -0.000001334 34 1 -0.000001927 0.000001424 -0.000000037 35 1 -0.000000207 0.000002654 0.000001269 36 1 0.000000691 -0.000000189 0.000000181 37 1 -0.000000847 -0.000000423 -0.000000544 38 1 0.000000213 -0.000000646 -0.000000237 39 1 0.000001394 -0.000000774 0.000000155 40 1 0.000003357 -0.000000436 0.000001101 41 1 0.000002164 -0.000000297 0.000000702 42 1 0.000000013 -0.000001087 -0.000000549 43 1 -0.000000869 -0.000001378 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003697 RMS 0.000001151 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 228 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.82D-11 DEPred=-5.17D-12 R= 7.39D+00 Trust test= 7.39D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.44682422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 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0.00000 0.00000 0.00000 0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.692059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811861 5.708085 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232176 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130819 9.169712 15.926178 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514199 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235624 17 6 0 0.554567 8.056630 2.294458 18 6 0 0.537551 9.448266 2.270516 19 6 0 1.343644 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795484 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083606 6.438356 12.146924 27 6 0 0.720962 6.909009 13.395067 28 6 0 0.549529 8.281513 13.593653 29 6 0 0.744447 9.176056 12.536868 30 6 0 1.106515 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634922 5.108483 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148523 9.934271 1.583069 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646899 4.628550 9.985836 38 1 0 1.216577 5.374960 12.012051 39 1 0 0.571451 6.221783 14.214427 40 1 0 0.611074 10.235980 12.695446 41 1 0 1.258839 9.376377 10.469787 42 1 0 4.715253 8.544909 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473519 4.011169 4.631541 8 N 5.303900 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626527 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784020 7.036721 6.335832 6.300106 26 C 4.663309 10.850618 8.384963 7.272604 7.203079 27 C 6.038812 12.026922 9.400579 8.610376 8.532673 28 C 6.743294 12.239103 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381061 8.348572 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548002 10.504361 10.525684 10.457116 32 H 8.269676 5.376551 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435570 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186397 7.624837 5.178450 5.086393 38 H 4.369988 10.877301 8.762899 7.110750 7.027178 39 H 6.720497 12.876424 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200167 9.014048 8.993663 41 H 4.954032 9.392007 5.925736 6.578424 6.594204 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436122 5.578501 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694250 18 C 5.457021 4.463551 4.867879 6.859756 13.674846 19 C 5.527074 4.017107 4.465790 6.152007 12.902401 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935406 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273095 10.440826 9.440283 3.704946 4.818495 27 C 12.587323 11.656087 10.704390 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586975 29 C 12.118937 10.814802 10.088128 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586318 5.784569 13.123184 35 H 6.247849 5.344959 5.864173 7.792319 14.363483 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132017 10.507790 9.416247 4.059951 5.615693 39 H 13.392002 12.562763 11.560994 5.803239 3.480454 40 H 12.604957 11.152470 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096093 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020058 26 C 11.444597 10.011103 8.102660 7.267931 8.220957 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349324 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360066 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430301 9.852477 8.139265 7.309611 8.353224 39 H 13.576371 12.119847 10.213327 9.408433 10.341689 40 H 12.356159 11.481119 9.143443 8.407706 8.940532 41 H 9.922937 9.026630 6.719716 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281428 23 C 6.429807 7.627409 8.222198 7.786726 6.640631 24 C 6.543786 7.632533 7.996969 7.391717 6.289234 25 C 7.848478 8.849792 9.096226 8.427985 7.404183 26 C 8.959490 9.998489 10.339302 9.741482 8.707817 27 C 10.184013 11.161015 11.412147 10.768715 9.792238 28 C 10.425574 11.301434 11.383097 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612890 12.634169 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491303 9.164414 8.798785 7.666211 38 H 8.995249 10.102535 10.580661 10.073313 8.995888 39 H 11.058728 12.060373 12.372079 11.771764 10.783470 40 H 9.913773 10.627008 10.454906 9.577577 8.820742 41 H 7.513695 8.311061 8.231250 7.365335 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773296 7.727946 6.606795 5.678706 4.211353 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583535 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955935 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902698 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754624 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225800 10.607205 9.789516 8.447907 35 H 11.195294 12.224218 12.143847 11.016261 9.869401 36 H 6.234844 7.305211 7.293869 6.206430 4.909564 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260342 9.410283 9.523976 8.513081 7.227743 43 H 7.752990 9.007022 9.373237 8.572308 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992349 5.008714 3.572830 0.000000 35 H 13.352875 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444498 9.314638 8.853666 11.463615 39 H 2.665394 14.558653 11.651437 11.032356 13.185300 40 H 2.667071 13.165141 11.392684 10.308446 11.142394 41 H 4.583000 10.754395 8.960128 7.903373 9.014748 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749333 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302149 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425877 10.337563 8.855276 43 H 3.371978 6.051339 7.701075 9.821690 9.108209 41 42 43 41 H 0.000000 42 H 6.495842 0.000000 43 H 6.739900 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758887770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406971454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2420 2177. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001080 -0.000000256 -0.000000578 2 9 -0.000001801 0.000002736 0.000000680 3 9 0.000000869 -0.000000012 0.000000338 4 8 -0.000001571 0.000000080 -0.000000579 5 1 -0.000001708 0.000000666 -0.000000346 6 7 -0.000002463 -0.000000380 -0.000001120 7 7 -0.000000935 -0.000000545 -0.000000657 8 7 -0.000001259 -0.000000700 -0.000000844 9 7 0.000000637 -0.000000284 0.000000132 10 7 0.000003693 -0.000000760 0.000001074 11 6 -0.000001674 -0.000000367 -0.000000824 12 6 -0.000002172 -0.000000595 -0.000001184 13 6 -0.000000655 -0.000000871 -0.000000730 14 6 -0.000000700 -0.000000093 -0.000000304 15 6 -0.000000585 0.000000763 0.000000114 16 6 -0.000001279 0.000001398 0.000000210 17 6 -0.000001115 0.000002046 0.000000602 18 6 -0.000000288 0.000002090 0.000000936 19 6 0.000000405 0.000001345 0.000000865 20 6 0.000000262 0.000000739 0.000000466 21 6 0.000000012 -0.000000155 -0.000000049 22 6 -0.000000076 -0.000000194 -0.000000160 23 6 -0.000000523 -0.000000358 -0.000000346 24 6 0.000000425 -0.000000368 -0.000000045 25 6 0.000001111 -0.000000475 0.000000212 26 6 0.000000902 -0.000000587 0.000000059 27 6 0.000001577 -0.000000691 0.000000265 28 6 0.000002446 -0.000000603 0.000000655 29 6 0.000002661 -0.000000480 0.000000794 30 6 0.000001990 -0.000000393 0.000000592 31 6 0.000003136 -0.000000687 0.000000895 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002572 -0.000000641 -0.000001344 34 1 -0.000001918 0.000001421 -0.000000039 35 1 -0.000000203 0.000002658 0.000001257 36 1 0.000000703 -0.000000188 0.000000177 37 1 -0.000000846 -0.000000417 -0.000000545 38 1 0.000000225 -0.000000638 -0.000000236 39 1 0.000001403 -0.000000774 0.000000164 40 1 0.000003348 -0.000000439 0.000001100 41 1 0.000002154 -0.000000301 0.000000695 42 1 -0.000000001 -0.000001091 -0.000000548 43 1 -0.000000886 -0.000001385 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001150 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 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= 5.78D-11 DEPred=-2.69D-12 R=-2.15D+01 Trust test=-2.15D+01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.73102275D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 -0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31452 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06404 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.330017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233530 5.343869 7.762154 2 9 0 -0.194137 7.364220 1.411642 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755031 5.899292 5.089552 5 1 0 1.811850 5.708089 5.018057 6 7 0 4.878220 6.224138 1.533838 7 7 0 4.822155 8.232169 2.564843 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130809 9.169709 15.926183 11 6 0 4.928108 7.576310 1.427614 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346068 3.235619 17 6 0 0.554574 8.056640 2.294450 18 6 0 0.537563 9.448276 2.270508 19 6 0 1.343655 10.155484 3.146261 20 6 0 2.095171 9.442865 4.036696 21 6 0 2.586651 7.821012 6.499979 22 6 0 2.230697 7.104948 7.620885 23 6 0 1.795476 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083638 6.438358 12.146933 27 6 0 0.720997 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744418 9.176052 12.536863 30 6 0 1.106484 8.695392 11.293632 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052643 8.090690 0.489253 33 1 0 4.634911 5.108477 3.351431 34 1 0 1.258516 6.267438 3.203575 35 1 0 -0.148506 9.934284 1.583058 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646888 4.628551 9.985835 38 1 0 1.216634 5.374965 12.012065 39 1 0 0.571512 6.221785 14.214443 40 1 0 0.611022 10.235974 12.695435 41 1 0 1.258783 9.376373 10.469775 42 1 0 4.715252 8.544903 5.033080 43 1 0 5.022908 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303898 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626541 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556811 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850641 8.384961 7.272604 7.203086 27 C 6.038812 12.026945 9.400578 8.610376 8.532680 28 C 6.743293 12.239115 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548015 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057743 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877333 8.762896 7.110750 7.027190 39 H 6.720497 12.876455 10.421465 9.388045 9.293860 40 H 7.134599 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391992 5.925741 6.578423 6.594196 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905049 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138337 3.715570 3.436121 5.578505 12.897950 17 C 4.757153 4.279739 4.388882 6.619448 13.694262 18 C 5.457018 4.463549 4.867877 6.859762 13.674859 19 C 5.527073 4.017106 4.465789 6.152012 12.902411 20 C 4.936584 3.326946 3.467593 5.038952 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440274 3.704945 4.818495 27 C 12.587317 11.656080 10.704382 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784573 13.123191 35 H 6.247845 5.344957 5.864171 7.792326 14.363500 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507778 9.416232 4.059949 5.615693 39 H 13.391993 12.562753 11.560982 5.803239 3.480454 40 H 12.604962 11.152478 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096103 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011095 8.102649 7.267930 8.220964 27 C 12.702961 11.331434 9.338060 8.525687 9.415432 28 C 12.949200 11.759846 9.599945 8.809922 9.569904 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430291 9.852463 8.139248 7.309608 8.353234 39 H 13.576363 12.119836 10.213313 9.408431 10.341698 40 H 12.356166 11.481124 9.143452 8.407708 8.940531 41 H 9.922945 9.026637 6.719729 5.935913 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627416 8.222206 7.786731 6.640634 24 C 6.543792 7.632540 7.996977 7.391723 6.289237 25 C 7.848484 8.849801 9.096236 8.427992 7.404187 26 C 8.959504 9.998508 10.339321 9.741495 8.707824 27 C 10.184027 11.161033 11.412167 10.768729 9.792245 28 C 10.425581 11.301444 11.383108 10.643800 9.750550 29 C 9.494488 10.305152 10.272046 9.460538 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612901 12.634182 11.874109 11.033893 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491310 9.164421 8.798790 7.666214 38 H 8.995269 10.102561 10.580687 10.073330 8.995896 39 H 11.058746 12.060398 12.372104 11.771782 10.783479 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513686 8.311049 8.231240 7.365330 6.487563 42 H 4.061011 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939752 11.272959 33 H 4.633204 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240413 6.583540 7.951018 35 H 6.010251 7.079626 9.171231 8.915233 9.955946 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840706 11.518352 33 H 9.578151 10.928653 11.474390 10.772802 9.401825 34 H 8.946700 10.225813 10.607211 9.789515 8.447905 35 H 11.195317 12.224243 12.143862 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260330 9.410272 9.523973 8.513086 7.227750 43 H 7.752973 9.007006 9.373231 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352891 5.625584 7.021156 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098559 38 H 4.566918 12.444489 9.314623 8.853686 11.463646 39 H 2.665394 14.558646 11.651424 11.032374 13.185331 40 H 2.667071 13.165148 11.392688 10.308441 11.142389 41 H 4.583000 10.754403 8.960134 7.903363 9.014736 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749327 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425857 10.337547 8.855288 43 H 3.371978 6.051333 7.701048 9.821668 9.108219 41 42 43 41 H 0.000000 42 H 6.495859 0.000000 43 H 6.739916 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758181847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406265512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2896 1245. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000238 -0.000000533 2 9 -0.000001808 0.000002717 0.000000656 3 9 0.000000895 -0.000000010 0.000000347 4 8 -0.000001566 0.000000066 -0.000000583 5 1 -0.000001710 0.000000657 -0.000000333 6 7 -0.000002450 -0.000000341 -0.000001174 7 7 -0.000000934 -0.000000590 -0.000000656 8 7 -0.000001268 -0.000000723 -0.000000870 9 7 0.000000647 -0.000000281 0.000000087 10 7 0.000003695 -0.000000758 0.000001068 11 6 -0.000001676 -0.000000357 -0.000000860 12 6 -0.000002168 -0.000000558 -0.000001111 13 6 -0.000000686 -0.000000889 -0.000000695 14 6 -0.000000711 -0.000000016 -0.000000307 15 6 -0.000000536 0.000000673 0.000000169 16 6 -0.000001254 0.000001414 0.000000207 17 6 -0.000001132 0.000002082 0.000000594 18 6 -0.000000293 0.000002057 0.000000938 19 6 0.000000388 0.000001425 0.000000844 20 6 0.000000237 0.000000715 0.000000466 21 6 0.000000018 -0.000000163 -0.000000101 22 6 -0.000000076 -0.000000217 -0.000000105 23 6 -0.000000490 -0.000000364 -0.000000416 24 6 0.000000411 -0.000000377 0.000000000 25 6 0.000001109 -0.000000443 0.000000200 26 6 0.000000899 -0.000000596 0.000000049 27 6 0.000001552 -0.000000659 0.000000288 28 6 0.000002455 -0.000000626 0.000000649 29 6 0.000002672 -0.000000477 0.000000816 30 6 0.000002007 -0.000000416 0.000000575 31 6 0.000003130 -0.000000693 0.000000893 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001336 34 1 -0.000001926 0.000001425 -0.000000035 35 1 -0.000000211 0.000002654 0.000001263 36 1 0.000000693 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000420 -0.000000546 38 1 0.000000214 -0.000000643 -0.000000238 39 1 0.000001395 -0.000000775 0.000000157 40 1 0.000003356 -0.000000436 0.000001101 41 1 0.000002162 -0.000000298 0.000000703 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000871 -0.000001380 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 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= -9.09D-13 DEPred=-2.33D-12 R= 3.90D-01 Trust test= 3.90D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.91759908D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 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0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 -0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 -0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31452 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00002 -0.00002 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 -0.00002 -0.00002 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00002 -0.00002 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.607294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233539 5.343869 7.762155 2 9 0 -0.194143 7.364209 1.411651 3 9 0 2.990887 10.101070 4.849362 4 8 0 2.755040 5.899291 5.089553 5 1 0 1.811859 5.708085 5.018060 6 7 0 4.878221 6.224144 1.533834 7 7 0 4.822151 8.232175 2.564840 8 7 0 4.703249 7.230541 3.464208 9 7 0 1.900220 7.716738 8.766761 10 7 0 -0.130818 9.169711 15.926178 11 6 0 4.928104 7.576316 1.427611 12 6 0 4.727046 6.045461 2.830639 13 6 0 4.437068 7.514198 4.849668 14 6 0 2.941342 7.292353 5.172518 15 6 0 2.057298 8.057100 4.145941 16 6 0 1.276686 7.346062 3.235623 17 6 0 0.554569 8.056632 2.294457 18 6 0 0.537553 9.448268 2.270515 19 6 0 1.343646 10.155478 3.146264 20 6 0 2.095167 9.442862 4.036697 21 6 0 2.586656 7.821012 6.499980 22 6 0 2.230703 7.104948 7.620886 23 6 0 1.795483 5.502637 9.373625 24 6 0 1.660190 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083612 6.438356 12.146925 27 6 0 0.720968 6.909010 13.395069 28 6 0 0.549529 8.281512 13.593653 29 6 0 0.744442 9.176055 12.536867 30 6 0 1.106510 8.695394 11.293637 31 6 0 0.174142 8.771630 14.881318 32 1 0 5.052636 8.090696 0.489249 33 1 0 4.634920 5.108482 3.351428 34 1 0 1.258518 6.267432 3.203580 35 1 0 -0.148520 9.934273 1.583067 36 1 0 2.594659 8.895070 6.619307 37 1 0 1.646897 4.628550 9.985836 38 1 0 1.216587 5.374961 12.012053 39 1 0 0.571462 6.221783 14.214429 40 1 0 0.611065 10.235979 12.695444 41 1 0 1.258830 9.376376 10.469785 42 1 0 4.715253 8.544908 5.033077 43 1 0 5.022915 6.850466 5.482027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092554 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800094 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200342 5.439238 4.154102 4.669981 7 N 6.485007 5.219810 3.473519 4.011169 4.631542 8 N 5.303900 5.311809 3.618117 2.865222 3.618351 9 N 2.598239 7.655604 4.713874 4.189951 4.253851 10 N 9.320865 14.626529 11.545923 11.681450 11.607924 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570427 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041214 2.343191 3.623907 2.777721 2.479206 17 C 6.330383 1.348839 4.079573 4.160379 3.809786 18 C 7.062618 2.369879 3.618764 5.045737 4.812674 19 C 6.726808 3.628342 2.370001 4.887078 4.847901 20 C 5.540752 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670960 4.151623 2.852400 2.983515 23 C 1.677479 8.415290 6.560757 4.408102 4.360439 24 C 2.557224 8.556804 6.030003 4.879617 4.868851 25 C 3.983334 9.784021 7.036721 6.335832 6.300106 26 C 4.663308 10.850621 8.384963 7.272604 7.203080 27 C 6.038812 12.026926 9.400579 8.610376 8.532675 28 C 6.743294 12.239105 9.259247 9.102691 9.041947 29 C 6.300868 11.310799 8.062252 8.381060 8.348572 30 C 4.997427 10.055715 6.859700 7.001892 6.986014 31 C 8.165363 13.548004 10.504362 10.525684 10.457116 32 H 8.269675 5.376551 5.225226 5.589633 6.057194 33 H 5.027579 5.671938 5.465581 2.679628 3.332695 34 H 4.752288 2.554243 4.517353 2.435569 1.977724 35 H 8.057738 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186398 7.624837 5.178450 5.086394 38 H 4.369988 10.877306 8.762899 7.110750 7.027180 39 H 6.720497 12.876429 10.421467 9.388045 9.293852 40 H 7.134599 11.671307 8.200168 9.014048 8.993662 41 H 4.954032 9.392004 5.925737 6.578424 6.594202 42 H 4.883997 6.213771 2.329984 3.293162 4.059247 43 H 3.905053 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521160 14.280625 13.506639 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344021 6.783926 14.312684 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.636000 12.033277 16 C 4.138338 3.715572 3.436122 5.578501 12.897944 17 C 4.757156 4.279741 4.388883 6.619443 13.694252 18 C 5.457020 4.463551 4.867878 6.859757 13.674848 19 C 5.527074 4.017107 4.465790 6.152008 12.902402 20 C 4.936583 3.326946 3.467593 5.038949 12.099148 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838102 1.340349 8.877945 23 C 8.454950 7.935405 6.808963 2.298151 7.752033 24 C 8.845134 7.970456 6.993356 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273094 10.440825 9.440282 3.704946 4.818495 27 C 12.587322 11.656085 10.704389 4.843996 3.498975 28 C 12.977272 11.827614 10.998345 5.044029 2.586975 29 C 12.118938 10.814803 10.088128 4.204656 3.500507 30 C 10.751122 9.498024 8.739696 2.823623 4.818340 31 C 14.379617 13.175380 12.378941 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047426 34 H 3.986499 4.119185 3.586318 5.784570 13.123185 35 H 6.247848 5.344959 5.864173 7.792320 14.363485 36 H 6.181467 4.673313 4.143845 2.546030 9.701624 37 H 9.188237 8.839657 7.657890 3.329748 7.685707 38 H 11.132015 10.507788 9.416244 4.059951 5.615693 39 H 13.392001 12.562762 11.560992 5.803239 3.480454 40 H 12.604958 11.152471 10.535385 4.841802 3.482092 41 H 10.143361 8.746120 8.096094 2.462940 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938779 43 H 4.000180 3.234101 2.078037 4.614231 11.875191 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484410 4.662817 4.679438 3.816287 2.384573 18 C 4.846816 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504607 3.565835 2.556293 3.607202 23 C 8.789346 7.190228 5.611643 4.708012 5.824303 24 C 8.969821 7.610225 5.670957 4.773294 5.745911 25 C 10.326079 9.035676 6.991299 6.140951 7.020059 26 C 11.444596 10.011102 8.102658 7.267931 8.220958 27 C 12.702966 11.331440 9.338068 8.525687 9.415426 28 C 12.949201 11.759849 9.599948 8.809922 9.569901 29 C 11.978221 10.948635 8.688515 7.912543 8.566405 30 C 10.639332 9.578766 7.349324 6.542417 7.238852 31 C 14.318910 13.167376 10.972132 10.203257 10.922690 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996214 34 H 4.281717 3.495574 3.790410 2.785512 2.174627 35 H 5.599664 6.360066 6.128219 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917814 6.518607 5.651500 6.784376 38 H 11.430299 9.852474 8.139262 7.309611 8.353226 39 H 13.576370 12.119845 10.213325 9.408433 10.341690 40 H 12.356160 11.481120 9.143445 8.407707 8.940532 41 H 9.922938 9.026631 6.719719 5.935911 6.509151 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664449 6.081478 5.487700 4.281428 23 C 6.429808 7.627410 8.222200 7.786726 6.640631 24 C 6.543787 7.632534 7.996970 7.391718 6.289234 25 C 7.848479 8.849793 9.096227 8.427986 7.404184 26 C 8.959493 9.998492 10.339305 9.741484 8.707819 27 C 10.184015 11.161018 11.412150 10.768718 9.792239 28 C 10.425575 11.301435 11.383098 10.643792 9.750546 29 C 9.494488 10.305151 10.272044 9.460536 8.610955 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784314 12.612892 12.634171 11.874101 11.033889 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037067 5.143738 6.065519 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854820 4.842490 3.900729 2.686902 37 H 7.286103 8.491304 9.164415 8.798786 7.666211 38 H 8.995253 10.102540 10.580666 10.073316 8.995889 39 H 11.058731 12.060378 12.372084 11.771767 10.783472 40 H 9.913772 10.627007 10.454905 9.577577 8.820742 41 H 7.513693 8.311059 8.231248 7.365334 6.487565 42 H 4.061012 5.004972 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092595 4.157214 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211353 32 H 6.502513 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669679 7.266768 8.715781 34 H 3.878635 4.599910 6.240409 6.583535 7.951013 35 H 6.010249 7.079622 9.171224 8.915225 9.955936 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184109 4.827384 2.704205 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936772 6.178812 5.902698 4.610800 3.394531 41 H 4.465606 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865647 6.051515 5.869766 7.065001 43 H 2.813103 3.526461 5.232351 5.432888 6.754623 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425168 13.664549 13.857842 12.840703 11.518349 33 H 9.578159 10.928661 11.474394 10.772802 9.401824 34 H 8.946689 10.225802 10.607206 9.789515 8.447906 35 H 11.195297 12.224222 12.143849 11.016261 9.869401 36 H 6.234843 7.305211 7.293869 6.206431 4.909564 37 H 2.874543 4.204844 5.250209 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260340 9.410281 9.523975 8.513082 7.227744 43 H 7.752987 9.007020 9.373236 8.572308 7.246847 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894013 4.154534 0.000000 34 H 11.992350 5.008713 3.572829 0.000000 35 H 13.352877 5.625588 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666333 7.292049 6.988259 10.098551 38 H 4.566917 12.444497 9.314636 8.853669 11.463620 39 H 2.665394 14.558651 11.651435 11.032359 13.185305 40 H 2.667071 13.165142 11.392685 10.308445 11.142393 41 H 4.583000 10.754396 8.960129 7.903371 9.014746 42 H 10.847163 4.578919 3.826672 4.525811 6.122842 43 H 10.749332 5.144598 2.779298 4.438685 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585739 2.201784 0.000000 39 H 8.302149 4.644993 2.446172 0.000000 40 H 6.530860 6.313334 4.946026 4.292162 0.000000 41 H 4.103935 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425873 10.337560 8.855278 43 H 3.371978 6.051338 7.701071 9.821687 9.108211 41 42 43 41 H 0.000000 42 H 6.495845 0.000000 43 H 6.739903 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355838 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758766256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406849937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3191 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3191 992. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001082 -0.000000251 -0.000000571 2 9 -0.000001806 0.000002729 0.000000670 3 9 0.000000875 -0.000000011 0.000000340 4 8 -0.000001573 0.000000082 -0.000000578 5 1 -0.000001707 0.000000663 -0.000000344 6 7 -0.000002461 -0.000000373 -0.000001129 7 7 -0.000000935 -0.000000553 -0.000000656 8 7 -0.000001259 -0.000000701 -0.000000845 9 7 0.000000637 -0.000000283 0.000000130 10 7 0.000003692 -0.000000758 0.000001075 11 6 -0.000001674 -0.000000369 -0.000000831 12 6 -0.000002171 -0.000000589 -0.000001175 13 6 -0.000000658 -0.000000872 -0.000000723 14 6 -0.000000702 -0.000000086 -0.000000308 15 6 -0.000000578 0.000000758 0.000000122 16 6 -0.000001272 0.000001397 0.000000215 17 6 -0.000001115 0.000002049 0.000000604 18 6 -0.000000289 0.000002096 0.000000936 19 6 0.000000409 0.000001352 0.000000869 20 6 0.000000250 0.000000733 0.000000459 21 6 0.000000013 -0.000000153 -0.000000053 22 6 -0.000000075 -0.000000202 -0.000000157 23 6 -0.000000520 -0.000000360 -0.000000356 24 6 0.000000423 -0.000000367 -0.000000041 25 6 0.000001111 -0.000000470 0.000000211 26 6 0.000000901 -0.000000588 0.000000060 27 6 0.000001572 -0.000000682 0.000000269 28 6 0.000002446 -0.000000605 0.000000656 29 6 0.000002662 -0.000000483 0.000000800 30 6 0.000001992 -0.000000395 0.000000591 31 6 0.000003139 -0.000000691 0.000000885 32 1 -0.000001650 -0.000000214 -0.000000758 33 1 -0.000002572 -0.000000641 -0.000001343 34 1 -0.000001919 0.000001422 -0.000000040 35 1 -0.000000206 0.000002656 0.000001257 36 1 0.000000702 -0.000000192 0.000000177 37 1 -0.000000846 -0.000000418 -0.000000544 38 1 0.000000224 -0.000000639 -0.000000237 39 1 0.000001402 -0.000000774 0.000000163 40 1 0.000003349 -0.000000439 0.000001100 41 1 0.000002155 -0.000000301 0.000000697 42 1 0.000000001 -0.000001092 -0.000000549 43 1 -0.000000885 -0.000001384 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= 1.09D-11 DEPred=-1.61D-12 R=-6.79D+00 Trust test=-6.79D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.43388644D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 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0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21061 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10147 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08794 0.00000 0.00000 0.00002 0.00002 -3.08792 D80 0.05471 0.00000 0.00000 0.00002 0.00002 0.05473 D81 0.06404 0.00000 0.00000 0.00002 0.00002 0.06406 D82 -3.07649 0.00000 0.00000 0.00002 0.00002 -3.07647 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.230854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.343869 7.762154 2 9 0 -0.194138 7.364218 1.411643 3 9 0 2.990890 10.101070 4.849364 4 8 0 2.755032 5.899292 5.089552 5 1 0 1.811851 5.708088 5.018057 6 7 0 4.878220 6.224139 1.533837 7 7 0 4.822154 8.232170 2.564843 8 7 0 4.703248 7.230537 3.464211 9 7 0 1.900217 7.716739 8.766761 10 7 0 -0.130810 9.169709 15.926182 11 6 0 4.928107 7.576311 1.427614 12 6 0 4.727042 6.045456 2.830642 13 6 0 4.437065 7.514194 4.849671 14 6 0 2.941338 7.292353 5.172518 15 6 0 2.057298 8.057102 4.145939 16 6 0 1.276686 7.346067 3.235619 17 6 0 0.554574 8.056639 2.294451 18 6 0 0.537562 9.448275 2.270509 19 6 0 1.343654 10.155483 3.146261 20 6 0 2.095171 9.442864 4.036696 21 6 0 2.586652 7.821012 6.499979 22 6 0 2.230698 7.104948 7.620886 23 6 0 1.795477 5.502638 9.373625 24 6 0 1.660187 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083635 6.438358 12.146932 27 6 0 0.720993 6.909010 13.395076 28 6 0 0.549532 8.281511 13.593655 29 6 0 0.744420 9.176053 12.536864 30 6 0 1.106487 8.695392 11.293632 31 6 0 0.174148 8.771629 14.881321 32 1 0 5.052642 8.090691 0.489253 33 1 0 4.634912 5.108478 3.351430 34 1 0 1.258516 6.267437 3.203576 35 1 0 -0.148508 9.934282 1.583059 36 1 0 2.594657 8.895070 6.619307 37 1 0 1.646889 4.628551 9.985835 38 1 0 1.216628 5.374964 12.012063 39 1 0 0.571506 6.221785 14.214441 40 1 0 0.611027 10.235975 12.695436 41 1 0 1.258788 9.376373 10.469776 42 1 0 4.715252 8.544903 5.033079 43 1 0 5.022909 6.850460 5.482030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092558 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800095 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200339 5.439239 4.154102 4.669980 7 N 6.485006 5.219808 3.473521 4.011169 4.631542 8 N 5.303898 5.311807 3.618118 2.865221 3.618351 9 N 2.598239 7.655609 4.713873 4.189950 4.253852 10 N 9.320865 14.626539 11.545924 11.681450 11.607925 11 C 7.236776 5.126659 4.672857 4.576510 5.108091 12 C 5.570424 5.288733 4.851542 3.002143 3.660183 13 C 4.248345 5.769798 2.963671 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330387 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726810 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816581 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983515 23 C 1.677479 8.415296 6.560757 4.408101 4.360441 24 C 2.557224 8.556810 6.030002 4.879617 4.868852 25 C 3.983333 9.784029 7.036721 6.335832 6.300108 26 C 4.663308 10.850638 8.384962 7.272604 7.203085 27 C 6.038812 12.026942 9.400578 8.610376 8.532679 28 C 6.743293 12.239114 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859701 7.001892 6.986012 31 C 8.165362 13.548014 10.504362 10.525684 10.457118 32 H 8.269674 5.376548 5.225229 5.589633 6.057194 33 H 5.027576 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057742 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186404 7.624837 5.178450 5.086396 38 H 4.369987 10.877330 8.762896 7.110750 7.027188 39 H 6.720497 12.876452 10.421466 9.388045 9.293859 40 H 7.134599 11.671301 8.200171 9.014048 8.993658 41 H 4.954032 9.391993 5.925740 6.578423 6.594196 42 H 4.883995 6.213770 2.329985 3.293162 4.059247 43 H 3.905049 6.636986 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521159 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204862 1.344021 6.783924 14.312682 13 C 3.585194 2.425741 1.439032 4.671212 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033280 16 C 4.138337 3.715571 3.436121 5.578504 12.897949 17 C 4.757153 4.279739 4.388882 6.619447 13.694260 18 C 5.457018 4.463550 4.867877 6.859762 13.674857 19 C 5.527073 4.017106 4.465789 6.152012 12.902410 20 C 4.936584 3.326946 3.467593 5.038951 12.099153 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935404 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271310 8.354485 2.431122 5.370319 26 C 11.273089 10.440820 9.440275 3.704945 4.818495 27 C 12.587318 11.656081 10.704383 4.843996 3.498975 28 C 12.977270 11.827614 10.998343 5.044029 2.586975 29 C 12.118939 10.814806 10.088131 4.204657 3.500507 30 C 10.751124 9.498027 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378939 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603589 14.047423 34 H 3.986496 4.119183 3.586317 5.784573 13.123191 35 H 6.247846 5.344957 5.864171 7.792326 14.363498 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188235 8.839655 7.657888 3.329748 7.685705 38 H 11.132007 10.507779 9.416233 4.059950 5.615693 39 H 13.391994 12.562754 11.560983 5.803239 3.480454 40 H 12.604962 11.152478 10.535391 4.841803 3.482092 41 H 10.143366 8.746128 8.096102 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938777 43 H 4.000180 3.234101 2.078037 4.614228 11.875186 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081026 3.709522 3.552664 2.554511 1.394133 17 C 4.484408 4.662816 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607203 23 C 8.789345 7.190226 5.611640 4.708012 5.824306 24 C 8.969820 7.610223 5.670955 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020061 26 C 11.444592 10.011096 8.102650 7.267930 8.220963 27 C 12.702962 11.331434 9.338061 8.525687 9.415432 28 C 12.949200 11.759846 9.599946 8.809922 9.569904 29 C 11.978223 10.948637 8.688517 7.912544 8.566406 30 C 10.639335 9.578767 7.349328 6.542418 7.238851 31 C 14.318909 13.167374 10.972129 10.203257 10.922693 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495572 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842755 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917812 6.518605 5.651500 6.784378 38 H 11.430292 9.852464 8.139250 7.309609 8.353233 39 H 13.576364 12.119837 10.213315 9.408432 10.341697 40 H 12.356165 11.481123 9.143451 8.407708 8.940531 41 H 9.922944 9.026636 6.719728 5.935912 6.509148 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676679 4.973447 4.271091 2.989937 22 C 4.494311 5.664452 6.081482 5.487702 4.281429 23 C 6.429812 7.627415 8.222205 7.786730 6.640633 24 C 6.543791 7.632539 7.996976 7.391722 6.289237 25 C 7.848483 8.849800 9.096234 8.427991 7.404187 26 C 8.959503 9.998506 10.339319 9.741494 8.707824 27 C 10.184025 11.161031 11.412164 10.768727 9.792245 28 C 10.425580 11.301443 11.383107 10.643798 9.750550 29 C 9.494488 10.305151 10.272046 9.460538 8.610956 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784320 12.612900 12.634180 11.874108 11.033893 32 H 4.728091 4.846909 5.040026 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286107 8.491309 9.164420 8.798790 7.666213 38 H 8.995267 10.102558 10.580684 10.073328 8.995895 39 H 11.058744 12.060395 12.372102 11.771780 10.783478 40 H 9.913768 10.627003 10.454902 9.577576 8.820742 41 H 7.513687 8.311050 8.231240 7.365330 6.487564 42 H 4.061011 5.004971 5.089300 4.185896 2.943457 43 H 4.396154 5.619747 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810159 9.939752 11.272959 33 H 4.633204 5.290972 6.669676 7.266765 8.715778 34 H 3.878636 4.599912 6.240413 6.583539 7.951017 35 H 6.010250 7.079625 9.171230 8.915232 9.955945 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933655 38 H 6.184107 4.827383 2.704205 2.736321 2.159465 39 H 8.132113 6.856228 5.044679 4.638559 3.393253 40 H 6.936773 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232346 5.432883 6.754619 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446477 3.707638 32 H 12.425164 13.664546 13.857842 12.840705 11.518352 33 H 9.578152 10.928654 11.474391 10.772802 9.401825 34 H 8.946699 10.225812 10.607210 9.789515 8.447905 35 H 11.195314 12.224240 12.143860 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206432 4.909566 37 H 2.874543 4.204843 5.250208 5.291689 4.305992 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260331 9.410273 9.523973 8.513086 7.227749 43 H 7.752975 9.007008 9.373231 8.572311 7.246851 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894009 4.154534 0.000000 34 H 11.992355 5.008712 3.572827 0.000000 35 H 13.352889 5.625585 7.021156 4.248711 0.000000 36 H 8.610167 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292046 6.988263 10.098558 38 H 4.566918 12.444490 9.314625 8.853684 11.463643 39 H 2.665394 14.558646 11.651426 11.032372 13.185328 40 H 2.667071 13.165148 11.392687 10.308441 11.142389 41 H 4.583000 10.754402 8.960133 7.903363 9.014737 42 H 10.847161 4.578919 3.826672 4.525810 6.122840 43 H 10.749328 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585737 2.201785 0.000000 39 H 8.302148 4.644992 2.446172 0.000000 40 H 6.530862 6.313332 4.946026 4.292162 0.000000 41 H 4.103939 4.788177 4.288554 4.944320 2.472261 42 H 2.671265 7.020147 8.425859 10.337549 8.855287 43 H 3.371978 6.051334 7.701051 9.821671 9.108218 41 42 43 41 H 0.000000 42 H 6.495857 0.000000 43 H 6.739915 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355840 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758247307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406330974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2629 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3436 1156. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001088 -0.000000250 -0.000000579 2 9 -0.000001799 0.000002728 0.000000676 3 9 0.000000923 0.000000002 0.000000367 4 8 -0.000001542 0.000000079 -0.000000581 5 1 -0.000001734 0.000000653 -0.000000334 6 7 -0.000002450 -0.000000344 -0.000001178 7 7 -0.000000938 -0.000000596 -0.000000646 8 7 -0.000001265 -0.000000712 -0.000000874 9 7 0.000000639 -0.000000216 0.000000100 10 7 0.000003703 -0.000000770 0.000001037 11 6 -0.000001676 -0.000000357 -0.000000857 12 6 -0.000002169 -0.000000553 -0.000001107 13 6 -0.000000687 -0.000000899 -0.000000717 14 6 -0.000000674 -0.000000032 -0.000000368 15 6 -0.000000556 0.000000704 0.000000157 16 6 -0.000001276 0.000001395 0.000000194 17 6 -0.000001107 0.000002162 0.000000597 18 6 -0.000000215 0.000002194 0.000001022 19 6 0.000000350 0.000001059 0.000000815 20 6 0.000000148 0.000000862 0.000000373 21 6 0.000000036 -0.000000145 -0.000000145 22 6 -0.000000092 -0.000000269 -0.000000069 23 6 -0.000000503 -0.000000375 -0.000000371 24 6 0.000000407 -0.000000413 0.000000027 25 6 0.000001105 -0.000000433 0.000000211 26 6 0.000000898 -0.000000597 0.000000044 27 6 0.000001559 -0.000000719 0.000000274 28 6 0.000002465 -0.000000643 0.000000612 29 6 0.000002683 -0.000000442 0.000000768 30 6 0.000002013 -0.000000421 0.000000561 31 6 0.000003094 -0.000000643 0.000001020 32 1 -0.000001651 -0.000000218 -0.000000761 33 1 -0.000002577 -0.000000651 -0.000001336 34 1 -0.000001923 0.000001420 -0.000000034 35 1 -0.000000200 0.000002631 0.000001281 36 1 0.000000692 -0.000000149 0.000000187 37 1 -0.000000850 -0.000000433 -0.000000537 38 1 0.000000210 -0.000000645 -0.000000238 39 1 0.000001388 -0.000000775 0.000000167 40 1 0.000003357 -0.000000425 0.000001111 41 1 0.000002166 -0.000000298 0.000000705 42 1 0.000000007 -0.000001079 -0.000000543 43 1 -0.000000871 -0.000001386 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003703 RMS 0.000001152 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 0.000000029 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= -3.77D-11 DEPred=-1.23D-12 R= 3.07D+01 Trust test= 3.07D+01 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.02509473D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 -0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 -0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09249 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05558 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 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3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 -0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08631 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00004 -0.00004 -3.08796 D80 0.05473 -0.00000 0.00000 -0.00004 -0.00004 0.05470 D81 0.06406 -0.00000 0.00000 -0.00004 -0.00004 0.06402 D82 -3.07647 -0.00000 0.00000 -0.00004 -0.00004 -3.07651 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13647 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.759241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233547 5.343868 7.762157 2 9 0 -0.194149 7.364200 1.411660 3 9 0 2.990886 10.101070 4.849359 4 8 0 2.755048 5.899291 5.089554 5 1 0 1.811868 5.708082 5.018063 6 7 0 4.878221 6.224149 1.533830 7 7 0 4.822147 8.232180 2.564836 8 7 0 4.703251 7.230546 3.464205 9 7 0 1.900224 7.716738 8.766761 10 7 0 -0.130826 9.169714 15.926175 11 6 0 4.928100 7.576322 1.427607 12 6 0 4.727049 6.045466 2.830636 13 6 0 4.437072 7.514202 4.849666 14 6 0 2.941347 7.292353 5.172519 15 6 0 2.057298 8.057097 4.145943 16 6 0 1.276685 7.346058 3.235628 17 6 0 0.554564 8.056625 2.294463 18 6 0 0.537544 9.448261 2.270521 19 6 0 1.343638 10.155473 3.146268 20 6 0 2.095164 9.442859 4.036698 21 6 0 2.586661 7.821012 6.499980 22 6 0 2.230709 7.104947 7.620887 23 6 0 1.795488 5.502637 9.373626 24 6 0 1.660193 6.848033 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083590 6.438355 12.146920 27 6 0 0.720945 6.909009 13.395062 28 6 0 0.549526 8.281514 13.593651 29 6 0 0.744460 9.176058 12.536870 30 6 0 1.106530 8.695396 11.293640 31 6 0 0.174137 8.771632 14.881315 32 1 0 5.052628 8.090703 0.489245 33 1 0 4.634927 5.108487 3.351424 34 1 0 1.258520 6.267427 3.203585 35 1 0 -0.148533 9.934264 1.583076 36 1 0 2.594663 8.895069 6.619307 37 1 0 1.646904 4.628549 9.985837 38 1 0 1.216548 5.374958 12.012044 39 1 0 0.571421 6.221781 14.214419 40 1 0 0.611100 10.235983 12.695450 41 1 0 1.258867 9.376379 10.469793 42 1 0 4.715255 8.544912 5.033074 43 1 0 5.022921 6.850470 5.482023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092549 0.000000 3 F 5.629291 5.427033 0.000000 4 O 2.779076 4.936662 4.215241 0.000000 5 H 2.800092 4.446681 4.551580 0.965018 0.000000 6 N 6.823580 5.200345 5.439235 4.154103 4.669982 7 N 6.485009 5.219812 3.473516 4.011168 4.631541 8 N 5.303903 5.311811 3.618115 2.865222 3.618352 9 N 2.598239 7.655599 4.713875 4.189951 4.253850 10 N 9.320866 14.626518 11.545923 11.681450 11.607922 11 C 7.236780 5.126664 4.672851 4.576510 5.108091 12 C 5.570430 5.288738 4.851539 3.002144 3.660184 13 C 4.248350 5.769800 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524343 3.609076 2.354613 2.456295 2.517678 16 C 5.041211 2.343191 3.623907 2.777721 2.479205 17 C 6.330380 1.348839 4.079573 4.160379 3.809785 18 C 7.062615 2.369879 3.618764 5.045737 4.812673 19 C 6.726805 3.628341 2.370001 4.887077 4.847900 20 C 5.540751 4.056181 1.376945 3.755107 3.871937 21 C 2.802502 5.816579 2.843697 2.389700 2.694597 22 C 1.766739 6.670956 4.151624 2.852400 2.983513 23 C 1.677479 8.415283 6.560759 4.408102 4.360436 24 C 2.557224 8.556797 6.030004 4.879617 4.868849 25 C 3.983334 9.784013 7.036722 6.335833 6.300104 26 C 4.663309 10.850604 8.384965 7.272604 7.203075 27 C 6.038813 12.026909 9.400581 8.610376 8.532670 28 C 6.743294 12.239094 9.259247 9.102691 9.041945 29 C 6.300869 11.310797 8.062251 8.381061 8.348573 30 C 4.997427 10.055714 6.859699 7.001893 6.986015 31 C 8.165363 13.547993 10.504362 10.525685 10.457115 32 H 8.269677 5.376553 5.225223 5.589633 6.057194 33 H 5.027583 5.671941 5.465580 2.679629 3.332696 34 H 4.752285 2.554243 4.517353 2.435570 1.977724 35 H 8.057734 2.576178 4.533473 6.083353 5.788171 36 H 3.748005 6.102510 2.178106 3.367574 3.651525 37 H 2.408440 9.186391 7.624839 5.178451 5.086391 38 H 4.369988 10.877283 8.762902 7.110751 7.027172 39 H 6.720497 12.876407 10.421470 9.388045 9.293845 40 H 7.134599 11.671311 8.200166 9.014049 8.993665 41 H 4.954032 9.392012 5.925735 6.578425 6.594207 42 H 4.883999 6.213772 2.329984 3.293162 4.059247 43 H 3.905057 6.636987 3.885335 2.490386 3.439647 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963138 6.875113 6.017512 0.000000 10 N 15.521162 14.280626 13.506642 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438267 12 C 1.317758 2.204861 1.344020 6.783927 14.312687 13 C 3.585194 2.425741 1.439033 4.671215 12.095266 14 C 4.258238 3.349730 2.454886 3.765981 11.340364 15 C 4.259159 3.189818 2.854649 4.635998 12.033273 16 C 4.138340 3.715573 3.436124 5.578498 12.897937 17 C 4.757157 4.279742 4.388885 6.619438 13.694243 18 C 5.457021 4.463552 4.867880 6.859752 13.674838 19 C 5.527073 4.017106 4.465790 6.152004 12.902395 20 C 4.936582 3.326944 3.467592 5.038947 12.099144 21 C 5.697707 4.544427 3.747604 2.370731 9.902367 22 C 6.696072 5.792224 4.838104 1.340349 8.877945 23 C 8.454953 7.935408 6.808966 2.298151 7.752034 24 C 8.845136 7.970458 6.993359 1.333174 6.837658 25 C 10.265079 9.271312 8.354489 2.431122 5.370319 26 C 11.273100 10.440830 9.440289 3.704946 4.818495 27 C 12.587327 11.656090 10.704396 4.843996 3.498975 28 C 12.977274 11.827615 10.998348 5.044029 2.586976 29 C 12.118937 10.814800 10.088127 4.204656 3.500507 30 C 10.751121 9.498021 8.739694 2.823622 4.818340 31 C 14.379619 13.175381 12.378944 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603593 14.047431 34 H 3.986501 4.119186 3.586320 5.784566 13.123179 35 H 6.247850 5.344961 5.864175 7.792314 14.363472 36 H 6.181466 4.673311 4.143845 2.546030 9.701624 37 H 9.188240 8.839659 7.657893 3.329749 7.685708 38 H 11.132023 10.507797 9.416255 4.059952 5.615693 39 H 13.392008 12.562769 11.561001 5.803240 3.480454 40 H 12.604955 11.152465 10.535381 4.841801 3.482092 41 H 10.143357 8.746113 8.096088 2.462938 5.634364 42 H 4.202048 2.490266 2.046718 4.748756 11.938782 43 H 4.000180 3.234101 2.078037 4.614234 11.875197 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592251 2.540331 1.555710 0.000000 16 C 4.081028 3.709525 3.552666 2.554512 1.394133 17 C 4.484412 4.662819 4.679439 3.816288 2.384573 18 C 4.846817 5.426297 5.059534 4.341405 2.786072 19 C 4.738584 5.332847 4.409899 3.854325 2.431428 20 C 4.279818 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504609 3.565837 2.556293 3.607201 23 C 8.789349 7.190232 5.611647 4.708012 5.824301 24 C 8.969823 7.610228 5.670961 4.773295 5.745909 25 C 10.326080 9.035679 6.991302 6.140951 7.020056 26 C 11.444601 10.011109 8.102666 7.267933 8.220953 27 C 12.702970 11.331447 9.338076 8.525688 9.415421 28 C 12.949202 11.759852 9.599951 8.809922 9.569897 29 C 11.978219 10.948635 8.688513 7.912542 8.566404 30 C 10.639330 9.578765 7.349322 6.542416 7.238851 31 C 14.318911 13.167379 10.972135 10.203257 10.922687 32 H 1.077320 3.125877 4.441231 5.198838 4.727004 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281719 3.495576 3.790411 2.785512 2.174627 35 H 5.599666 6.360068 6.128220 5.423205 3.867523 36 H 5.842753 5.198206 2.903945 2.186798 2.666175 37 H 9.628027 7.917818 6.518610 5.651501 6.784373 38 H 11.430307 9.852485 8.139275 7.309613 8.353220 39 H 13.576376 12.119854 10.213335 9.408434 10.341684 40 H 12.356155 11.481117 9.143440 8.407705 8.940532 41 H 9.922933 9.026627 6.719711 5.935909 6.509153 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119969 2.786652 1.087950 2.150350 3.469291 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811633 2.398619 1.384510 0.000000 20 C 2.389184 2.707486 2.354908 1.365824 0.000000 21 C 3.549312 4.676677 4.973444 4.271089 2.989936 22 C 4.494307 5.664446 6.081475 5.487697 4.281427 23 C 6.429804 7.627405 8.222194 7.786722 6.640629 24 C 6.543783 7.632528 7.996964 7.391714 6.289232 25 C 7.848473 8.849786 9.096220 8.427980 7.404181 26 C 8.959483 9.998478 10.339292 9.741475 8.707814 27 C 10.184005 11.161004 11.412136 10.768708 9.792235 28 C 10.425569 11.301427 11.383089 10.643785 9.750542 29 C 9.494486 10.305149 10.272041 9.460533 8.610953 30 C 8.171978 9.038688 9.072333 8.280563 7.362018 31 C 11.784308 12.612883 12.634161 11.874093 11.033885 32 H 4.728093 4.846912 5.040029 5.007958 4.812415 33 H 4.037069 5.143740 6.065521 6.028826 5.070186 34 H 1.079259 2.126802 3.392361 3.889399 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854819 4.842489 3.900728 2.686902 37 H 7.286098 8.491298 9.164409 8.798781 7.666209 38 H 8.995239 10.102522 10.580648 10.073304 8.995884 39 H 11.058718 12.060360 12.372066 11.771755 10.783466 40 H 9.913774 10.627009 10.454906 9.577577 8.820742 41 H 7.513698 8.311065 8.231253 7.365337 6.487566 42 H 4.061013 5.004974 5.089303 4.185898 2.943458 43 H 4.396156 5.619748 6.097612 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515984 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551357 1.467598 0.000000 26 C 6.004905 4.716482 3.012229 2.499920 1.397113 27 C 7.201028 5.971506 4.393686 3.765445 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783345 29 C 6.455532 5.537628 4.960322 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606796 5.678706 4.211354 32 H 6.502512 7.732739 9.810162 9.939754 11.272961 33 H 4.633205 5.290977 6.669684 7.266772 8.715785 34 H 3.878634 4.599907 6.240404 6.583531 7.951008 35 H 6.010247 7.079618 9.171216 8.915217 9.955927 36 H 1.080695 2.083306 4.442247 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232108 2.933657 38 H 6.184112 4.827385 2.704204 2.736321 2.159465 39 H 8.132115 6.856230 5.044679 4.638559 3.393253 40 H 6.936770 6.178811 5.902699 4.610800 3.394531 41 H 4.465604 3.770960 4.061456 2.659496 2.142549 42 H 2.684540 3.865649 6.051518 5.869769 7.065004 43 H 2.813103 3.526464 5.232357 5.432893 6.754629 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707858 2.444854 1.428010 2.446478 3.707638 32 H 12.425172 13.664552 13.857842 12.840700 11.518346 33 H 9.578167 10.928669 11.474398 10.772803 9.401824 34 H 8.946678 10.225792 10.607200 9.789515 8.447907 35 H 11.195281 12.224205 12.143837 11.016257 9.869399 36 H 6.234845 7.305212 7.293868 6.206429 4.909562 37 H 2.874543 4.204844 5.250211 5.291693 4.305995 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401511 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260349 9.410289 9.523978 8.513079 7.227740 43 H 7.753000 9.007032 9.373242 8.572307 7.246845 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894017 4.154534 0.000000 34 H 11.992344 5.008715 3.572832 0.000000 35 H 13.352865 5.625590 7.021159 4.248710 0.000000 36 H 8.610167 6.653289 5.401846 4.511866 5.828265 37 H 6.580265 10.666335 7.292054 6.988254 10.098544 38 H 4.566917 12.444503 9.314647 8.853655 11.463599 39 H 2.665394 14.558656 11.651445 11.032346 13.185283 40 H 2.667071 13.165137 11.392683 10.308447 11.142394 41 H 4.583000 10.754390 8.960126 7.903376 9.014751 42 H 10.847166 4.578920 3.826672 4.525813 6.122844 43 H 10.749338 5.144598 2.779298 4.438686 7.173250 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585742 2.201783 0.000000 39 H 8.302151 4.644993 2.446171 0.000000 40 H 6.530857 6.313336 4.946026 4.292162 0.000000 41 H 4.103931 4.788181 4.288554 4.944320 2.472261 42 H 2.671264 7.020152 8.425887 10.337572 8.855271 43 H 3.371978 6.051344 7.701090 9.821703 9.108205 41 42 43 41 H 0.000000 42 H 6.495834 0.000000 43 H 6.739893 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355836 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0759090003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0407173695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2851. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1893 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3170 985. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001091 -0.000000234 -0.000000532 2 9 -0.000001825 0.000002712 0.000000645 3 9 0.000000868 -0.000000007 0.000000343 4 8 -0.000001604 0.000000097 -0.000000579 5 1 -0.000001674 0.000000670 -0.000000349 6 7 -0.000002465 -0.000000378 -0.000001109 7 7 -0.000000931 -0.000000527 -0.000000669 8 7 -0.000001257 -0.000000699 -0.000000838 9 7 0.000000631 -0.000000359 0.000000161 10 7 0.000003685 -0.000000751 0.000001097 11 6 -0.000001673 -0.000000382 -0.000000818 12 6 -0.000002171 -0.000000612 -0.000001204 13 6 -0.000000651 -0.000000849 -0.000000699 14 6 -0.000000750 -0.000000136 -0.000000273 15 6 -0.000000557 0.000000769 0.000000137 16 6 -0.000001251 0.000001399 0.000000232 17 6 -0.000001127 0.000001952 0.000000615 18 6 -0.000000367 0.000001997 0.000000846 19 6 0.000000476 0.000001678 0.000000929 20 6 0.000000297 0.000000583 0.000000508 21 6 -0.000000008 -0.000000162 0.000000037 22 6 -0.000000052 -0.000000153 -0.000000234 23 6 -0.000000516 -0.000000349 -0.000000379 24 6 0.000000435 -0.000000308 -0.000000099 25 6 0.000001114 -0.000000492 0.000000209 26 6 0.000000906 -0.000000574 0.000000044 27 6 0.000001575 -0.000000655 0.000000274 28 6 0.000002442 -0.000000595 0.000000664 29 6 0.000002652 -0.000000500 0.000000823 30 6 0.000001988 -0.000000405 0.000000604 31 6 0.000003163 -0.000000719 0.000000812 32 1 -0.000001650 -0.000000214 -0.000000755 33 1 -0.000002572 -0.000000634 -0.000001347 34 1 -0.000001921 0.000001430 -0.000000044 35 1 -0.000000223 0.000002678 0.000001229 36 1 0.000000708 -0.000000235 0.000000169 37 1 -0.000000841 -0.000000398 -0.000000558 38 1 0.000000228 -0.000000631 -0.000000233 39 1 0.000001407 -0.000000771 0.000000162 40 1 0.000003345 -0.000000448 0.000001097 41 1 0.000002148 -0.000000302 0.000000696 42 1 -0.000000001 -0.000001104 -0.000000556 43 1 -0.000000890 -0.000001383 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003685 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000030 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= 3.64D-11 DEPred=-4.76D-12 R=-7.64D+00 Trust test=-7.64D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.12372032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 -0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 -0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 -0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 -0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 -0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 -0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 -0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 -0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 -0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 -0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 -0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A62 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 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0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 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1.01771 -0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00001 0.00001 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00001 0.00001 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 -0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04432 D71 0.08631 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08796 0.00000 0.00000 0.00005 0.00005 -3.08792 D80 0.05470 0.00000 0.00000 0.00004 0.00004 0.05474 D81 0.06402 0.00000 0.00000 0.00005 0.00005 0.06407 D82 -3.07651 0.00000 0.00000 0.00005 0.00005 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13647 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.533604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233528 5.343869 7.762153 2 9 0 -0.194135 7.364222 1.411639 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755029 5.899292 5.089552 5 1 0 1.811848 5.708090 5.018056 6 7 0 4.878220 6.224136 1.533839 7 7 0 4.822155 8.232168 2.564844 8 7 0 4.703248 7.230535 3.464212 9 7 0 1.900215 7.716739 8.766761 10 7 0 -0.130807 9.169708 15.926184 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727040 6.045454 2.830644 13 6 0 4.437064 7.514193 4.849672 14 6 0 2.941336 7.292353 5.172518 15 6 0 2.057298 8.057104 4.145938 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554576 8.056642 2.294448 18 6 0 0.537566 9.448278 2.270506 19 6 0 1.343657 10.155485 3.146259 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586649 7.821013 6.499979 22 6 0 2.230696 7.104949 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083643 6.438358 12.146934 27 6 0 0.721002 6.909010 13.395078 28 6 0 0.549534 8.281511 13.593656 29 6 0 0.744414 9.176052 12.536863 30 6 0 1.106479 8.695391 11.293631 31 6 0 0.174150 8.771628 14.881323 32 1 0 5.052645 8.090688 0.489254 33 1 0 4.634909 5.108476 3.351432 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148502 9.934286 1.583055 36 1 0 2.594655 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216643 5.374965 12.012067 39 1 0 0.571521 6.221786 14.214445 40 1 0 0.611014 10.235973 12.695434 41 1 0 1.258774 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022906 6.850458 5.482032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092560 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823574 5.200338 5.439240 4.154101 4.669980 7 N 6.485005 5.219807 3.473523 4.011168 4.631541 8 N 5.303897 5.311806 3.618119 2.865221 3.618351 9 N 2.598239 7.655611 4.713873 4.189950 4.253853 10 N 9.320865 14.626544 11.545924 11.681449 11.607926 11 C 7.236775 5.126657 4.672858 4.576509 5.108091 12 C 5.570423 5.288732 4.851543 3.002142 3.660183 13 C 4.248344 5.769797 2.963671 2.344075 3.190944 14 C 3.317196 4.896994 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041218 2.343191 3.623908 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062623 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540754 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670964 4.151622 2.852399 2.983516 23 C 1.677479 8.415299 6.560756 4.408101 4.360442 24 C 2.557224 8.556813 6.030002 4.879616 4.868853 25 C 3.983333 9.784032 7.036721 6.335832 6.300108 26 C 4.663308 10.850645 8.384961 7.272604 7.203087 27 C 6.038812 12.026949 9.400578 8.610375 8.532681 28 C 6.743293 12.239118 9.259247 9.102690 9.041949 29 C 6.300868 11.310800 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001891 6.986011 31 C 8.165362 13.548018 10.504362 10.525684 10.457119 32 H 8.269673 5.376546 5.225230 5.589633 6.057193 33 H 5.027574 5.671936 5.465583 2.679627 3.332694 34 H 4.752292 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178103 3.367574 3.651525 37 H 2.408441 9.186407 7.624837 5.178450 5.086397 38 H 4.369987 10.877339 8.762895 7.110750 7.027191 39 H 6.720496 12.876460 10.421465 9.388045 9.293861 40 H 7.134598 11.671301 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925742 6.578423 6.594195 42 H 4.883994 6.213769 2.329985 3.293162 4.059247 43 H 3.905047 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875112 6.017508 0.000000 10 N 15.521158 14.280624 13.506636 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783923 14.312680 13 C 3.585194 2.425741 1.439032 4.671211 12.095259 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636003 12.033282 16 C 4.138336 3.715570 3.436121 5.578506 12.897952 17 C 4.757152 4.279738 4.388881 6.619449 13.694265 18 C 5.457018 4.463549 4.867877 6.859764 13.674862 19 C 5.527073 4.017106 4.465789 6.152013 12.902413 20 C 4.936584 3.326946 3.467593 5.038952 12.099155 21 C 5.697706 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454946 7.935403 6.808959 2.298151 7.752032 24 C 8.845131 7.970454 6.993353 1.333174 6.837658 25 C 10.265074 9.271309 8.354484 2.431122 5.370319 26 C 11.273087 10.440818 9.440272 3.704945 4.818495 27 C 12.587315 11.656079 10.704380 4.843996 3.498975 28 C 12.977269 11.827613 10.998342 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498029 8.739700 2.823624 4.818340 31 C 14.379614 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047421 34 H 3.986495 4.119182 3.586316 5.784574 13.123193 35 H 6.247845 5.344956 5.864171 7.792328 14.363504 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839654 7.657886 3.329748 7.685704 38 H 11.132003 10.507775 9.416229 4.059949 5.615693 39 H 13.391991 12.562752 11.560980 5.803239 3.480454 40 H 12.604963 11.152480 10.535393 4.841803 3.482092 41 H 10.143367 8.746130 8.096104 2.462941 5.634364 42 H 4.202048 2.490266 2.046718 4.748752 11.938776 43 H 4.000180 3.234101 2.078037 4.614226 11.875184 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484407 4.662815 4.679437 3.816287 2.384573 18 C 4.846813 5.426293 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463597 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424348 22 C 6.771618 5.504605 3.565833 2.556293 3.607204 23 C 8.789344 7.190224 5.611639 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745915 25 C 10.326077 9.035672 6.991295 6.140951 7.020063 26 C 11.444590 10.011093 8.102647 7.267930 8.220965 27 C 12.702960 11.331432 9.338058 8.525686 9.415434 28 C 12.949200 11.759845 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639336 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167372 10.972128 10.203257 10.922695 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281714 3.495571 3.790409 2.785511 2.174627 35 H 5.599660 6.360063 6.128217 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628022 7.917810 6.518603 5.651500 6.784379 38 H 11.430289 9.852460 8.139245 7.309608 8.353235 39 H 13.576362 12.119833 10.213311 9.408431 10.341700 40 H 12.356167 11.481124 9.143453 8.407709 8.940531 41 H 9.922946 9.026638 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494313 5.664453 6.081483 5.487703 4.281430 23 C 6.429814 7.627418 8.222207 7.786732 6.640634 24 C 6.543793 7.632542 7.996979 7.391725 6.289238 25 C 7.848485 8.849803 9.096238 8.427994 7.404188 26 C 8.959507 9.998511 10.339325 9.741498 8.707826 27 C 10.184029 11.161037 11.412170 10.768732 9.792247 28 C 10.425582 11.301447 11.383111 10.643802 9.750551 29 C 9.494488 10.305153 10.272048 9.460540 8.610957 30 C 8.171978 9.038689 9.072336 8.280567 7.362021 31 C 11.784322 12.612904 12.634185 11.874111 11.033895 32 H 4.728090 4.846907 5.040025 5.007959 4.812418 33 H 4.037065 5.143736 6.065518 6.028825 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842492 3.900731 2.686903 37 H 7.286109 8.491312 9.164423 8.798791 7.666214 38 H 8.995272 10.102565 10.580691 10.073333 8.995898 39 H 11.058749 12.060402 12.372109 11.771785 10.783481 40 H 9.913768 10.627003 10.454903 9.577577 8.820743 41 H 7.513685 8.311049 8.231239 7.365330 6.487563 42 H 4.061010 5.004970 5.089299 4.185895 2.943457 43 H 4.396154 5.619746 6.097610 5.469543 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716480 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732738 9.810158 9.939751 11.272959 33 H 4.633203 5.290971 6.669674 7.266763 8.715776 34 H 3.878636 4.599913 6.240414 6.583541 7.951019 35 H 6.010251 7.079627 9.171233 8.915235 9.955949 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184106 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044678 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465609 3.770963 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051511 5.869762 7.064997 43 H 2.813101 3.526457 5.232344 5.432881 6.754617 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518353 33 H 9.578149 10.928651 11.474389 10.772802 9.401824 34 H 8.946702 10.225815 10.607213 9.789515 8.447905 35 H 11.195321 12.224247 12.143865 11.016266 9.869403 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204842 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260328 9.410270 9.523972 8.513087 7.227751 43 H 7.752970 9.007003 9.373229 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894007 4.154534 0.000000 34 H 11.992357 5.008711 3.572827 0.000000 35 H 13.352895 5.625583 7.021155 4.248711 0.000000 36 H 8.610168 6.653292 5.401846 4.511867 5.828269 37 H 6.580261 10.666331 7.292044 6.988265 10.098561 38 H 4.566918 12.444488 9.314620 8.853689 11.463651 39 H 2.665394 14.558645 11.651422 11.032377 13.185337 40 H 2.667071 13.165150 11.392688 10.308440 11.142390 41 H 4.583000 10.754404 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749325 5.144598 2.779298 4.438684 7.173247 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530864 6.313331 4.946026 4.292162 0.000000 41 H 4.103940 4.788176 4.288554 4.944320 2.472261 42 H 2.671266 7.020145 8.425854 10.337544 8.855289 43 H 3.371978 6.051332 7.701044 9.821665 9.108220 41 42 43 41 H 0.000000 42 H 6.495861 0.000000 43 H 6.739918 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355842 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758120213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406203871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2413 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2960 851. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 -0.000000247 -0.000000524 2 9 -0.000001805 0.000002718 0.000000655 3 9 0.000000883 -0.000000017 0.000000332 4 8 -0.000001563 0.000000051 -0.000000584 5 1 -0.000001713 0.000000653 -0.000000328 6 7 -0.000002448 -0.000000332 -0.000001184 7 7 -0.000000933 -0.000000603 -0.000000656 8 7 -0.000001273 -0.000000733 -0.000000869 9 7 0.000000654 -0.000000282 0.000000071 10 7 0.000003698 -0.000000760 0.000001060 11 6 -0.000001676 -0.000000352 -0.000000873 12 6 -0.000002164 -0.000000548 -0.000001097 13 6 -0.000000691 -0.000000897 -0.000000689 14 6 -0.000000704 0.000000021 -0.000000292 15 6 -0.000000535 0.000000648 0.000000167 16 6 -0.000001251 0.000001429 0.000000211 17 6 -0.000001137 0.000002087 0.000000588 18 6 -0.000000300 0.000002036 0.000000935 19 6 0.000000374 0.000001465 0.000000828 20 6 0.000000260 0.000000706 0.000000492 21 6 0.000000020 -0.000000166 -0.000000129 22 6 -0.000000080 -0.000000216 -0.000000080 23 6 -0.000000486 -0.000000359 -0.000000428 24 6 0.000000405 -0.000000385 0.000000015 25 6 0.000001110 -0.000000437 0.000000196 26 6 0.000000900 -0.000000599 0.000000046 27 6 0.000001551 -0.000000680 0.000000286 28 6 0.000002457 -0.000000630 0.000000647 29 6 0.000002678 -0.000000461 0.000000799 30 6 0.000002010 -0.000000420 0.000000569 31 6 0.000003118 -0.000000681 0.000000928 32 1 -0.000001651 -0.000000218 -0.000000764 33 1 -0.000002580 -0.000000647 -0.000001333 34 1 -0.000001927 0.000001424 -0.000000037 35 1 -0.000000207 0.000002654 0.000001270 36 1 0.000000690 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000422 -0.000000546 38 1 0.000000211 -0.000000643 -0.000000237 39 1 0.000001393 -0.000000776 0.000000158 40 1 0.000003357 -0.000000432 0.000001103 41 1 0.000002164 -0.000000298 0.000000705 42 1 0.000000013 -0.000001086 -0.000000549 43 1 -0.000000868 -0.000001377 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 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= -3.82D-11 DEPred=-6.53D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.34457627D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 -0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 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A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 -0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 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0.00000 -3.10146 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04432 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08795 D80 0.05474 -0.00000 0.00000 -0.00003 -0.00003 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06403 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.361306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233541 5.343869 7.762156 2 9 0 -0.194145 7.364206 1.411653 3 9 0 2.990886 10.101070 4.849361 4 8 0 2.755042 5.899291 5.089553 5 1 0 1.811862 5.708084 5.018061 6 7 0 4.878221 6.224145 1.533833 7 7 0 4.822150 8.232177 2.564839 8 7 0 4.703250 7.230543 3.464207 9 7 0 1.900221 7.716738 8.766761 10 7 0 -0.130820 9.169712 15.926178 11 6 0 4.928103 7.576318 1.427610 12 6 0 4.727047 6.045462 2.830639 13 6 0 4.437069 7.514200 4.849668 14 6 0 2.941343 7.292353 5.172519 15 6 0 2.057298 8.057099 4.145941 16 6 0 1.276685 7.346061 3.235625 17 6 0 0.554567 8.056630 2.294458 18 6 0 0.537550 9.448265 2.270516 19 6 0 1.343643 10.155477 3.146265 20 6 0 2.095166 9.442861 4.036697 21 6 0 2.586657 7.821012 6.499980 22 6 0 2.230705 7.104948 7.620886 23 6 0 1.795485 5.502637 9.373626 24 6 0 1.660191 6.848034 9.749151 25 6 0 1.278862 7.323873 11.084070 26 6 0 1.083605 6.438356 12.146924 27 6 0 0.720961 6.909009 13.395067 28 6 0 0.549528 8.281513 13.593653 29 6 0 0.744448 9.176056 12.536868 30 6 0 1.106517 8.695395 11.293638 31 6 0 0.174141 8.771631 14.881318 32 1 0 5.052634 8.090698 0.489248 33 1 0 4.634922 5.108484 3.351427 34 1 0 1.258519 6.267431 3.203581 35 1 0 -0.148524 9.934270 1.583069 36 1 0 2.594660 8.895070 6.619307 37 1 0 1.646900 4.628550 9.985836 38 1 0 1.216574 5.374960 12.012050 39 1 0 0.571448 6.221782 14.214426 40 1 0 0.611077 10.235980 12.695446 41 1 0 1.258842 9.376377 10.469788 42 1 0 4.715253 8.544910 5.033076 43 1 0 5.022916 6.850467 5.482026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092553 0.000000 3 F 5.629290 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800093 4.446682 4.551580 0.965018 0.000000 6 N 6.823578 5.200343 5.439237 4.154102 4.669981 7 N 6.485007 5.219811 3.473518 4.011169 4.631541 8 N 5.303901 5.311809 3.618116 2.865222 3.618351 9 N 2.598239 7.655603 4.713874 4.189951 4.253851 10 N 9.320865 14.626527 11.545923 11.681450 11.607923 11 C 7.236778 5.126662 4.672854 4.576510 5.108091 12 C 5.570428 5.288736 4.851541 3.002143 3.660184 13 C 4.248347 5.769799 2.963670 2.344075 3.190944 14 C 3.317197 4.896995 2.827680 1.407911 1.951792 15 C 4.524344 3.609076 2.354613 2.456295 2.517678 16 C 5.041213 2.343191 3.623907 2.777721 2.479205 17 C 6.330382 1.348839 4.079573 4.160379 3.809786 18 C 7.062617 2.369879 3.618764 5.045737 4.812674 19 C 6.726807 3.628342 2.370001 4.887078 4.847901 20 C 5.540751 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816580 2.843696 2.389700 2.694597 22 C 1.766739 6.670959 4.151623 2.852400 2.983514 23 C 1.677479 8.415288 6.560757 4.408102 4.360438 24 C 2.557224 8.556803 6.030003 4.879617 4.868850 25 C 3.983334 9.784019 7.036721 6.335832 6.300106 26 C 4.663308 10.850616 8.384963 7.272604 7.203078 27 C 6.038812 12.026921 9.400579 8.610376 8.532673 28 C 6.743294 12.239102 9.259247 9.102691 9.041946 29 C 6.300868 11.310799 8.062252 8.381061 8.348573 30 C 4.997427 10.055715 6.859699 7.001892 6.986015 31 C 8.165363 13.548001 10.504362 10.525684 10.457116 32 H 8.269676 5.376552 5.225226 5.589633 6.057194 33 H 5.027580 5.671939 5.465581 2.679628 3.332695 34 H 4.752287 2.554243 4.517353 2.435570 1.977724 35 H 8.057737 2.576178 4.533474 6.083353 5.788171 36 H 3.748005 6.102511 2.178104 3.367574 3.651525 37 H 2.408440 9.186396 7.624837 5.178450 5.086393 38 H 4.369988 10.877299 8.762899 7.110750 7.027177 39 H 6.720497 12.876423 10.421468 9.388045 9.293850 40 H 7.134599 11.671309 8.200167 9.014048 8.993663 41 H 4.954032 9.392008 5.925736 6.578424 6.594204 42 H 4.883998 6.213771 2.329984 3.293162 4.059247 43 H 3.905054 6.636987 3.885335 2.490386 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963137 6.875113 6.017510 0.000000 10 N 15.521161 14.280625 13.506640 7.582447 0.000000 11 C 1.357255 1.317068 2.077943 7.940461 15.438266 12 C 1.317758 2.204861 1.344020 6.783926 14.312685 13 C 3.585194 2.425741 1.439033 4.671213 12.095263 14 C 4.258238 3.349731 2.454886 3.765981 11.340363 15 C 4.259159 3.189819 2.854649 4.635999 12.033276 16 C 4.138339 3.715572 3.436123 5.578500 12.897942 17 C 4.757156 4.279741 4.388884 6.619442 13.694250 18 C 5.457021 4.463551 4.867879 6.859756 13.674845 19 C 5.527074 4.017107 4.465790 6.152007 12.902400 20 C 4.936583 3.326945 3.467593 5.038949 12.099147 21 C 5.697707 4.544427 3.747604 2.370730 9.902367 22 C 6.696071 5.792223 4.838103 1.340349 8.877945 23 C 8.454950 7.935406 6.808964 2.298151 7.752033 24 C 8.845134 7.970457 6.993357 1.333174 6.837658 25 C 10.265077 9.271311 8.354487 2.431122 5.370319 26 C 11.273096 10.440827 9.440284 3.704946 4.818495 27 C 12.587323 11.656087 10.704391 4.843996 3.498975 28 C 12.977272 11.827615 10.998346 5.044029 2.586976 29 C 12.118937 10.814802 10.088127 4.204656 3.500507 30 C 10.751122 9.498023 8.739695 2.823623 4.818340 31 C 14.379617 13.175380 12.378942 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319658 33 H 2.146519 3.226644 2.126152 6.603591 14.047427 34 H 3.986499 4.119185 3.586319 5.784569 13.123184 35 H 6.247849 5.344960 5.864174 7.792319 14.363482 36 H 6.181467 4.673312 4.143845 2.546030 9.701624 37 H 9.188238 8.839657 7.657890 3.329748 7.685707 38 H 11.132017 10.507791 9.416247 4.059951 5.615693 39 H 13.392003 12.562764 11.560994 5.803239 3.480454 40 H 12.604957 11.152469 10.535384 4.841802 3.482092 41 H 10.143360 8.746118 8.096092 2.462939 5.634364 42 H 4.202048 2.490266 2.046718 4.748755 11.938780 43 H 4.000180 3.234101 2.078037 4.614231 11.875192 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982712 3.592250 2.540331 1.555710 0.000000 16 C 4.081027 3.709523 3.552665 2.554511 1.394133 17 C 4.484411 4.662818 4.679439 3.816287 2.384573 18 C 4.846817 5.426296 5.059533 4.341405 2.786072 19 C 4.738585 5.332847 4.409899 3.854325 2.431429 20 C 4.279819 4.463596 3.140886 2.575032 1.390577 21 C 5.592064 4.604119 2.498337 1.472222 2.424346 22 C 6.771619 5.504608 3.565835 2.556293 3.607202 23 C 8.789347 7.190229 5.611644 4.708012 5.824303 24 C 8.969821 7.610226 5.670958 4.773294 5.745911 25 C 10.326079 9.035676 6.991300 6.140951 7.020058 26 C 11.444597 10.011104 8.102660 7.267932 8.220956 27 C 12.702967 11.331442 9.338070 8.525688 9.415425 28 C 12.949201 11.759849 9.599949 8.809922 9.569900 29 C 11.978220 10.948635 8.688514 7.912543 8.566405 30 C 10.639331 9.578765 7.349323 6.542417 7.238852 31 C 14.318910 13.167377 10.972132 10.203257 10.922689 32 H 1.077320 3.125877 4.441231 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309663 3.996215 34 H 4.281717 3.495574 3.790411 2.785512 2.174627 35 H 5.599665 6.360067 6.128219 5.423205 3.867523 36 H 5.842754 5.198206 2.903945 2.186798 2.666175 37 H 9.628025 7.917815 6.518607 5.651500 6.784375 38 H 11.430302 9.852477 8.139266 7.309611 8.353224 39 H 13.576372 12.119847 10.213328 9.408433 10.341688 40 H 12.356159 11.481118 9.143443 8.407706 8.940532 41 H 9.922937 9.026629 6.719716 5.935910 6.509152 42 H 3.739366 3.331382 1.083230 2.176028 2.844239 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549313 4.676678 4.973445 4.271090 2.989936 22 C 4.494309 5.664448 6.081478 5.487699 4.281427 23 C 6.429807 7.627409 8.222198 7.786725 6.640631 24 C 6.543786 7.632533 7.996969 7.391717 6.289234 25 C 7.848477 8.849792 9.096225 8.427984 7.404183 26 C 8.959490 9.998488 10.339301 9.741481 8.707817 27 C 10.184012 11.161014 11.412146 10.768715 9.792238 28 C 10.425573 11.301433 11.383096 10.643790 9.750545 29 C 9.494488 10.305151 10.272044 9.460535 8.610954 30 C 8.171979 9.038689 9.072335 8.280565 7.362019 31 C 11.784313 12.612889 12.634168 11.874099 11.033888 32 H 4.728092 4.846911 5.040028 5.007960 4.812417 33 H 4.037068 5.143738 6.065520 6.028826 5.070186 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947884 4.854820 4.842490 3.900729 2.686902 37 H 7.286102 8.491302 9.164413 8.798785 7.666211 38 H 8.995248 10.102534 10.580660 10.073312 8.995888 39 H 11.058727 12.060372 12.372078 11.771764 10.783470 40 H 9.913773 10.627009 10.454906 9.577578 8.820742 41 H 7.513696 8.311062 8.231250 7.365336 6.487566 42 H 4.061012 5.004973 5.089301 4.185897 2.943458 43 H 4.396155 5.619747 6.097611 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776064 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004904 4.716481 3.012229 2.499920 1.397113 27 C 7.201027 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204151 4.250721 2.783344 29 C 6.455533 5.537628 4.960321 3.745616 2.413877 30 C 5.092594 4.157213 3.788776 2.470777 1.398103 31 C 8.773297 7.727946 6.606795 5.678706 4.211354 32 H 6.502512 7.732739 9.810160 9.939753 11.272960 33 H 4.633204 5.290974 6.669680 7.266769 8.715782 34 H 3.878635 4.599909 6.240408 6.583534 7.951012 35 H 6.010248 7.079621 9.171222 8.915223 9.955934 36 H 1.080695 2.083305 4.442246 3.854804 4.912646 37 H 4.819352 3.473667 1.077454 2.232108 2.933656 38 H 6.184110 4.827384 2.704204 2.736321 2.159465 39 H 8.132114 6.856229 5.044679 4.638559 3.393253 40 H 6.936771 6.178812 5.902699 4.610800 3.394531 41 H 4.465605 3.770961 4.061455 2.659496 2.142549 42 H 2.684540 3.865648 6.051516 5.869766 7.065001 43 H 2.813103 3.526461 5.232352 5.432889 6.754625 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425169 13.664550 13.857842 12.840702 11.518348 33 H 9.578161 10.928663 11.474395 10.772802 9.401824 34 H 8.946686 10.225799 10.607204 9.789516 8.447907 35 H 11.195293 12.224217 12.143846 11.016261 9.869402 36 H 6.234844 7.305211 7.293869 6.206430 4.909563 37 H 2.874543 4.204844 5.250210 5.291691 4.305994 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139521 1.079662 42 H 8.260343 9.410283 9.523976 8.513080 7.227743 43 H 7.752991 9.007023 9.373237 8.572307 7.246846 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894014 4.154534 0.000000 34 H 11.992348 5.008714 3.572830 0.000000 35 H 13.352874 5.625589 7.021158 4.248711 0.000000 36 H 8.610167 6.653290 5.401846 4.511867 5.828266 37 H 6.580264 10.666334 7.292050 6.988258 10.098550 38 H 4.566917 12.444499 9.314639 8.853665 11.463614 39 H 2.665394 14.558653 11.651437 11.032355 13.185299 40 H 2.667071 13.165141 11.392684 10.308447 11.142394 41 H 4.583000 10.754394 8.960128 7.903373 9.014749 42 H 10.847164 4.578920 3.826672 4.525812 6.122842 43 H 10.749334 5.144598 2.779298 4.438686 7.173249 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585740 2.201784 0.000000 39 H 8.302150 4.644993 2.446171 0.000000 40 H 6.530859 6.313334 4.946026 4.292162 0.000000 41 H 4.103934 4.788179 4.288554 4.944320 2.472261 42 H 2.671265 7.020149 8.425878 10.337564 8.855275 43 H 3.371978 6.051339 7.701076 9.821691 9.108208 41 42 43 41 H 0.000000 42 H 6.495841 0.000000 43 H 6.739899 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355837 0.0584248 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758821472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406905158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= 0.000033 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2121 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1090 483. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001078 -0.000000254 -0.000000582 2 9 -0.000001800 0.000002737 0.000000681 3 9 0.000000868 -0.000000013 0.000000337 4 8 -0.000001574 0.000000081 -0.000000579 5 1 -0.000001708 0.000000665 -0.000000347 6 7 -0.000002464 -0.000000384 -0.000001119 7 7 -0.000000935 -0.000000545 -0.000000655 8 7 -0.000001258 -0.000000699 -0.000000843 9 7 0.000000638 -0.000000279 0.000000125 10 7 0.000003690 -0.000000756 0.000001085 11 6 -0.000001674 -0.000000366 -0.000000822 12 6 -0.000002173 -0.000000594 -0.000001186 13 6 -0.000000653 -0.000000870 -0.000000733 14 6 -0.000000699 -0.000000095 -0.000000299 15 6 -0.000000587 0.000000767 0.000000111 16 6 -0.000001280 0.000001397 0.000000210 17 6 -0.000001115 0.000002046 0.000000603 18 6 -0.000000287 0.000002092 0.000000936 19 6 0.000000404 0.000001339 0.000000865 20 6 0.000000264 0.000000740 0.000000468 21 6 0.000000011 -0.000000156 -0.000000045 22 6 -0.000000074 -0.000000190 -0.000000167 23 6 -0.000000525 -0.000000363 -0.000000344 24 6 0.000000425 -0.000000370 -0.000000046 25 6 0.000001111 -0.000000474 0.000000214 26 6 0.000000899 -0.000000588 0.000000073 27 6 0.000001573 -0.000000656 0.000000271 28 6 0.000002441 -0.000000597 0.000000669 29 6 0.000002654 -0.000000502 0.000000821 30 6 0.000001987 -0.000000383 0.000000601 31 6 0.000003154 -0.000000710 0.000000835 32 1 -0.000001650 -0.000000214 -0.000000757 33 1 -0.000002571 -0.000000641 -0.000001345 34 1 -0.000001917 0.000001421 -0.000000039 35 1 -0.000000202 0.000002658 0.000001257 36 1 0.000000703 -0.000000189 0.000000177 37 1 -0.000000846 -0.000000420 -0.000000542 38 1 0.000000227 -0.000000641 -0.000000238 39 1 0.000001405 -0.000000773 0.000000159 40 1 0.000003349 -0.000000444 0.000001096 41 1 0.000002154 -0.000000301 0.000000692 42 1 -0.000000001 -0.000001092 -0.000000548 43 1 -0.000000888 -0.000001385 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000012 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 4.32D-11 DEPred=-3.36D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.43888921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-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 3.33865 0.00000 0.00000 0.00000 0.00000 3.33865 R2 3.16998 0.00000 0.00000 0.00000 0.00000 3.16998 R3 2.54894 -0.00000 0.00000 -0.00000 -0.00000 2.54894 R4 2.60205 -0.00000 0.00000 0.00000 0.00000 2.60205 R5 1.82362 0.00000 0.00000 0.00000 0.00000 1.82362 R6 2.66057 -0.00000 0.00000 -0.00000 -0.00000 2.66057 R7 2.56484 0.00000 0.00000 0.00000 0.00000 2.56484 R8 2.49020 -0.00000 0.00000 -0.00000 -0.00000 2.49020 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48890 -0.00000 0.00000 -0.00000 -0.00000 2.48890 R11 2.53983 0.00000 0.00000 0.00000 0.00000 2.53983 R12 2.71938 -0.00000 0.00000 -0.00000 -0.00000 2.71938 R13 2.53289 0.00000 0.00000 0.00000 0.00000 2.53289 R14 2.51933 0.00000 0.00000 -0.00000 -0.00000 2.51933 R15 2.19013 0.00000 0.00000 0.00000 0.00000 2.19013 R16 2.03584 -0.00000 0.00000 -0.00000 -0.00000 2.03584 R17 2.03322 -0.00000 0.00000 -0.00000 -0.00000 2.03322 R18 2.92184 0.00000 0.00000 0.00000 0.00000 2.92184 R19 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 R20 2.05593 -0.00000 0.00000 0.00000 0.00000 2.05593 R21 2.93987 0.00000 0.00000 0.00000 0.00000 2.93987 R22 2.78210 0.00000 0.00000 0.00000 0.00000 2.78210 R23 2.63453 -0.00000 0.00000 -0.00000 -0.00000 2.63453 R24 2.62781 -0.00000 0.00000 -0.00000 -0.00000 2.62781 R25 2.61313 -0.00000 0.00000 0.00000 0.00000 2.61313 R26 2.03950 0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63040 -0.00000 0.00000 -0.00000 -0.00000 2.63040 R28 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 R30 2.58103 -0.00000 0.00000 -0.00000 -0.00000 2.58103 R31 2.60198 -0.00000 0.00000 -0.00000 -0.00000 2.60198 R32 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R33 2.65196 -0.00000 0.00000 -0.00000 -0.00000 2.65196 R34 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R35 2.77336 0.00000 0.00000 -0.00000 -0.00000 2.77336 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64203 0.00000 0.00000 -0.00000 -0.00000 2.64203 R38 2.61226 -0.00000 0.00000 -0.00000 -0.00000 2.61226 R39 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 R40 2.64061 -0.00000 0.00000 0.00000 0.00000 2.64061 R41 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 R42 2.64224 -0.00000 0.00000 -0.00000 -0.00000 2.64224 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R45 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R46 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 A1 1.55285 0.00000 0.00000 -0.00000 -0.00000 1.55285 A2 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 -0.00000 0.00000 -0.00000 -0.00000 1.78884 A4 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A5 1.91586 0.00000 0.00000 -0.00000 -0.00000 1.91586 A6 2.10704 -0.00000 0.00000 -0.00000 -0.00000 2.10704 A7 2.25355 -0.00000 0.00000 -0.00000 -0.00000 2.25355 A8 1.95728 -0.00000 0.00000 -0.00000 -0.00000 1.95728 A9 2.01039 0.00000 0.00000 0.00000 0.00000 2.01039 A10 2.15088 -0.00000 0.00000 0.00000 0.00000 2.15088 A11 2.12189 -0.00000 0.00000 -0.00000 -0.00000 2.12189 A12 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A13 2.21961 -0.00000 0.00000 -0.00000 -0.00000 2.21961 A14 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A15 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A16 1.87871 0.00000 0.00000 0.00000 0.00000 1.87871 A17 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A18 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A19 1.88811 -0.00000 0.00000 -0.00000 -0.00000 1.88811 A20 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A21 1.83141 0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 0.00000 0.00000 0.00000 0.00000 1.95229 A23 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A24 1.91920 -0.00000 0.00000 -0.00000 -0.00000 1.91920 A25 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A26 1.85623 0.00000 0.00000 0.00000 0.00000 1.85623 A27 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A28 2.12497 -0.00000 0.00000 0.00000 0.00000 2.12497 A29 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 A30 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A31 2.13949 0.00000 0.00000 -0.00000 -0.00000 2.13949 A32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A33 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A34 2.08885 -0.00000 0.00000 -0.00000 -0.00000 2.08885 A35 2.13156 0.00000 0.00000 0.00000 0.00000 2.13156 A36 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A37 2.05557 0.00000 0.00000 0.00000 0.00000 2.05558 A38 2.14076 -0.00000 0.00000 -0.00000 -0.00000 2.14076 A39 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A40 2.03500 0.00000 0.00000 0.00000 0.00000 2.03500 A41 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A42 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A43 2.22631 -0.00000 0.00000 -0.00000 -0.00000 2.22631 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A46 1.96819 -0.00000 0.00000 0.00000 0.00000 1.96819 A47 2.19329 -0.00000 0.00000 -0.00000 -0.00000 2.19329 A48 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A49 1.95301 -0.00000 0.00000 -0.00000 -0.00000 1.95301 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.22990 0.00000 0.00000 -0.00000 -0.00000 2.22990 A52 1.99342 0.00000 0.00000 0.00000 0.00000 1.99342 A53 2.10107 0.00000 0.00000 0.00000 0.00000 2.10108 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A56 2.07880 0.00000 0.00000 -0.00000 -0.00000 2.07880 A57 2.08347 -0.00000 0.00000 0.00000 0.00000 2.08347 A58 2.10338 -0.00000 0.00000 -0.00000 -0.00000 2.10338 A59 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A60 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 A61 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A63 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A64 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A65 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A66 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A67 2.08772 0.00000 0.00000 -0.00000 -0.00000 2.08772 A68 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10437 -0.00000 0.00000 -0.00000 -0.00000 2.10437 A71 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A72 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A73 3.14190 -0.00000 0.00000 -0.00000 -0.00000 3.14190 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D2 3.08076 -0.00000 0.00000 -0.00000 -0.00000 3.08076 D3 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D4 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.84921 0.00000 0.00000 0.00000 0.00000 -2.84921 D6 -0.76898 -0.00000 0.00000 -0.00000 -0.00000 -0.76898 D7 1.31452 0.00000 0.00000 0.00000 0.00000 1.31453 D8 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D11 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D12 -0.01281 -0.00000 0.00000 -0.00000 -0.00000 -0.01281 D13 -3.04081 0.00000 0.00000 0.00000 0.00000 -3.04081 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D16 0.01599 0.00000 0.00000 0.00000 0.00000 0.01599 D17 -3.12848 -0.00000 0.00000 -0.00000 -0.00000 -3.12848 D18 3.03165 -0.00000 0.00000 -0.00000 -0.00000 3.03165 D19 -0.11282 -0.00000 0.00000 -0.00000 -0.00000 -0.11282 D20 1.75923 0.00000 0.00000 0.00000 0.00000 1.75923 D21 -0.34834 0.00000 0.00000 0.00000 0.00000 -0.34834 D22 -2.44096 -0.00000 0.00000 0.00000 0.00000 -2.44096 D23 -1.24443 0.00000 0.00000 0.00000 0.00000 -1.24443 D24 2.93118 0.00000 0.00000 0.00000 0.00000 2.93118 D25 0.83857 -0.00000 0.00000 0.00000 0.00000 0.83857 D26 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D27 -3.08115 0.00000 0.00000 0.00000 0.00000 -3.08115 D28 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D29 -3.13878 -0.00000 0.00000 -0.00000 -0.00000 -3.13878 D30 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D31 -0.89064 -0.00000 0.00000 -0.00000 -0.00000 -0.89064 D32 -2.94733 -0.00000 0.00000 -0.00000 -0.00000 -2.94733 D33 -2.99353 0.00000 0.00000 -0.00000 -0.00000 -2.99353 D34 1.18737 0.00000 0.00000 -0.00000 -0.00000 1.18737 D35 -0.86932 -0.00000 0.00000 -0.00000 -0.00000 -0.86932 D36 -0.88897 0.00000 0.00000 -0.00000 -0.00000 -0.88897 D37 -2.99125 0.00000 0.00000 -0.00000 -0.00000 -2.99125 D38 1.23525 -0.00000 0.00000 -0.00000 -0.00000 1.23524 D39 -0.06873 0.00000 0.00000 -0.00000 -0.00000 -0.06873 D40 -3.12359 0.00000 0.00000 -0.00000 -0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 -0.00000 -0.00000 1.95887 D42 -1.09599 0.00000 0.00000 -0.00000 -0.00000 -1.09599 D43 -2.21061 -0.00000 0.00000 -0.00000 -0.00000 -2.21062 D44 1.01771 0.00000 0.00000 -0.00000 -0.00000 1.01771 D45 0.10505 0.00000 0.00000 0.00000 0.00000 0.10505 D46 -3.02660 0.00000 0.00000 0.00000 0.00000 -3.02660 D47 -1.94505 0.00000 0.00000 0.00000 0.00000 -1.94504 D48 1.20649 0.00000 0.00000 0.00000 0.00000 1.20649 D49 2.24404 0.00000 0.00000 0.00000 0.00000 2.24405 D50 -0.88761 0.00000 0.00000 0.00000 0.00000 -0.88760 D51 -3.08648 0.00000 0.00000 0.00000 0.00000 -3.08648 D52 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D53 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02855 D54 3.05226 -0.00000 0.00000 -0.00000 -0.00000 3.05226 D55 0.04025 -0.00000 0.00000 -0.00000 -0.00000 0.04025 D56 3.13499 -0.00000 0.00000 -0.00000 -0.00000 3.13499 D57 -3.01604 -0.00000 0.00000 -0.00000 -0.00000 -3.01604 D58 0.07870 -0.00000 0.00000 -0.00000 -0.00000 0.07870 D59 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D60 -0.05224 0.00000 0.00000 0.00000 0.00000 -0.05224 D61 0.05302 0.00000 0.00000 0.00000 0.00000 0.05302 D62 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13529 D63 -3.10146 -0.00000 0.00000 -0.00000 -0.00000 -3.10147 D64 0.08386 -0.00000 0.00000 -0.00000 -0.00000 0.08386 D65 0.08754 -0.00000 0.00000 -0.00000 -0.00000 0.08754 D66 -3.01032 -0.00000 0.00000 -0.00000 -0.00000 -3.01032 D67 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D68 3.05721 0.00000 0.00000 0.00000 0.00000 3.05722 D69 3.04910 0.00000 0.00000 0.00000 0.00000 3.04910 D70 -0.04433 0.00000 0.00000 0.00000 0.00000 -0.04433 D71 0.08630 0.00000 0.00000 -0.00000 -0.00000 0.08630 D72 -3.11482 -0.00000 0.00000 -0.00000 -0.00000 -3.11482 D73 -3.06509 0.00000 0.00000 0.00000 0.00000 -3.06509 D74 0.01697 0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D76 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D77 -3.13293 -0.00000 0.00000 0.00000 0.00000 -3.13293 D78 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D79 -3.08795 0.00000 0.00000 0.00003 0.00003 -3.08792 D80 0.05471 0.00000 0.00000 0.00003 0.00003 0.05474 D81 0.06403 0.00000 0.00000 0.00003 0.00003 0.06407 D82 -3.07649 0.00000 0.00000 0.00003 0.00003 -3.07646 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D91 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D92 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D93 3.13646 -0.00000 0.00000 -0.00000 -0.00000 3.13646 D94 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D97 3.13935 -0.00000 0.00000 -0.00000 -0.00000 3.13935 D98 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D101 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D102 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D106 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-2.884827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537564 9.448277 2.270508 19 6 0 1.343656 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083640 6.438358 12.146933 27 6 0 0.720999 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744416 9.176052 12.536863 30 6 0 1.106482 8.695391 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489253 33 1 0 4.634910 5.108477 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934284 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216638 5.374965 12.012065 39 1 0 0.571516 6.221785 14.214444 40 1 0 0.611019 10.235974 12.695435 41 1 0 1.258779 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850642 8.384961 7.272604 7.203087 27 C 6.038812 12.026946 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877335 8.762895 7.110750 7.027190 39 H 6.720497 12.876457 10.421465 9.388045 9.293860 40 H 7.134599 11.671300 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440273 3.704945 4.818495 27 C 12.587316 11.656080 10.704381 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507777 9.416231 4.059949 5.615693 39 H 13.391992 12.562753 11.560981 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011094 8.102648 7.267930 8.220964 27 C 12.702961 11.331433 9.338059 8.525687 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852462 8.139247 7.309608 8.353234 39 H 13.576363 12.119835 10.213312 9.408431 10.341699 40 H 12.356166 11.481124 9.143452 8.407709 8.940530 41 H 9.922946 9.026637 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391724 6.289237 25 C 7.848484 8.849801 9.096236 8.427993 7.404188 26 C 8.959505 9.998509 10.339322 9.741496 8.707825 27 C 10.184027 11.161035 11.412168 10.768730 9.792246 28 C 10.425581 11.301445 11.383109 10.643800 9.750551 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995270 10.102563 10.580688 10.073331 8.995897 39 H 11.058747 12.060400 12.372106 11.771783 10.783480 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513685 8.311049 8.231239 7.365329 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518352 33 H 9.578150 10.928653 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607212 9.789515 8.447905 35 H 11.195319 12.224244 12.143863 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260329 9.410271 9.523972 8.513087 7.227750 43 H 7.752972 9.007005 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352892 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098560 38 H 4.566918 12.444489 9.314622 8.853687 11.463648 39 H 2.665394 14.558645 11.651423 11.032375 13.185333 40 H 2.667071 13.165149 11.392688 10.308440 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425856 10.337546 8.855289 43 H 3.371978 6.051333 7.701047 9.821667 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0758097432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0406181097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77456.chk" B after Tr= -0.000031 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1690 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2358 1505. Error on total polarization charges = 0.01003 SCF Done: E(RPW6B95D3) = -1756.80609110 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001105 -0.000000239 -0.000000531 2 9 -0.000001808 0.000002716 0.000000655 3 9 0.000000892 -0.000000012 0.000000344 4 8 -0.000001565 0.000000064 -0.000000584 5 1 -0.000001708 0.000000658 -0.000000332 6 7 -0.000002449 -0.000000339 -0.000001175 7 7 -0.000000934 -0.000000589 -0.000000658 8 7 -0.000001269 -0.000000725 -0.000000871 9 7 0.000000647 -0.000000283 0.000000090 10 7 0.000003696 -0.000000759 0.000001066 11 6 -0.000001676 -0.000000356 -0.000000861 12 6 -0.000002168 -0.000000559 -0.000001109 13 6 -0.000000688 -0.000000890 -0.000000692 14 6 -0.000000712 -0.000000015 -0.000000309 15 6 -0.000000535 0.000000673 0.000000170 16 6 -0.000001254 0.000001413 0.000000206 17 6 -0.000001132 0.000002081 0.000000593 18 6 -0.000000294 0.000002057 0.000000938 19 6 0.000000390 0.000001427 0.000000846 20 6 0.000000239 0.000000717 0.000000466 21 6 0.000000019 -0.000000162 -0.000000104 22 6 -0.000000076 -0.000000220 -0.000000101 23 6 -0.000000489 -0.000000362 -0.000000418 24 6 0.000000410 -0.000000377 0.000000004 25 6 0.000001109 -0.000000443 0.000000197 26 6 0.000000901 -0.000000598 0.000000044 27 6 0.000001554 -0.000000673 0.000000285 28 6 0.000002455 -0.000000626 0.000000649 29 6 0.000002675 -0.000000468 0.000000805 30 6 0.000002008 -0.000000418 0.000000570 31 6 0.000003124 -0.000000686 0.000000913 32 1 -0.000001651 -0.000000218 -0.000000762 33 1 -0.000002578 -0.000000646 -0.000001335 34 1 -0.000001926 0.000001425 -0.000000035 35 1 -0.000000212 0.000002654 0.000001262 36 1 0.000000692 -0.000000188 0.000000181 37 1 -0.000000847 -0.000000419 -0.000000547 38 1 0.000000213 -0.000000641 -0.000000237 39 1 0.000001394 -0.000000776 0.000000159 40 1 0.000003356 -0.000000434 0.000001102 41 1 0.000002162 -0.000000299 0.000000704 42 1 0.000000010 -0.000001088 -0.000000550 43 1 -0.000000870 -0.000001380 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003696 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 Search for a local minimum. Step number 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= -4.41D-11 DEPred=-2.88D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00354 0.00535 0.00621 0.00971 Eigenvalues --- 0.01182 0.01327 0.01494 0.01635 0.01711 Eigenvalues --- 0.01852 0.01900 0.01955 0.02064 0.02119 Eigenvalues --- 0.02147 0.02160 0.02180 0.02192 0.02217 Eigenvalues --- 0.02230 0.02254 0.02256 0.02262 0.02300 Eigenvalues --- 0.02312 0.02458 0.02484 0.02507 0.02512 Eigenvalues --- 0.02735 0.03749 0.04665 0.05275 0.05519 Eigenvalues --- 0.05655 0.06444 0.06547 0.07220 0.07437 Eigenvalues --- 0.07953 0.08372 0.09141 0.11904 0.12780 Eigenvalues --- 0.14194 0.15712 0.15848 0.15956 0.15986 Eigenvalues --- 0.16003 0.16006 0.16023 0.16079 0.16136 Eigenvalues --- 0.16179 0.16708 0.20088 0.21415 0.22097 Eigenvalues --- 0.23013 0.23143 0.23224 0.23709 0.23970 Eigenvalues --- 0.24064 0.24278 0.24651 0.24942 0.24976 Eigenvalues --- 0.25371 0.25844 0.25875 0.26215 0.26879 Eigenvalues --- 0.28702 0.29806 0.33061 0.34145 0.34781 Eigenvalues --- 0.34888 0.35409 0.35519 0.35789 0.35871 Eigenvalues --- 0.35899 0.35942 0.35949 0.36122 0.36354 Eigenvalues --- 0.36458 0.36571 0.37057 0.38182 0.40933 Eigenvalues --- 0.41222 0.41504 0.42140 0.42865 0.43001 Eigenvalues --- 0.43786 0.44894 0.45591 0.46275 0.46357 Eigenvalues --- 0.46688 0.47326 0.47525 0.47793 0.50013 Eigenvalues --- 0.50320 0.52334 0.52528 0.52626 0.53293 Eigenvalues --- 0.53824 0.55010 0.55054 0.57071 0.57861 Eigenvalues --- 0.60972 0.67192 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.24597167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17122842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33865 -0.00000 0.00000 -0.00000 -0.00000 3.33865 R2 3.16998 -0.00000 0.00000 -0.00000 -0.00000 3.16998 R3 2.54894 0.00000 0.00000 0.00000 0.00000 2.54894 R4 2.60205 0.00000 0.00000 -0.00000 -0.00000 2.60205 R5 1.82362 0.00000 0.00000 -0.00000 -0.00000 1.82362 R6 2.66057 0.00000 0.00000 0.00000 0.00000 2.66057 R7 2.56484 -0.00000 0.00000 -0.00000 -0.00000 2.56484 R8 2.49020 0.00000 0.00000 0.00000 0.00000 2.49020 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48890 0.00000 0.00000 0.00000 0.00000 2.48890 R11 2.53983 -0.00000 0.00000 -0.00000 -0.00000 2.53983 R12 2.71938 0.00000 0.00000 0.00000 0.00000 2.71938 R13 2.53289 -0.00000 0.00000 -0.00000 -0.00000 2.53289 R14 2.51933 0.00000 0.00000 0.00000 0.00000 2.51933 R15 2.19013 -0.00000 0.00000 -0.00000 -0.00000 2.19013 R16 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 R17 2.03322 0.00000 0.00000 0.00000 0.00000 2.03322 R18 2.92184 -0.00000 0.00000 -0.00000 -0.00000 2.92184 R19 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 R20 2.05593 0.00000 0.00000 -0.00000 -0.00000 2.05593 R21 2.93987 -0.00000 0.00000 -0.00000 -0.00000 2.93987 R22 2.78210 -0.00000 0.00000 -0.00000 -0.00000 2.78210 R23 2.63453 0.00000 0.00000 0.00000 0.00000 2.63453 R24 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R25 2.61313 0.00000 0.00000 -0.00000 -0.00000 2.61313 R26 2.03950 -0.00000 0.00000 0.00000 0.00000 2.03950 R27 2.63040 -0.00000 0.00000 0.00000 0.00000 2.63040 R28 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R29 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R30 2.58103 0.00000 0.00000 0.00000 0.00000 2.58103 R31 2.60198 0.00000 0.00000 0.00000 0.00000 2.60198 R32 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R33 2.65196 0.00000 0.00000 0.00000 0.00000 2.65196 R34 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R35 2.77336 -0.00000 0.00000 0.00000 0.00000 2.77336 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64203 -0.00000 0.00000 0.00000 0.00000 2.64203 R38 2.61226 0.00000 0.00000 0.00000 0.00000 2.61226 R39 2.04115 -0.00000 0.00000 -0.00000 -0.00000 2.04115 R40 2.64061 0.00000 0.00000 -0.00000 -0.00000 2.64061 R41 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R42 2.64224 0.00000 0.00000 0.00000 0.00000 2.64224 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R45 2.04088 0.00000 0.00000 0.00000 0.00000 2.04088 R46 2.04027 -0.00000 0.00000 -0.00000 -0.00000 2.04027 A1 1.55285 -0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.90683 0.00000 0.00000 -0.00000 -0.00000 1.90683 A3 1.78884 0.00000 0.00000 0.00000 0.00000 1.78884 A4 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A5 1.91586 -0.00000 0.00000 0.00000 0.00000 1.91586 A6 2.10704 0.00000 0.00000 0.00000 0.00000 2.10704 A7 2.25355 0.00000 0.00000 0.00000 0.00000 2.25355 A8 1.95728 0.00000 0.00000 0.00000 0.00000 1.95728 A9 2.01039 -0.00000 0.00000 -0.00000 -0.00000 2.01039 A10 2.15088 0.00000 0.00000 -0.00000 -0.00000 2.15088 A11 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A12 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A13 2.21961 0.00000 0.00000 0.00000 0.00000 2.21961 A14 2.13907 -0.00000 0.00000 -0.00000 -0.00000 2.13907 A15 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A16 1.87871 -0.00000 0.00000 -0.00000 -0.00000 1.87871 A17 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A18 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A19 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A20 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92175 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95229 -0.00000 0.00000 -0.00000 -0.00000 1.95229 A23 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A24 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A25 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A26 1.85623 -0.00000 0.00000 -0.00000 -0.00000 1.85623 A27 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A28 2.12497 0.00000 0.00000 -0.00000 -0.00000 2.12497 A29 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 A30 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A31 2.13949 -0.00000 0.00000 0.00000 0.00000 2.13949 A32 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A33 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A34 2.08885 0.00000 0.00000 0.00000 0.00000 2.08885 A35 2.13156 -0.00000 0.00000 -0.00000 -0.00000 2.13156 A36 2.08598 0.00000 0.00000 0.00000 0.00000 2.08598 A37 2.05558 -0.00000 0.00000 -0.00000 -0.00000 2.05557 A38 2.14076 -0.00000 0.00000 0.00000 0.00000 2.14076 A39 2.05581 -0.00000 0.00000 -0.00000 -0.00000 2.05581 A40 2.03500 -0.00000 0.00000 -0.00000 -0.00000 2.03500 A41 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A42 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A43 2.22631 0.00000 0.00000 0.00000 0.00000 2.22631 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A46 1.96819 0.00000 0.00000 -0.00000 -0.00000 1.96819 A47 2.19329 0.00000 0.00000 0.00000 0.00000 2.19329 A48 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A49 1.95301 0.00000 0.00000 0.00000 0.00000 1.95301 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.22990 -0.00000 0.00000 0.00000 0.00000 2.22990 A52 1.99342 -0.00000 0.00000 -0.00000 -0.00000 1.99342 A53 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A56 2.07880 -0.00000 0.00000 0.00000 0.00000 2.07880 A57 2.08347 0.00000 0.00000 -0.00000 -0.00000 2.08347 A58 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A59 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A60 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07172 A61 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A62 2.09991 0.00000 0.00000 -0.00000 -0.00000 2.09991 A63 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A64 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A65 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A66 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A67 2.08772 -0.00000 0.00000 0.00000 0.00000 2.08772 A68 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A71 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A72 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A73 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D2 3.08076 0.00000 0.00000 0.00000 0.00000 3.08076 D3 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D4 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.84921 -0.00000 0.00000 -0.00000 -0.00000 -2.84921 D6 -0.76898 0.00000 0.00000 0.00000 0.00000 -0.76898 D7 1.31453 -0.00000 0.00000 -0.00000 -0.00000 1.31452 D8 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.01134 -0.00000 0.00000 -0.00000 -0.00000 -0.01134 D11 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D12 -0.01281 0.00000 0.00000 0.00000 0.00000 -0.01281 D13 -3.04081 -0.00000 0.00000 -0.00000 -0.00000 -3.04081 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D16 0.01599 0.00000 0.00000 -0.00000 -0.00000 0.01599 D17 -3.12848 0.00000 0.00000 0.00000 0.00000 -3.12848 D18 3.03165 0.00000 0.00000 0.00000 0.00000 3.03165 D19 -0.11282 0.00000 0.00000 0.00000 0.00000 -0.11282 D20 1.75923 -0.00000 0.00000 -0.00000 -0.00000 1.75923 D21 -0.34834 -0.00000 0.00000 -0.00000 -0.00000 -0.34834 D22 -2.44096 0.00000 0.00000 -0.00000 -0.00000 -2.44096 D23 -1.24443 -0.00000 0.00000 -0.00000 -0.00000 -1.24443 D24 2.93118 -0.00000 0.00000 -0.00000 -0.00000 2.93118 D25 0.83857 0.00000 0.00000 -0.00000 -0.00000 0.83857 D26 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D27 -3.08115 -0.00000 0.00000 -0.00000 -0.00000 -3.08115 D28 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D29 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D30 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D31 -0.89064 0.00000 0.00000 0.00000 0.00000 -0.89064 D32 -2.94733 0.00000 0.00000 0.00000 0.00000 -2.94733 D33 -2.99353 -0.00000 0.00000 0.00000 0.00000 -2.99353 D34 1.18737 -0.00000 0.00000 0.00000 0.00000 1.18737 D35 -0.86932 0.00000 0.00000 0.00000 0.00000 -0.86932 D36 -0.88897 -0.00000 0.00000 0.00000 0.00000 -0.88897 D37 -2.99125 -0.00000 0.00000 0.00000 0.00000 -2.99125 D38 1.23524 0.00000 0.00000 0.00000 0.00000 1.23525 D39 -0.06873 -0.00000 0.00000 0.00000 0.00000 -0.06873 D40 -3.12359 -0.00000 0.00000 0.00000 0.00000 -3.12359 D41 1.95887 -0.00000 0.00000 0.00000 0.00000 1.95887 D42 -1.09599 -0.00000 0.00000 0.00000 0.00000 -1.09599 D43 -2.21062 0.00000 0.00000 0.00000 0.00000 -2.21061 D44 1.01771 -0.00000 0.00000 0.00000 0.00000 1.01771 D45 0.10505 -0.00000 0.00000 -0.00000 -0.00000 0.10505 D46 -3.02660 -0.00000 0.00000 -0.00000 -0.00000 -3.02660 D47 -1.94504 -0.00000 0.00000 -0.00000 -0.00000 -1.94505 D48 1.20649 -0.00000 0.00000 -0.00000 -0.00000 1.20649 D49 2.24405 -0.00000 0.00000 -0.00000 -0.00000 2.24404 D50 -0.88760 -0.00000 0.00000 -0.00000 -0.00000 -0.88761 D51 -3.08648 -0.00000 0.00000 -0.00000 -0.00000 -3.08648 D52 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D53 -0.02855 -0.00000 0.00000 -0.00000 -0.00000 -0.02855 D54 3.05226 0.00000 0.00000 0.00000 0.00000 3.05226 D55 0.04025 0.00000 0.00000 0.00000 0.00000 0.04025 D56 3.13499 0.00000 0.00000 0.00000 0.00000 3.13499 D57 -3.01604 0.00000 0.00000 0.00000 0.00000 -3.01604 D58 0.07870 0.00000 0.00000 0.00000 0.00000 0.07870 D59 3.13606 0.00000 0.00000 -0.00000 -0.00000 3.13606 D60 -0.05224 -0.00000 0.00000 -0.00000 -0.00000 -0.05224 D61 0.05302 -0.00000 0.00000 -0.00000 -0.00000 0.05302 D62 -3.13529 -0.00000 0.00000 -0.00000 -0.00000 -3.13529 D63 -3.10147 0.00000 0.00000 0.00000 0.00000 -3.10147 D64 0.08386 0.00000 0.00000 0.00000 0.00000 0.08386 D65 0.08754 0.00000 0.00000 0.00000 0.00000 0.08754 D66 -3.01032 0.00000 0.00000 0.00000 0.00000 -3.01032 D67 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D68 3.05722 -0.00000 0.00000 -0.00000 -0.00000 3.05721 D69 3.04910 -0.00000 0.00000 -0.00000 -0.00000 3.04910 D70 -0.04433 -0.00000 0.00000 -0.00000 -0.00000 -0.04433 D71 0.08630 -0.00000 0.00000 0.00000 0.00000 0.08630 D72 -3.11482 0.00000 0.00000 0.00000 0.00000 -3.11482 D73 -3.06509 -0.00000 0.00000 -0.00000 -0.00000 -3.06509 D74 0.01697 -0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D76 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D77 -3.13293 0.00000 0.00000 -0.00000 -0.00000 -3.13293 D78 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D79 -3.08792 -0.00000 0.00000 -0.00003 -0.00003 -3.08794 D80 0.05474 -0.00000 0.00000 -0.00002 -0.00002 0.05471 D81 0.06407 -0.00000 0.00000 -0.00003 -0.00003 0.06404 D82 -3.07646 -0.00000 0.00000 -0.00003 -0.00003 -3.07649 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.00773 -0.00000 0.00000 -0.00000 -0.00000 0.00773 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D87 3.13861 0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D91 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D92 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D93 3.13646 0.00000 0.00000 0.00000 0.00000 3.13646 D94 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D97 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D98 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D101 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D102 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.876464D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7667 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6775 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3488 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3769 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4079 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3178 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3171 -DE/DX = 0.0 ! ! R11 R(8,12) 1.344 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3403 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3332 -DE/DX = 0.0 ! ! R15 R(10,31) 1.159 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5462 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0879 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5557 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4722 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3906 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3919 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3845 -DE/DX = 0.0 ! ! R29 R(18,35) 1.086 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3658 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3769 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4034 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0775 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4676 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0801 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3812 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9715 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2532 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4932 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2765 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7707 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7245 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1188 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1441 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1868 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2362 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5754 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2656 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1745 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5597 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5906 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.642 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.861 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4629 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1809 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1082 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9319 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8581 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1205 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9622 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.704 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.3539 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8906 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7515 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1776 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3424 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.584 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9838 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1343 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6823 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.1296 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.5176 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.7758 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6565 -DE/DX = 0.0 ! ! A39 A(18,19,20) 117.7892 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.5972 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5575 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.7916 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.558 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.043 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3968 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.769 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6664 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4884 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8992 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3361 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7636 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2145 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3827 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4004 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5192 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1068 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.374 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5146 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7839 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.701 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6647 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3159 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0193 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2573 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8356 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.907 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6175 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.98 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4025 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5717 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1419 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2863 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0175 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9808 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3312 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5146 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1195 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7697 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2475 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0595 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.3167 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1833 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7255 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6495 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5249 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7342 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.2255 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3406 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2099 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9162 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2486 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.701 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.4638 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7965 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9585 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.8565 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3007 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9442 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0463 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.458 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5371 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3712 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8391 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4222 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.0296 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.8694 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5166 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0316 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.8082 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9341 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3859 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.7744 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.938 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.9686 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.235 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7956 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.6588 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3106 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.0189 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4114 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4429 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1269 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5742 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.856 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8422 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3248 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6356 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.8818 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.3063 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6217 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.8062 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5092 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6833 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9932 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0377 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6387 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7009 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.8047 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0158 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.4786 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2013 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.1655 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7006 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5397 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.9449 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.466 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6169 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9723 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1143 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5511 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.5038 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0669 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.9261 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.1349 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6693 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.2698 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.819 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4431 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1199 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.618 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8289 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0894 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1115 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9702 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0372 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9639 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7061 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2206 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0552 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9616 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8717 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1115 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0636 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9783 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9532 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0049 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0204 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9378 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9375 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233529 5.343869 7.762153 2 9 0 -0.194136 7.364221 1.411641 3 9 0 2.990891 10.101070 4.849364 4 8 0 2.755030 5.899292 5.089552 5 1 0 1.811849 5.708089 5.018057 6 7 0 4.878220 6.224137 1.533838 7 7 0 4.822155 8.232169 2.564844 8 7 0 4.703248 7.230536 3.464211 9 7 0 1.900216 7.716739 8.766761 10 7 0 -0.130808 9.169708 15.926183 11 6 0 4.928108 7.576309 1.427615 12 6 0 4.727041 6.045455 2.830643 13 6 0 4.437064 7.514194 4.849671 14 6 0 2.941337 7.292353 5.172518 15 6 0 2.057298 8.057103 4.145939 16 6 0 1.276686 7.346069 3.235618 17 6 0 0.554575 8.056641 2.294449 18 6 0 0.537564 9.448277 2.270508 19 6 0 1.343656 10.155484 3.146260 20 6 0 2.095172 9.442865 4.036695 21 6 0 2.586650 7.821012 6.499979 22 6 0 2.230696 7.104948 7.620885 23 6 0 1.795475 5.502638 9.373624 24 6 0 1.660186 6.848034 9.749151 25 6 0 1.278860 7.323873 11.084071 26 6 0 1.083640 6.438358 12.146933 27 6 0 0.720999 6.909010 13.395077 28 6 0 0.549533 8.281511 13.593656 29 6 0 0.744416 9.176052 12.536863 30 6 0 1.106482 8.695391 11.293631 31 6 0 0.174149 8.771628 14.881322 32 1 0 5.052644 8.090689 0.489253 33 1 0 4.634910 5.108477 3.351431 34 1 0 1.258516 6.267439 3.203574 35 1 0 -0.148504 9.934284 1.583057 36 1 0 2.594656 8.895070 6.619307 37 1 0 1.646887 4.628551 9.985835 38 1 0 1.216638 5.374965 12.012065 39 1 0 0.571516 6.221785 14.214444 40 1 0 0.611019 10.235974 12.695435 41 1 0 1.258779 9.376372 10.469774 42 1 0 4.715252 8.544902 5.033080 43 1 0 5.022907 6.850459 5.482031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092559 0.000000 3 F 5.629289 5.427033 0.000000 4 O 2.779075 4.936662 4.215241 0.000000 5 H 2.800096 4.446682 4.551580 0.965018 0.000000 6 N 6.823575 5.200338 5.439240 4.154102 4.669980 7 N 6.485005 5.219808 3.473522 4.011169 4.631542 8 N 5.303897 5.311807 3.618119 2.865221 3.618351 9 N 2.598239 7.655610 4.713873 4.189950 4.253853 10 N 9.320865 14.626542 11.545924 11.681450 11.607926 11 C 7.236776 5.126658 4.672857 4.576509 5.108091 12 C 5.570424 5.288733 4.851543 3.002143 3.660183 13 C 4.248344 5.769798 2.963671 2.344075 3.190944 14 C 3.317196 4.896995 2.827680 1.407911 1.951792 15 C 4.524346 3.609076 2.354613 2.456295 2.517678 16 C 5.041217 2.343191 3.623907 2.777721 2.479206 17 C 6.330388 1.348839 4.079573 4.160379 3.809786 18 C 7.062622 2.369879 3.618764 5.045737 4.812674 19 C 6.726811 3.628342 2.370001 4.887078 4.847901 20 C 5.540753 4.056181 1.376945 3.755107 3.871936 21 C 2.802502 5.816582 2.843695 2.389700 2.694598 22 C 1.766739 6.670963 4.151623 2.852399 2.983516 23 C 1.677479 8.415297 6.560757 4.408101 4.360441 24 C 2.557224 8.556812 6.030002 4.879617 4.868853 25 C 3.983333 9.784030 7.036721 6.335832 6.300108 26 C 4.663308 10.850642 8.384961 7.272604 7.203087 27 C 6.038812 12.026946 9.400578 8.610376 8.532681 28 C 6.743293 12.239116 9.259247 9.102690 9.041949 29 C 6.300868 11.310799 8.062254 8.381060 8.348570 30 C 4.997427 10.055713 6.859702 7.001892 6.986011 31 C 8.165362 13.548016 10.504362 10.525684 10.457119 32 H 8.269674 5.376547 5.225229 5.589633 6.057194 33 H 5.027575 5.671936 5.465582 2.679627 3.332694 34 H 4.752291 2.554243 4.517353 2.435569 1.977725 35 H 8.057744 2.576178 4.533474 6.083353 5.788172 36 H 3.748005 6.102512 2.178104 3.367574 3.651525 37 H 2.408441 9.186406 7.624837 5.178450 5.086397 38 H 4.369987 10.877335 8.762895 7.110750 7.027190 39 H 6.720497 12.876457 10.421465 9.388045 9.293860 40 H 7.134599 11.671300 8.200172 9.014047 8.993657 41 H 4.954032 9.391991 5.925741 6.578423 6.594195 42 H 4.883995 6.213769 2.329985 3.293162 4.059247 43 H 3.905048 6.636985 3.885335 2.490387 3.439648 6 7 8 9 10 6 N 0.000000 7 N 2.257943 0.000000 8 N 2.183986 1.351396 0.000000 9 N 7.963136 6.875113 6.017509 0.000000 10 N 15.521158 14.280624 13.506637 7.582448 0.000000 11 C 1.357255 1.317068 2.077943 7.940460 15.438265 12 C 1.317758 2.204862 1.344021 6.783924 14.312681 13 C 3.585194 2.425741 1.439032 4.671211 12.095260 14 C 4.258238 3.349731 2.454886 3.765981 11.340364 15 C 4.259159 3.189819 2.854649 4.636002 12.033281 16 C 4.138336 3.715570 3.436121 5.578505 12.897951 17 C 4.757153 4.279739 4.388882 6.619448 13.694263 18 C 5.457018 4.463549 4.867877 6.859763 13.674860 19 C 5.527073 4.017106 4.465789 6.152013 12.902412 20 C 4.936584 3.326946 3.467593 5.038952 12.099154 21 C 5.697707 4.544428 3.747604 2.370730 9.902367 22 C 6.696070 5.792223 4.838101 1.340349 8.877945 23 C 8.454947 7.935403 6.808960 2.298151 7.752032 24 C 8.845132 7.970455 6.993354 1.333174 6.837658 25 C 10.265075 9.271309 8.354484 2.431122 5.370319 26 C 11.273088 10.440819 9.440273 3.704945 4.818495 27 C 12.587316 11.656080 10.704381 4.843996 3.498975 28 C 12.977270 11.827613 10.998343 5.044029 2.586976 29 C 12.118939 10.814807 10.088131 4.204657 3.500507 30 C 10.751124 9.498028 8.739699 2.823624 4.818340 31 C 14.379615 13.175379 12.378938 6.440494 1.158966 32 H 2.146065 2.093135 3.116459 8.865369 16.319659 33 H 2.146519 3.226644 2.126152 6.603588 14.047422 34 H 3.986496 4.119183 3.586316 5.784574 13.123192 35 H 6.247845 5.344956 5.864171 7.792327 14.363501 36 H 6.181467 4.673314 4.143846 2.546030 9.701625 37 H 9.188234 8.839655 7.657887 3.329748 7.685705 38 H 11.132005 10.507777 9.416231 4.059949 5.615693 39 H 13.391992 12.562753 11.560981 5.803239 3.480454 40 H 12.604963 11.152479 10.535392 4.841803 3.482092 41 H 10.143367 8.746129 8.096104 2.462941 5.634364 42 H 4.202048 2.490265 2.046718 4.748753 11.938776 43 H 4.000180 3.234101 2.078037 4.614227 11.875185 11 12 13 14 15 11 C 0.000000 12 C 2.086248 0.000000 13 C 3.457666 2.513514 0.000000 14 C 4.248787 3.198105 1.546171 0.000000 15 C 3.982713 3.592250 2.540331 1.555710 0.000000 16 C 4.081025 3.709521 3.552664 2.554511 1.394133 17 C 4.484408 4.662815 4.679437 3.816287 2.384573 18 C 4.846814 5.426294 5.059532 4.341405 2.786072 19 C 4.738584 5.332846 4.409898 3.854325 2.431428 20 C 4.279820 4.463596 3.140886 2.575032 1.390577 21 C 5.592065 4.604118 2.498337 1.472222 2.424347 22 C 6.771618 5.504606 3.565834 2.556293 3.607204 23 C 8.789344 7.190225 5.611640 4.708011 5.824306 24 C 8.969819 7.610222 5.670954 4.773294 5.745914 25 C 10.326078 9.035673 6.991296 6.140951 7.020062 26 C 11.444591 10.011094 8.102648 7.267930 8.220964 27 C 12.702961 11.331433 9.338059 8.525687 9.415433 28 C 12.949200 11.759846 9.599945 8.809922 9.569905 29 C 11.978224 10.948637 8.688518 7.912544 8.566406 30 C 10.639335 9.578767 7.349329 6.542418 7.238852 31 C 14.318909 13.167373 10.972129 10.203257 10.922694 32 H 1.077320 3.125877 4.441230 5.198839 4.727005 33 H 3.142807 1.075935 2.841010 3.309662 3.996214 34 H 4.281715 3.495571 3.790409 2.785512 2.174627 35 H 5.599661 6.360064 6.128218 5.423205 3.867523 36 H 5.842756 5.198206 2.903945 2.186798 2.666176 37 H 9.628023 7.917811 6.518604 5.651500 6.784378 38 H 11.430290 9.852462 8.139247 7.309608 8.353234 39 H 13.576363 12.119835 10.213312 9.408431 10.341699 40 H 12.356166 11.481124 9.143452 8.407709 8.940530 41 H 9.922946 9.026637 6.719730 5.935913 6.509147 42 H 3.739366 3.331382 1.083230 2.176028 2.844238 43 H 4.119968 2.786652 1.087950 2.150350 3.469290 16 17 18 19 20 16 C 0.000000 17 C 1.382808 0.000000 18 C 2.428378 1.391946 0.000000 19 C 2.811634 2.398619 1.384511 0.000000 20 C 2.389184 2.707485 2.354908 1.365824 0.000000 21 C 3.549314 4.676680 4.973447 4.271092 2.989937 22 C 4.494312 5.664452 6.081482 5.487702 4.281429 23 C 6.429813 7.627417 8.222206 7.786731 6.640634 24 C 6.543792 7.632541 7.996977 7.391724 6.289237 25 C 7.848484 8.849801 9.096236 8.427993 7.404188 26 C 8.959505 9.998509 10.339322 9.741496 8.707825 27 C 10.184027 11.161035 11.412168 10.768730 9.792246 28 C 10.425581 11.301445 11.383109 10.643800 9.750551 29 C 9.494488 10.305152 10.272047 9.460539 8.610957 30 C 8.171977 9.038688 9.072335 8.280566 7.362020 31 C 11.784321 12.612902 12.634183 11.874110 11.033894 32 H 4.728090 4.846908 5.040025 5.007959 4.812418 33 H 4.037066 5.143736 6.065518 6.028825 5.070185 34 H 1.079259 2.126802 3.392362 3.889400 3.387834 35 H 3.385408 2.127427 1.086040 2.172344 3.360940 36 H 3.947885 4.854821 4.842491 3.900730 2.686903 37 H 7.286108 8.491311 9.164422 8.798791 7.666214 38 H 8.995270 10.102563 10.580688 10.073331 8.995897 39 H 11.058747 12.060400 12.372106 11.771783 10.783480 40 H 9.913768 10.627002 10.454902 9.577576 8.820743 41 H 7.513685 8.311049 8.231239 7.365329 6.487563 42 H 4.061010 5.004971 5.089299 4.185896 2.943457 43 H 4.396154 5.619746 6.097610 5.469544 4.169077 21 22 23 24 25 21 C 0.000000 22 C 1.376910 0.000000 23 C 3.776063 2.414314 0.000000 24 C 3.515983 2.218333 1.403359 0.000000 25 C 4.792845 3.598274 2.551356 1.467598 0.000000 26 C 6.004903 4.716481 3.012229 2.499920 1.397113 27 C 7.201026 5.971505 4.393685 3.765444 2.413311 28 C 7.394738 6.315425 5.204150 4.250721 2.783344 29 C 6.455534 5.537629 4.960320 3.745616 2.413877 30 C 5.092596 4.157214 3.788775 2.470777 1.398103 31 C 8.773297 7.727946 6.606794 5.678706 4.211353 32 H 6.502513 7.732739 9.810158 9.939751 11.272959 33 H 4.633203 5.290972 6.669675 7.266764 8.715777 34 H 3.878636 4.599912 6.240414 6.583540 7.951018 35 H 6.010251 7.079626 9.171232 8.915234 9.955947 36 H 1.080695 2.083305 4.442246 3.854804 4.912647 37 H 4.819352 3.473667 1.077454 2.232107 2.933654 38 H 6.184107 4.827382 2.704205 2.736321 2.159465 39 H 8.132112 6.856228 5.044679 4.638559 3.393253 40 H 6.936774 6.178813 5.902697 4.610800 3.394531 41 H 4.465608 3.770962 4.061454 2.659496 2.142549 42 H 2.684540 3.865646 6.051512 5.869763 7.064998 43 H 2.813102 3.526458 5.232345 5.432882 6.754618 26 27 28 29 30 26 C 0.000000 27 C 1.382348 0.000000 28 C 2.403225 1.397352 0.000000 29 C 2.786052 2.424161 1.398211 0.000000 30 C 2.413057 2.784929 2.402416 1.381214 0.000000 31 C 3.707857 2.444854 1.428010 2.446478 3.707638 32 H 12.425163 13.664545 13.857842 12.840706 11.518352 33 H 9.578150 10.928653 11.474390 10.772802 9.401825 34 H 8.946701 10.225814 10.607212 9.789515 8.447905 35 H 11.195319 12.224244 12.143863 11.016264 9.869402 36 H 6.234842 7.305210 7.293869 6.206433 4.909567 37 H 2.874543 4.204843 5.250207 5.291688 4.305991 38 H 1.080131 2.124070 3.375569 3.866092 3.399046 39 H 2.140975 1.079808 2.151355 3.401744 3.864720 40 H 3.866020 3.401512 2.151861 1.079988 2.141012 41 H 3.387545 3.864515 3.385319 2.139522 1.079662 42 H 8.260329 9.410271 9.523972 8.513087 7.227750 43 H 7.752972 9.007005 9.373230 8.572311 7.246852 31 32 33 34 35 31 C 0.000000 32 H 15.211674 0.000000 33 H 12.894008 4.154534 0.000000 34 H 11.992356 5.008711 3.572827 0.000000 35 H 13.352892 5.625584 7.021155 4.248711 0.000000 36 H 8.610168 6.653291 5.401846 4.511867 5.828268 37 H 6.580262 10.666332 7.292045 6.988264 10.098560 38 H 4.566918 12.444489 9.314622 8.853687 11.463648 39 H 2.665394 14.558645 11.651423 11.032375 13.185333 40 H 2.667071 13.165149 11.392688 10.308440 11.142389 41 H 4.583000 10.754403 8.960134 7.903362 9.014736 42 H 10.847160 4.578919 3.826672 4.525810 6.122840 43 H 10.749326 5.144598 2.779298 4.438685 7.173248 36 37 38 39 40 36 H 0.000000 37 H 5.516789 0.000000 38 H 6.585736 2.201786 0.000000 39 H 8.302147 4.644992 2.446172 0.000000 40 H 6.530863 6.313331 4.946026 4.292162 0.000000 41 H 4.103939 4.788176 4.288554 4.944320 2.472261 42 H 2.671265 7.020146 8.425856 10.337546 8.855289 43 H 3.371978 6.051333 7.701047 9.821667 9.108220 41 42 43 41 H 0.000000 42 H 6.495860 0.000000 43 H 6.739917 1.779704 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355841 0.0584247 0.0556256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33808 -24.89384 -24.88855 -19.36048 -14.57525 Alpha occ. eigenvalues -- -14.52093 -14.50892 -14.49253 -14.47601 -10.42131 Alpha occ. eigenvalues -- -10.41133 -10.39190 -10.39056 -10.39042 -10.38151 Alpha occ. eigenvalues -- -10.38048 -10.37711 -10.37208 -10.36707 -10.36270 Alpha occ. eigenvalues -- -10.35689 -10.35412 -10.34386 -10.34317 -10.34234 Alpha occ. eigenvalues -- -10.33933 -10.33472 -10.32133 -10.31087 -10.28037 Alpha occ. eigenvalues -- -8.12429 -6.06069 -6.05717 -6.05556 -1.25357 Alpha occ. eigenvalues -- -1.24157 -1.12042 -1.10568 -1.03605 -0.94810 Alpha occ. eigenvalues -- -0.94183 -0.91677 -0.89545 -0.87836 -0.86949 Alpha occ. eigenvalues -- -0.86551 -0.83400 -0.80089 -0.79975 -0.77069 Alpha occ. eigenvalues -- -0.76032 -0.74572 -0.69544 -0.68586 -0.65877 Alpha occ. eigenvalues -- -0.65544 -0.63902 -0.62948 -0.62621 -0.61612 Alpha occ. eigenvalues -- -0.60309 -0.59006 -0.57258 -0.56839 -0.55225 Alpha occ. eigenvalues -- -0.54338 -0.53719 -0.52482 -0.51536 -0.51395 Alpha occ. eigenvalues -- -0.49875 -0.49035 -0.48365 -0.47960 -0.47632 Alpha occ. eigenvalues -- -0.47617 -0.46283 -0.46090 -0.45526 -0.45197 Alpha occ. eigenvalues -- -0.44501 -0.44103 -0.43624 -0.43168 -0.42918 Alpha occ. eigenvalues -- -0.42552 -0.40713 -0.40410 -0.39222 -0.39075 Alpha occ. eigenvalues -- -0.38897 -0.38340 -0.37451 -0.36361 -0.35894 Alpha occ. eigenvalues -- -0.35358 -0.34316 -0.34154 -0.33182 -0.32946 Alpha occ. eigenvalues -- -0.31031 -0.30312 -0.29377 -0.28587 -0.27309 Alpha occ. eigenvalues -- -0.26614 -0.24475 -0.19458 Alpha virt. eigenvalues -- -0.15312 -0.06959 -0.01971 -0.00959 0.00735 Alpha virt. eigenvalues -- 0.01283 0.01610 0.02282 0.03777 0.04131 Alpha virt. eigenvalues -- 0.06003 0.07221 0.09144 0.10750 0.10990 Alpha virt. eigenvalues -- 0.11587 0.12543 0.13498 0.14493 0.14862 Alpha virt. eigenvalues -- 0.15643 0.15972 0.16497 0.17451 0.17665 Alpha virt. eigenvalues -- 0.18255 0.18377 0.18455 0.19044 0.20009 Alpha virt. eigenvalues -- 0.20551 0.21285 0.21445 0.22762 0.22986 Alpha virt. eigenvalues -- 0.23758 0.24892 0.25422 0.26513 0.27812 Alpha virt. eigenvalues -- 0.28144 0.29430 0.30194 0.30848 0.31309 Alpha virt. eigenvalues -- 0.32946 0.33327 0.35164 0.35324 0.35904 Alpha virt. eigenvalues -- 0.36908 0.37966 0.39306 0.40605 0.40920 Alpha virt. eigenvalues -- 0.42125 0.43984 0.45291 0.45772 0.47155 Alpha virt. eigenvalues -- 0.48014 0.49054 0.49722 0.49936 0.50606 Alpha virt. eigenvalues -- 0.50832 0.52025 0.52640 0.53615 0.53678 Alpha virt. eigenvalues -- 0.54046 0.54718 0.55426 0.55620 0.56210 Alpha virt. eigenvalues -- 0.56456 0.56931 0.57488 0.58289 0.58397 Alpha virt. eigenvalues -- 0.59113 0.59772 0.60099 0.60299 0.60655 Alpha virt. eigenvalues -- 0.61466 0.62079 0.62549 0.62822 0.63090 Alpha virt. eigenvalues -- 0.64399 0.64759 0.65384 0.66284 0.66719 Alpha virt. eigenvalues -- 0.66903 0.67446 0.67632 0.68050 0.69011 Alpha virt. eigenvalues -- 0.70719 0.70876 0.71513 0.71828 0.72856 Alpha virt. eigenvalues -- 0.73054 0.73262 0.74094 0.75134 0.76337 Alpha virt. eigenvalues -- 0.76736 0.77280 0.77791 0.77974 0.78905 Alpha virt. eigenvalues -- 0.79258 0.79596 0.80099 0.80578 0.80957 Alpha virt. eigenvalues -- 0.82517 0.82764 0.83628 0.83895 0.84308 Alpha virt. eigenvalues -- 0.84573 0.85209 0.86175 0.86791 0.87012 Alpha virt. eigenvalues -- 0.87306 0.88072 0.88735 0.88981 0.89408 Alpha virt. eigenvalues -- 0.90363 0.90589 0.90974 0.92182 0.92970 Alpha virt. eigenvalues -- 0.93357 0.94334 0.94764 0.95518 0.96891 Alpha virt. eigenvalues -- 0.98415 0.99144 0.99550 1.00545 1.01781 Alpha virt. eigenvalues -- 1.02088 1.03175 1.04639 1.05750 1.06716 Alpha virt. eigenvalues -- 1.08078 1.10532 1.11398 1.12083 1.13624 Alpha virt. eigenvalues -- 1.14199 1.15763 1.16922 1.17051 1.18486 Alpha virt. eigenvalues -- 1.19808 1.21624 1.21863 1.23067 1.23496 Alpha virt. eigenvalues -- 1.24280 1.24931 1.25507 1.25851 1.27689 Alpha virt. eigenvalues -- 1.28295 1.30103 1.30423 1.30891 1.31377 Alpha virt. eigenvalues -- 1.32167 1.33526 1.35425 1.35800 1.35971 Alpha virt. eigenvalues -- 1.36679 1.37172 1.37481 1.37833 1.38785 Alpha virt. eigenvalues -- 1.39361 1.40597 1.41806 1.42545 1.43385 Alpha virt. eigenvalues -- 1.44119 1.44694 1.46175 1.47286 1.47660 Alpha virt. eigenvalues -- 1.48028 1.49393 1.50179 1.50396 1.50937 Alpha virt. eigenvalues -- 1.51818 1.52890 1.53983 1.54249 1.56623 Alpha virt. eigenvalues -- 1.58245 1.59304 1.61973 1.63372 1.63869 Alpha virt. eigenvalues -- 1.66730 1.67171 1.68716 1.70444 1.71986 Alpha virt. eigenvalues -- 1.73356 1.74616 1.76023 1.76349 1.77237 Alpha virt. eigenvalues -- 1.78072 1.78459 1.79201 1.79807 1.80915 Alpha virt. eigenvalues -- 1.82144 1.82312 1.83433 1.84454 1.85089 Alpha virt. eigenvalues -- 1.85610 1.87738 1.88476 1.88771 1.89237 Alpha virt. eigenvalues -- 1.90138 1.91206 1.91621 1.92119 1.92284 Alpha virt. eigenvalues -- 1.92890 1.93157 1.95376 1.95754 1.96016 Alpha virt. eigenvalues -- 1.96475 1.96865 1.97284 1.98586 1.99754 Alpha virt. eigenvalues -- 2.00028 2.00946 2.02091 2.03056 2.03535 Alpha virt. eigenvalues -- 2.04515 2.05669 2.05929 2.06868 2.07366 Alpha virt. eigenvalues -- 2.08202 2.09521 2.10493 2.11182 2.11270 Alpha virt. eigenvalues -- 2.12606 2.13481 2.15051 2.16491 2.17006 Alpha virt. eigenvalues -- 2.19114 2.20019 2.21762 2.22980 2.24284 Alpha virt. eigenvalues -- 2.24849 2.25115 2.26248 2.27222 2.27451 Alpha virt. eigenvalues -- 2.28066 2.29856 2.30204 2.30577 2.31341 Alpha virt. eigenvalues -- 2.32012 2.32659 2.34491 2.35690 2.36916 Alpha virt. eigenvalues -- 2.37395 2.38798 2.39144 2.39716 2.40091 Alpha virt. eigenvalues -- 2.42332 2.43123 2.43475 2.43864 2.44779 Alpha virt. eigenvalues -- 2.46607 2.47075 2.48136 2.48772 2.49259 Alpha virt. eigenvalues -- 2.49838 2.50942 2.51700 2.52428 2.52751 Alpha virt. eigenvalues -- 2.54357 2.55462 2.56998 2.58606 2.59354 Alpha virt. eigenvalues -- 2.59621 2.60232 2.61372 2.62477 2.63159 Alpha virt. eigenvalues -- 2.63286 2.63998 2.64497 2.65545 2.66138 Alpha virt. eigenvalues -- 2.66783 2.67353 2.69343 2.70210 2.71034 Alpha virt. eigenvalues -- 2.71913 2.74106 2.75728 2.76436 2.77425 Alpha virt. eigenvalues -- 2.80038 2.81699 2.82057 2.82588 2.82703 Alpha virt. eigenvalues -- 2.84252 2.87373 2.88694 2.90245 2.93653 Alpha virt. eigenvalues -- 2.94974 2.96211 2.97043 2.97867 3.04048 Alpha virt. eigenvalues -- 3.04893 3.06332 3.06978 3.09372 3.12285 Alpha virt. eigenvalues -- 3.14055 3.15836 3.17872 3.18354 3.20771 Alpha virt. eigenvalues -- 3.25149 3.25914 3.29890 3.32460 3.35504 Alpha virt. eigenvalues -- 3.38328 3.40851 3.41099 3.43610 3.44352 Alpha virt. eigenvalues -- 3.48048 3.50820 3.51264 3.56541 3.66719 Alpha virt. eigenvalues -- 3.80658 3.82661 3.92619 4.02321 4.04072 Alpha virt. eigenvalues -- 4.04731 4.09103 4.10870 4.11649 4.13355 Alpha virt. eigenvalues -- 4.14512 4.16342 4.17707 4.21792 4.23753 Alpha virt. eigenvalues -- 4.27630 4.32018 4.33171 4.38004 4.40184 Alpha virt. eigenvalues -- 4.40790 4.41902 4.46127 4.51094 4.60713 Alpha virt. eigenvalues -- 4.63875 4.69803 4.77225 4.88866 5.21961 Alpha virt. eigenvalues -- 5.47964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.170665 -0.000000 -0.000004 0.022213 -0.000413 0.000000 2 F -0.000000 9.124007 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.171253 0.000012 0.000001 -0.000000 4 O 0.022213 0.000000 0.000012 8.208877 0.288746 -0.000049 5 H -0.000413 -0.000000 0.000001 0.288746 0.381755 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.764665 7 N -0.000000 0.000000 -0.000022 0.000143 0.000004 -0.068731 8 N -0.000019 -0.000000 -0.000565 -0.003762 -0.000155 -0.074727 9 N -0.077755 -0.000000 -0.000008 0.000249 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000019 0.000001 0.000002 0.454084 12 C 0.000002 -0.000000 -0.000015 0.003364 -0.000423 0.506133 13 C -0.000192 0.000000 -0.002756 -0.066088 0.008335 0.006059 14 C -0.002028 -0.000021 -0.002397 0.194317 -0.025052 -0.000091 15 C 0.000884 0.004539 -0.065038 -0.036132 -0.005553 -0.000240 16 C -0.000045 -0.043371 0.001936 -0.004282 0.004483 -0.000507 17 C -0.000010 0.270589 0.000209 0.000927 -0.000012 -0.000062 18 C 0.000001 -0.043617 0.001674 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004090 -0.038443 -0.000084 0.000006 0.000003 20 C -0.000068 0.000030 0.231395 0.002627 0.000438 0.000028 21 C -0.072337 0.000000 -0.003394 -0.056170 -0.003892 -0.000002 22 C 0.273566 0.000000 0.000999 -0.007681 0.001337 0.000000 23 C 0.322661 0.000000 0.000000 0.000655 -0.000154 0.000000 24 C -0.065215 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002294 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000141 -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 -0.041831 33 H 0.000029 -0.000000 0.000000 0.005359 -0.000218 -0.030042 34 H -0.000065 -0.001235 -0.000018 0.007000 0.001091 0.000032 35 H -0.000000 0.000250 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004371 -0.000000 0.020190 0.002791 -0.000036 -0.000000 37 H -0.027376 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000032 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000089 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012879 0.003016 -0.000206 -0.000198 43 H 0.001001 -0.000000 0.000175 -0.001752 -0.000290 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077755 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000022 -0.000565 -0.000008 0.000000 0.000019 -0.000015 4 O 0.000143 -0.003762 0.000249 0.000000 0.000001 0.003364 5 H 0.000004 -0.000155 0.000008 0.000000 0.000002 -0.000423 6 N -0.068731 -0.074727 -0.000000 0.000000 0.454084 0.506133 7 N 6.787993 0.283459 -0.000000 0.000000 0.473725 -0.103779 8 N 0.283459 6.729364 0.000000 0.000000 -0.113390 0.380054 9 N -0.000000 0.000000 6.924583 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.709945 0.000000 0.000000 11 C 0.473725 -0.113390 0.000000 0.000000 4.679583 -0.118473 12 C -0.103779 0.380054 0.000000 0.000000 -0.118473 4.672994 13 C -0.050892 0.247853 -0.000029 0.000000 0.008906 -0.043416 14 C -0.002278 -0.043878 0.002868 -0.000000 -0.000107 -0.001106 15 C -0.000170 -0.011713 -0.000094 -0.000000 0.000643 -0.000115 16 C -0.001034 0.004166 -0.000001 0.000000 0.000546 0.003538 17 C 0.000129 -0.000201 -0.000000 0.000000 0.000338 0.000014 18 C -0.000126 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000115 -0.000249 -0.000001 0.000000 -0.000005 -0.000030 20 C 0.004660 -0.002840 -0.000023 0.000000 0.000073 -0.000036 21 C -0.000133 0.004843 -0.044188 0.000000 -0.000007 0.000392 22 C -0.000001 -0.000013 0.372584 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110085 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.466528 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064011 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005309 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 0.000001 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.100130 0.000000 0.000000 29 C -0.000000 0.000000 0.000648 0.000026 0.000000 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-0.030197 0.529789 4.843589 0.496642 30 C 0.496144 -0.066033 -0.046073 -0.035570 0.496642 4.946172 31 C 0.001341 0.005237 -0.039286 0.243593 -0.039844 0.004887 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005675 0.002472 0.000103 0.000001 0.000002 -0.000183 38 H -0.036292 0.372497 -0.029216 0.003578 0.000529 0.004464 39 H 0.002943 -0.027430 0.378854 -0.039605 0.004024 0.000574 40 H 0.003121 0.000502 0.004111 -0.040498 0.379497 -0.027816 41 H -0.040266 0.004602 0.000458 0.003760 -0.032795 0.376959 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000029 -0.000065 -0.000000 0.004371 2 F 0.000000 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0.006661 0.360631 -0.000013 19 C 0.000000 0.000001 0.000000 -0.000185 -0.032357 0.000173 20 C 0.000000 0.000001 -0.000010 0.003616 0.003133 0.000217 21 C 0.000000 -0.000000 0.000050 0.000593 0.000002 0.343990 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.024283 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000477 25 C 0.001341 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005237 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039286 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243593 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039844 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004887 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.669178 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.531181 -0.000122 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000122 0.494823 0.000118 0.000000 -0.000001 34 H -0.000000 0.000000 0.000118 0.563203 -0.000161 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000161 0.593092 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.486183 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000216 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006121 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006255 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000020 -0.000086 -0.000000 -0.000000 0.000605 43 H -0.000000 0.000005 0.001123 -0.000007 -0.000000 0.000043 37 38 39 40 41 42 1 S -0.027376 0.000032 -0.000000 -0.000000 0.000089 -0.000022 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012879 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003016 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000206 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000198 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.005836 -0.011550 -0.000186 -0.000181 -0.012566 0.000000 25 C -0.005675 -0.036292 0.002943 0.003121 -0.040266 0.000000 26 C 0.002472 0.372497 -0.027430 0.000502 0.004602 0.000000 27 C 0.000103 -0.029216 0.378854 0.004111 0.000458 -0.000000 28 C 0.000001 0.003578 -0.039605 -0.040498 0.003760 0.000000 29 C 0.000002 0.000529 0.004024 0.379497 -0.032795 -0.000000 30 C -0.000183 0.004464 0.000574 -0.027816 0.376959 -0.000000 31 C 0.000000 -0.000216 -0.006121 -0.006255 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000605 37 H 0.449953 0.002475 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002475 0.549183 -0.004682 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004682 0.534814 -0.000130 0.000015 0.000000 40 H 0.000000 0.000015 -0.000130 0.536485 -0.004623 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004623 0.536523 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506321 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017274 43 1 S 0.001001 2 F -0.000000 3 F 0.000175 4 O -0.001752 5 H -0.000290 6 N 0.000088 7 N 0.002621 8 N -0.035301 9 N -0.000020 10 N 0.000000 11 C -0.000228 12 C -0.000754 13 C 0.383533 14 C -0.038095 15 C 0.006043 16 C 0.000031 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000007 21 C -0.002347 22 C 0.001064 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001123 34 H -0.000007 35 H -0.000000 36 H 0.000043 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017274 43 H 0.518165 Mulliken charges: 1 1 S 0.447462 2 F -0.315258 3 F -0.328072 4 O -0.564320 5 H 0.350228 6 N -0.514620 7 N -0.285136 8 N -0.297080 9 N -0.485420 10 N -0.513048 11 C 0.205925 12 C 0.299456 13 C -0.031648 14 C 0.141522 15 C 0.006930 16 C -0.208888 17 C 0.334798 18 C -0.217979 19 C -0.209164 20 C 0.271117 21 C -0.032342 22 C 0.049411 23 C -0.307265 24 C 0.282597 25 C 0.062961 26 C -0.126046 27 C -0.089245 28 C 0.050987 29 C -0.082310 30 C -0.111174 31 C 0.265368 32 H 0.144603 33 H 0.170471 34 H 0.134173 35 H 0.114901 36 H 0.200177 37 H 0.217395 38 H 0.144806 39 H 0.156381 40 H 0.155241 41 H 0.152219 42 H 0.177702 43 H 0.182186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.447462 2 F -0.315258 3 F -0.328072 4 O -0.214092 6 N -0.514620 7 N -0.285136 8 N -0.297080 9 N -0.485420 10 N -0.513048 11 C 0.350528 12 C 0.469927 13 C 0.328239 14 C 0.141522 15 C 0.006930 16 C -0.074715 17 C 0.334798 18 C -0.103078 19 C -0.209164 20 C 0.271117 21 C 0.167835 22 C 0.049411 23 C -0.089870 24 C 0.282597 25 C 0.062961 26 C 0.018761 27 C 0.067136 28 C 0.050987 29 C 0.072931 30 C 0.041045 31 C 0.265368 Electronic spatial extent (au): = 101784.7539 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9597 Y= -11.4344 Z= 9.4304 Tot= 14.8526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.8159 YY= -348.1618 ZZ= -143.4928 XY= -8.7046 XZ= 46.2750 YZ= -23.2789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.6743 YY= -124.6717 ZZ= 79.9974 XY= -8.7046 XZ= 46.2750 YZ= -23.2789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6352 YYY= -6050.7042 ZZZ= -4733.5645 XYY= -567.6514 XXY= -1385.4879 XXZ= -1124.0698 XZZ= 147.7024 YZZ= -2078.3761 YYZ= -2007.7596 XYZ= 236.1403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7469.8510 YYYY= -85471.7166 ZZZZ= -105500.3060 XXXY= -8292.6064 XXXZ= -5339.6915 YYYX= -10855.5437 YYYZ= -38228.9732 ZZZX= -93.1834 ZZZY= -48907.4495 XXYY= -12378.9163 XXZZ= -12170.6487 YYZZ= -34220.0801 XXYZ= -8864.9384 YYXZ= -786.5806 ZZXY= 529.4678 N-N= 2.822040618110D+03 E-N=-9.752289463596D+03 KE= 1.743616890802D+03 I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 2 03:08:00 2023. Job cpu time: 1 days 18 hours 21 minutes 9.9 seconds. Elapsed time: 0 days 10 hours 36 minutes 8.3 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1